*************************************************
******************* 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
   &GeometryIndex 1
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   &NCorelessECP [&Type "Integer"] 0
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.191252552415    4.352540469891    3.911533021387
              C     -1.106797613231    2.276154755877    5.544389760291
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              N      2.858091837357    6.244812960441    5.328215701255
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              H      0.620424920037    7.736495875560    2.459396572617
              H      1.957181855054    4.541304453731   -0.017712751275
              Cu     3.983681676287    4.474364150311    1.934305543520
$End
$SCF_Mulliken_Population_Analysis
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9                                      1.4587606204413439e-01
10                                     1.5058503480297447e-01
11                                     7.4615869359837994e-02
12                                    -3.6236074291699261e-01
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14                                     3.0504824587864388e-01
15                                     1.8652149061480117e-01
16                                    -1.5721406946112904e-01
17                                     4.9194530118928270e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
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   &Method [&Type "String"] "SCF"
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$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
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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                                      1.3781355437586429e+00
2                                      9.7120590947501206e-01
3                                      1.3311042393933858e+00
4                                      9.6852316613316169e-01
5                                      1.2869089547725534e+00
6                                      1.0025208750891386e+00
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9                                      1.3776083370209524e+00
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12                                     1.0776343530289887e+00
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14                                     1.7565548999041705e-01
15                                     5.8888511357760964e-01
16                                     8.8996523283392170e-01
17                                     8.9006599035220657e-01
18                                     2.8449726445744405e-01
19                                     7.5409770797197218e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
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7                                                        1
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9                                                        1
10                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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4                                      6.1394018099413454e+00
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6                                      8.4869280946306969e-01
7                                      8.4663618746448088e-01
8                                      8.4890568581503079e-01
9                                      8.5412393795586561e-01
10                                     8.4941496519702508e-01
11                                     5.9253841306401647e+00
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13                                     7.0078588557920929e-01
14                                     6.9495175412135612e-01
15                                     8.1347850938519861e-01
16                                     1.1572140694611299e+00
17                                     2.8508054698810703e+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                                     -2.1423140576418653e-01
4                                     -1.3940180994134543e-01
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6                                      1.5130719053693031e-01
7                                      1.5336381253551912e-01
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9                                      1.4587606204413439e-01
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11                                     7.4615869359835330e-02
12                                    -3.6236074291699172e-01
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14                                     3.0504824587864388e-01
15                                     1.8652149061480139e-01
16                                    -1.5721406946112992e-01
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   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8737133867247895e+00
1                                      3.9565593761274682e+00
2                                      3.5388613258335102e+00
3                                      3.9380566330367035e+00
4                                      3.9154651029385974e+00
5                                      3.8868830986420235e+00
6                                      9.6380878537987247e-01
7                                      9.6237855585232790e-01
8                                      9.6722952760593672e-01
9                                      9.7438904964712858e-01
10                                     9.6538381496880943e-01
11                                     3.8786499039070765e+00
12                                     3.2674396913807247e+00
13                                     9.2299838371024401e-01
14                                     9.1629853239939330e-01
15                                     9.8543910068798801e-01
16                                     1.0059092373405856e+00
17                                     1.7307582656080314e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8737133867248046e+00
1                                      3.9565593761275748e+00
2                                      3.5388613258336390e+00
3                                      3.9380566330367621e+00
4                                      3.9154651029386978e+00
5                                      3.8868830986420200e+00
6                                      9.6380878537985049e-01
7                                      9.6237855585232190e-01
8                                      9.6722952760597458e-01
9                                      9.7438904964712059e-01
10                                     9.6538381496880099e-01
11                                     3.8786499039073465e+00
12                                     3.2674396913807620e+00
13                                     9.2299838371025578e-01
14                                     9.1629853239939796e-01
15                                     9.8543910068805185e-01
16                                     1.0059092373405949e+00
17                                     1.7307582656081308e+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
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670911937605727e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670911937605727e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840962144657510e+01
   &eCorr [&Type "Double"]      -3.8570564727954411e+00
   &eXC [&Type "Double"]      -9.2698018617452945e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 1
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7167679000000007e-02
   &NPoints [&Type "Integer"] 1634
   &SurfaceArea [&Type "Double"]       6.1629095943200002e+02
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.7131150999999999e+01
   &PREP [&Type "Double"]       9.3274000000000001e-01
   &FOCK [&Type "Double"]       2.3705157000000003e+01
   &DENS [&Type "Double"]       2.0066199999999412e-01
   &ETOT [&Type "Double"]       1.6257239999999982e+00
   &POP [&Type "Double"]       4.5764999999999390e-02
   &TRAFO [&Type "Double"]       7.3579000000002281e-02
   &DIIS [&Type "Double"]       4.0812399999999638e-01
   &SOSCF [&Type "Double"]       3.3341800000000354e-01
   &XC [&Type "Double"]       1.3100787999999994e+01
   &FOCKSTART [&Type "Double"]       4.8410999999999649e-02
   &SOLV [&Type "Double"]       1.2525339999999945e+00
   &SOLV_INIT [&Type "Double"]       8.1858999999999904e-02
   &INT_PREP [&Type "Double"]       3.9999999987827550e-06
   &INT_BF [&Type "Double"]       1.4914700000001435e-01
   &INT_DENS [&Type "Double"]       1.3776000000001076e-01
   &INT_DENSIO [&Type "Double"]       1.0682464631999997e+04
   &INT_FUNC [&Type "Double"]       1.3377999999960366e-02
   &INT_POT [&Type "Double"]       1.4950800000000175e-01
   &INT_POTIO [&Type "Double"]       7.8460000000233343e-03
   &INT_SUM [&Type "Double"]       2.6849999999987162e-03
   &SPLITRIJ [&Type "Double"]       9.9593900000000668e-01
   &COSX [&Type "Double"]       8.3853170000000041e+00
$End
$VdW_Correction
   &GeometryIndex 1
   &vdW [&Type "Double"]      -3.5807108232681656e-02
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.9671270008688052e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.3559187472524789e-06
1                                      1.6767714129788762e-05
2                                     -1.7265917370061187e-06
3                                      2.3980945815606117e-05
4                                      1.1019473892838461e-06
5                                      1.3011328558075523e-05
6                                     -1.3610338144105487e-04
7                                      2.2677980606223284e-05
8                                      2.6328787635273656e-05
9                                      2.7055368331383518e-05
10                                     5.1576219589182350e-05
11                                    -1.5471453191887149e-05
12                                    -2.8490480572699900e-05
13                                     1.8651283299569521e-05
14                                     2.2229029741865946e-05
15                                    -1.2458956198669257e-05
16                                     7.8211407725119794e-06
17                                     2.5762097675098642e-05
18                                     8.5959489979676876e-07
19                                     1.2491746822615427e-05
20                                    -2.0894280009883695e-07
21                                    -1.6133429853797349e-05
22                                     3.0091531688049023e-05
23                                     2.4325582933080341e-05
24                                     8.5612678796399399e-06
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30                                    -1.2306760862891318e-05
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32                                     3.0930353466018448e-05
33                                     3.3491896218252135e-03
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37                                     2.7597546899011402e-06
38                                     6.1301073842651166e-05
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42                                    -1.5580126357755649e-06
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44                                    -9.6967604618197192e-06
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47                                     4.2444818144611861e-05
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51                                    -1.0190932178040925e-04
52                                     4.6402539845661426e-05
53                                     1.4903630894286442e-04
   &Method [&Type "String"] "SCF"
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$End
$Geometry
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              C     -3.438970626126    4.926122644064    2.646558796916
              C     -1.191256787805    4.352775812682    3.912007068188
              C     -1.107000814725    2.276520699478    5.545121060191
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              H     -3.178513510389   -0.781570788555    7.193490755698
              C      0.985035327161    6.019410517454    3.503736634411
              N      2.858424698685    6.244427711229    5.328068693977
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              H      3.671740222626    7.956631685414    5.567680604046
              H      0.620733791475    7.736739680403    2.459739978105
              H      1.955516948132    4.542603065853   -0.017829438175
              Cu     3.982604900590    4.474247379265    1.933464159121
$End
$SCF_Mulliken_Population_Analysis
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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10                                     1.5059194549449129e-01
11                                     7.4077140858704205e-02
12                                    -3.6212118809532523e-01
13                                     2.9921977958705426e-01
14                                     3.0506383210285315e-01
15                                     1.8658167326665742e-01
16                                    -1.5738542189104532e-01
17                                     4.9194129874248915e-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 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                                     -1.2089200038191894e-01
1                                     -7.8045690519424227e-02
2                                     -1.4594440316686974e-01
3                                     -8.7362165009102100e-02
4                                     -1.2133001482108874e-01
5                                     -1.0979198308400751e-01
6                                      1.5528482756281425e-01
7                                      1.5487040471153979e-01
8                                      1.6050378238190688e-01
9                                      1.5778111641909598e-01
10                                     1.5498427365829925e-01
11                                    -1.8206902314730833e-01
12                                     8.7568072871381908e-02
13                                     2.0324573585722538e-01
14                                     2.1171650842427214e-01
15                                     1.7790294018084796e-01
16                                    -5.0691969589019781e-02
17                                     4.3226958765114176e-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"] 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                                      1.4299199284043680e+00
1                                      1.3781624200922411e+00
2                                      9.7116240804903287e-01
3                                      1.3310960577189654e+00
4                                      9.6852977946610030e-01
5                                      1.2868692735640272e+00
6                                      1.0024568013205586e+00
7                                      1.4481254744985574e+00
8                                      9.6657817509138699e-01
9                                      1.3775975398032931e+00
10                                     9.6808016846728462e-01
11                                     9.6444047028015778e-01
12                                     1.0779510877384362e+00
13                                     9.7475506145637014e-01
14                                     1.7574865199744039e-01
15                                     5.8893867882883943e-01
16                                     8.8995425283426810e-01
17                                     8.9005275543526485e-01
18                                     2.8431475293635988e-01
19                                     7.5417006555359556e-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                                      6.1140881071133046e+00
1                                      6.1917862312890524e+00
2                                      5.8125677356843042e+00
3                                      6.2142773146263659e+00
4                                      6.1393424097480587e+00
5                                      6.1175116847237145e+00
6                                      8.4867870025740455e-01
7                                      8.4664006715952145e-01
8                                      8.4890582299206963e-01
9                                      8.5417098647231993e-01
10                                     8.4940805450550916e-01
11                                     5.9259228591412958e+00
12                                     7.3621211880953288e+00
13                                     7.0078022041294608e-01
14                                     6.9493616789714685e-01
15                                     8.1341832673334258e-01
16                                     1.1573854218910451e+00
17                                     2.8508058701257507e+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                                     -1.1408810711330464e-01
1                                     -1.9178623128905237e-01
2                                      1.8743226431569582e-01
3                                     -2.1427731462636590e-01
4                                     -1.3934240974805867e-01
5                                     -1.1751168472371454e-01
6                                      1.5132129974259545e-01
7                                      1.5335993284047855e-01
8                                      1.5109417700793037e-01
9                                      1.4582901352768007e-01
10                                     1.5059194549449084e-01
11                                     7.4077140858704205e-02
12                                    -3.6212118809532878e-01
13                                     2.9921977958705392e-01
14                                     3.0506383210285315e-01
15                                     1.8658167326665742e-01
16                                    -1.5738542189104510e-01
17                                     4.9194129874249271e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8737193908943759e+00
1                                      3.9566838186497790e+00
2                                      3.5382510173058970e+00
3                                      3.9381232485317712e+00
4                                      3.9154108637558096e+00
5                                      3.8869604869307803e+00
6                                      9.6380448446459877e-01
7                                      9.6238099014730683e-01
8                                      9.6723811813957838e-01
9                                      9.7440562190603075e-01
10                                     9.6537903294614402e-01
11                                     3.8790436763662672e+00
12                                     3.2674740826277411e+00
13                                     9.2299317532826763e-01
14                                     9.1628411199663851e-01
15                                     9.8547662252996138e-01
16                                     1.0058772496861479e+00
17                                     1.7305574140128357e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8737193908944993e+00
1                                      3.9566838186499762e+00
2                                      3.5382510173058117e+00
3                                      3.9381232485317383e+00
4                                      3.9154108637558700e+00
5                                      3.8869604869309189e+00
6                                      9.6380448446456124e-01
7                                      9.6238099014728129e-01
8                                      9.6723811813959693e-01
9                                      9.7440562190603186e-01
10                                     9.6537903294616412e-01
11                                     3.8790436763663685e+00
12                                     3.2674740826277127e+00
13                                     9.2299317532826120e-01
14                                     9.1628411199663784e-01
15                                     9.8547662252999302e-01
16                                     1.0058772496861450e+00
17                                     1.7305574140128286e+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                                     -1.9670911960312069e+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"]      -1.9670911960312069e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841035741291876e+01
   &eCorr [&Type "Double"]      -3.8570615709725278e+00
   &eXC [&Type "Double"]      -9.2698097312264409e+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"]      -9.7168974000000005e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1628242873700003e+02
$End
$SCF_Timings
   &GeometryIndex 2
   &TOTAL [&Type "Double"]       7.4471840000000000e+00
   &PREP [&Type "Double"]       9.6941299999999997e-01
   &FOCK [&Type "Double"]       6.1036160000000006e+00
   &DENS [&Type "Double"]       7.9015000000000946e-02
   &ETOT [&Type "Double"]       4.3987999999999694e-02
   &POP [&Type "Double"]       5.7397999999999172e-02
   &TRAFO [&Type "Double"]       3.7827999999999307e-02
   &DIIS [&Type "Double"]       5.0294000000000061e-02
   &SOSCF [&Type "Double"]       2.6846799999999993e-01
   &XC [&Type "Double"]       1.1837359999999995e+00
   &FOCKSTART [&Type "Double"]       2.2646999999999751e-02
   &SOLV [&Type "Double"]       6.2094699999999925e-01
   &SOLV_INIT [&Type "Double"]       9.8581000000000030e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.4422999999999693e-02
   &INT_DENS [&Type "Double"]       8.2736000000003918e-02
   &INT_DENSIO [&Type "Double"]       1.4158156399999998e+03
   &INT_FUNC [&Type "Double"]       7.3790000000082401e-03
   &INT_POT [&Type "Double"]       8.5905999999998928e-02
   &INT_POTIO [&Type "Double"]       2.5139999999967966e-03
   &INT_SUM [&Type "Double"]       1.4400000000007740e-03
   &SPLITRIJ [&Type "Double"]       4.0509700000000026e-01
   &COSX [&Type "Double"]       4.2529159999999990e+00
$End
$VdW_Correction
   &GeometryIndex 2
   &vdW [&Type "Double"]      -3.5808132481463292e-02
$End
$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -1.9671270041636883e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 2
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7379794041115213e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9400085181328350e+01
1                                      1.9709638895823673e+00
2                                     -6.0689868022439102e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7181763230593486e+01
1                                     -7.9922916174800296e-01
2                                      7.1656256068708819e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2183219507348646e+00
1                                      1.1717347278343644e+00
2                                      1.0966388046269717e+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     -5.579544649162    3.467140837600    3.033875078584
              C     -3.437187974875    4.924429565541    2.643562302002
              C     -1.189796425067    4.351422284734    3.909737412100
              C     -1.106274905109    2.276270661982    5.544292640238
              C     -3.251913685003    0.821605430835    5.925825811050
              C     -5.491449293856    1.414272868790    4.675990249750
              H     -7.316826050572    3.932260046265    2.061110433375
              H     -7.161955626813    0.274169924789    4.979384966918
              H     -3.495832980689    6.519273786780    1.362410703858
              H      0.626083643521    1.763009130932    6.506291832213
              H     -3.178741848580   -0.780225814411    7.194422110052
              C      0.986922821369    6.017314734540    3.500713788743
              N      2.861649008253    6.243545857276    5.327209231809
              H      2.756002795110    5.176337068542    6.907061208694
              H      3.675642126813    7.955595323381    5.565625254433
              H      0.623349062769    7.734092687519    2.455556458925
              H      1.932927072563    4.555904579670    0.008267493752
              Cu     3.978840870887    4.472403623250    1.933651661827
$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                                     -1.1417918264725913e-01
1                                     -1.9219566331202476e-01
2                                      1.8898152237135513e-01
3                                     -2.1473149705108874e-01
4                                     -1.3931062868775257e-01
5                                     -1.1800895309528414e-01
6                                      1.5117454077649284e-01
7                                      1.5316734986625291e-01
8                                      1.5090386703629033e-01
9                                      1.4565645731808763e-01
10                                     1.5043984101674179e-01
11                                     6.9213535232450774e-02
12                                    -3.6394279194602674e-01
13                                     2.9901808190514512e-01
14                                     3.0475362000027395e-01
15                                     1.8704544817189661e-01
16                                    -1.5454013794905941e-01
17                                     4.9655459099300714e-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 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                                     -1.2111053303282038e-01
1                                     -7.8483111116118387e-02
2                                     -1.4625183163853261e-01
3                                     -8.7766585012364118e-02
4                                     -1.2157650886828453e-01
5                                     -1.1030544723539570e-01
6                                      1.5521527015067793e-01
7                                      1.5477479529823335e-01
8                                      1.6042042972274395e-01
9                                      1.5772076707922611e-01
10                                     1.5491421860482812e-01
11                                    -1.8390233047271920e-01
12                                     8.5762854923852494e-02
13                                     2.0295965892987489e-01
14                                     2.1137851433849564e-01
15                                     1.7773710663733244e-01
16                                    -4.6116955267249793e-02
17                                     4.3462968695772730e-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"] 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                                      1.4300672832946064e+00
1                                      1.3781785796590782e+00
2                                      9.7121494659311836e-01
3                                      1.3316047915062419e+00
4                                      9.6858742936811004e-01
5                                      1.2874812843641292e+00
6                                      9.9961082315790217e-01
7                                      1.4476268414575435e+00
8                                      9.6672512028711255e-01
9                                      1.3780268924339594e+00
10                                     9.6815521747880773e-01
11                                     9.6450460670553595e-01
12                                     1.0756588934186495e+00
13                                     9.7542179056222700e-01
14                                     1.8206610385336858e-01
15                                     5.9149225491363322e-01
16                                     8.9019056182327438e-01
17                                     8.9030138653831614e-01
18                                     2.8322035616143038e-01
19                                     7.4971105653894798e-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                                      6.1141791826472547e+00
1                                      6.1921956633120292e+00
2                                      5.8110184776286440e+00
3                                      6.2147314970510932e+00
4                                      6.1393106286877508e+00
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6                                      8.4882545922350716e-01
7                                      8.4683265013374731e-01
8                                      8.4909613296370934e-01
9                                      8.5434354268191237e-01
10                                     8.4956015898325821e-01
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12                                     7.3639427919460285e+00
13                                     7.0098191809485444e-01
14                                     6.9524637999972616e-01
15                                     8.1295455182810361e-01
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   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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3                                     -2.1473149705109318e-01
4                                     -1.3931062868775079e-01
5                                     -1.1800895309528325e-01
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8                                      1.5090386703629066e-01
9                                      1.4565645731808763e-01
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                                                         0

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3                                      3.9382293103382278e+00
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6                                      9.6382470036815948e-01
7                                      9.6242789205517942e-01
8                                      9.6724168021734247e-01
9                                      9.7448889694157348e-01
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12                                     3.2643987943473523e+00
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14                                     9.1644146869568122e-01
15                                     9.8549982092725807e-01
16                                     1.0065720506694338e+00
17                                     1.7257801354573061e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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3                                      3.9382293103383779e+00
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15                                     9.8549982092729793e-01
16                                     1.0065720506694387e+00
17                                     1.7257801354573843e+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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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.1588798361199997e+02
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$SCF_Timings
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$Single_Point_Data
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   &Method [&Type "String"] "SCF"
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              N      2.859857162461    6.242920279512    5.326564561598
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              H      3.671877128582    7.955538788681    5.566438016590
              H      0.624541389094    7.734735285104    2.455726299999
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              Cu     3.983300224926    4.472253701636    1.934479435547
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0                                     -1.9670906974133611e+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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$VdW_Correction
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$Single_Point_Data
   &GeometryIndex 5
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              H      0.624383394071    7.734345725724    2.453896624860
              H      1.949967403669    4.547816247835    0.007239548475
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   &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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$VdW_Correction
   &GeometryIndex 6
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$Single_Point_Data
   &GeometryIndex 6
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$SCF_Nuc_Gradient
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$Geometry
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$SCF_Mulliken_Population_Analysis
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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$SCF_Loewdin_Population_Analysis
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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$SCF_Mayer_Population_Analysis
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9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
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13                                                      11                           6                          15                           1
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15                                                      11                           6                          17                          29
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17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
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   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
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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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6                                      8.4883576004855810e-01
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15                                     8.1301318731863004e-01
16                                     1.1538897450618562e+00
17                                     2.8505625006713753e+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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6                                      1.5116423995144190e-01
7                                      1.5317057429216074e-01
8                                      1.5092366445779382e-01
9                                      1.4605851569192363e-01
10                                     1.5043267444567876e-01
11                                     8.0038470044924814e-02
12                                    -3.6645994149937788e-01
13                                     2.9878135880154089e-01
14                                     3.0449388396628807e-01
15                                     1.8698681268136996e-01
16                                    -1.5388974506185615e-01
17                                     4.9437499328624668e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8735684281985989e+00
1                                      3.9559434664895878e+00
2                                      3.5458349745147562e+00
3                                      3.9371443994616975e+00
4                                      3.9153942878811971e+00
5                                      3.8869621259878961e+00
6                                      9.6382532723065806e-01
7                                      9.6243393335640626e-01
8                                      9.6720319373559971e-01
9                                      9.7440151803942632e-01
10                                     9.6542353373633094e-01
11                                     3.8726447032818179e+00
12                                     3.2649900068278566e+00
13                                     9.2332245194198559e-01
14                                     9.1667801224917822e-01
15                                     9.8449161148015774e-01
16                                     1.0065221922016561e+00
17                                     1.7219995830431500e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8735684281985270e+00
1                                      3.9559434664897442e+00
2                                      3.5458349745147490e+00
3                                      3.9371443994616184e+00
4                                      3.9153942878811039e+00
5                                      3.8869621259879299e+00
6                                      9.6382532723064029e-01
7                                      9.6243393335641803e-01
8                                      9.6720319373564489e-01
9                                      9.7440151803948738e-01
10                                     9.6542353373636847e-01
11                                     3.8726447032818010e+00
12                                     3.2649900068278033e+00
13                                     9.2332245194198892e-01
14                                     9.1667801224916956e-01
15                                     9.8449161148014475e-01
16                                     1.0065221922016290e+00
17                                     1.7219995830431500e+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                                     -1.9670907746223966e+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"]      -1.9670907746223966e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841311498322909e+01
   &eCorr [&Type "Double"]      -3.8571132382769520e+00
   &eXC [&Type "Double"]      -9.2698424736599861e+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"]      -9.7130907000000002e-02
   &NPoints [&Type "Integer"] 1633
   &SurfaceArea [&Type "Double"]       6.1612368117899996e+02
$End
$SCF_Timings
   &GeometryIndex 7
   &TOTAL [&Type "Double"]       5.9318290000000005e+00
   &PREP [&Type "Double"]       9.7881799999999997e-01
   &FOCK [&Type "Double"]       4.7876409999999989e+00
   &DENS [&Type "Double"]       5.1839000000000190e-02
   &ETOT [&Type "Double"]       2.9370000000001895e-02
   &POP [&Type "Double"]       5.8761999999999759e-02
   &TRAFO [&Type "Double"]       3.7664000000000364e-02
   &DIIS [&Type "Double"]       4.5443000000000122e-02
   &SOSCF [&Type "Double"]       1.4323199999999936e-01
   &XC [&Type "Double"]       8.8269000000000086e-01
   &FOCKSTART [&Type "Double"]       1.8433000000000144e-02
   &SOLV [&Type "Double"]       3.9026799999999962e-01
   &SOLV_INIT [&Type "Double"]       9.8754000000000008e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       4.4003999999991272e-02
   &INT_DENS [&Type "Double"]       4.4980000000002685e-02
   &INT_DENSIO [&Type "Double"]       8.4431019800000001e+02
   &INT_FUNC [&Type "Double"]       4.0459999999991059e-03
   &INT_POT [&Type "Double"]       4.8931000000001834e-02
   &INT_POTIO [&Type "Double"]       1.6660000000030539e-03
   &INT_SUM [&Type "Double"]       8.5799999999958132e-04
   &SPLITRIJ [&Type "Double"]       2.9332800000000070e-01
   &COSX [&Type "Double"]       3.7400559999999996e+00
$End
$VdW_Correction
   &GeometryIndex 7
   &vdW [&Type "Double"]      -3.5810482197630812e-02
$End
$Single_Point_Data
   &GeometryIndex 7
   &FinalEnergy [&Type "Double"]      -1.9671265851045941e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 7
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7369728197221890e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9482931617555320e+01
1                                      1.9469216051698870e+00
2                                     -6.0845636047364238e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7249846843592977e+01
1                                     -7.7673463023544986e-01
2                                      7.1499344565478360e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2330847739623430e+00
1                                      1.1701869749344371e+00
2                                      1.0653708518114122e+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     -5.581334193886    3.469975344042    3.037789565474
              C     -3.437899305361    4.924669621869    2.642614180399
              C     -1.188292404734    4.348280230124    3.902660885985
              C     -1.103347095738    2.272598642060    5.535878936928
              C     -3.250047675625    0.820468403130    5.922585846270
              C     -5.492017987992    1.416403089412    4.678923546076
              H     -7.320440156767    3.937984043075    2.069642508614
              H     -7.163292120207    0.278472557697    4.986206539066
              H     -3.497935438844    6.520327631425    1.362484584071
              H      0.631019034519    1.756677783953    6.492937340295
              H     -3.175493280050   -0.781961394533    7.190371585562
              C      0.991512454919    6.011753727578    3.489579304610
              N      2.858670197031    6.245242463040    5.325992787824
              H      2.743857332159    5.182329041989    6.907961748180
              H      3.664653656296    7.960654587519    5.566255933676
              H      0.625449918163    7.729525631786    2.446980022440
              H      1.931167420601    4.557792607241    0.034535341219
              Cu     3.995663607076    4.467628586605    1.941587981633
$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                                     -1.1423889514603580e-01
1                                     -1.9244652295983045e-01
2                                      1.8366568535290551e-01
3                                     -2.1487663808378432e-01
4                                     -1.3952199646264862e-01
5                                     -1.1849889536950720e-01
6                                      1.5100463910791384e-01
7                                      1.5297234148007144e-01
8                                      1.5071470553781963e-01
9                                      1.4586531029804251e-01
10                                     1.5028213258171630e-01
11                                     7.5052354476306427e-02
12                                    -3.6825336025100253e-01
13                                     2.9859852445211388e-01
14                                     3.0419728829195924e-01
15                                     1.8747664694292943e-01
16                                    -1.5089943869335931e-01
17                                     4.9890611844418586e-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 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                                     -1.2131683801697069e-01
1                                     -7.9149666098532023e-02
2                                     -1.4657239070958283e-01
3                                     -8.8330788495284196e-02
4                                     -1.2179818322802483e-01
5                                     -1.1090952771108764e-01
6                                      1.5514175092423654e-01
7                                      1.5468838977318544e-01
8                                      1.6030853463355210e-01
9                                      1.5772469361625185e-01
10                                     1.5483802398788216e-01
11                                    -1.8482365950027813e-01
12                                     8.3553108009316368e-02
13                                     2.0257137490856347e-01
14                                     2.1090313709854891e-01
15                                     1.7732240927727971e-01
16                                    -4.0715546791247892e-02
17                                     4.3656517832202368e-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"] 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                                      1.4296518048789848e+00
1                                      1.3783536468350586e+00
2                                      9.7132679147645407e-01
3                                      1.3327140588952768e+00
4                                      9.6862411549692640e-01
5                                      1.2883724965283301e+00
6                                      9.9954414179734363e-01
7                                      1.4472439035919009e+00
8                                      9.6673068094679659e-01
9                                      1.3784246660091000e+00
10                                     9.6821231050291068e-01
11                                     9.6461589944683346e-01
12                                     1.0714817408105759e+00
13                                     9.7633852656303699e-01
14                                     1.8547409378678908e-01
15                                     5.8689990610739695e-01
16                                     8.9060869054904857e-01
17                                     8.9069257608016605e-01
18                                     2.8333745454137699e-01
19                                     7.4424547223867021e-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                                      6.1142388951460340e+00
1                                      6.1924465229598278e+00
2                                      5.8163343146470936e+00
3                                      6.2148766380837861e+00
4                                      6.1395219964626477e+00
5                                      6.1184988953695036e+00
6                                      8.4899536089208638e-01
7                                      8.4702765851992812e-01
8                                      8.4928529446218071e-01
9                                      8.5413468970195805e-01
10                                     8.4971786741828415e-01
11                                     5.9249476455236891e+00
12                                     7.3682533602510025e+00
13                                     7.0140147554788634e-01
14                                     6.9580271170804053e-01
15                                     8.1252335305707057e-01
16                                     1.1508994386933593e+00
17                                     2.8501093881555803e+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                                     -1.1423889514603403e-01
1                                     -1.9244652295982778e-01
2                                      1.8366568535290639e-01
3                                     -2.1487663808378610e-01
4                                     -1.3952199646264773e-01
5                                     -1.1849889536950364e-01
6                                      1.5100463910791362e-01
7                                      1.5297234148007188e-01
8                                      1.5071470553781929e-01
9                                      1.4586531029804195e-01
10                                     1.5028213258171585e-01
11                                     7.5052354476310867e-02
12                                    -3.6825336025100253e-01
13                                     2.9859852445211366e-01
14                                     3.0419728829195947e-01
15                                     1.8747664694292943e-01
16                                    -1.5089943869335931e-01
17                                     4.9890611844419652e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8735186992290185e+00
1                                      3.9564870347072514e+00
2                                      3.5407421601301747e+00
3                                      3.9372894171920354e+00
4                                      3.9151756045556434e+00
5                                      3.8869969732239085e+00
6                                      9.6384874678494425e-01
7                                      9.6247943487484700e-01
8                                      9.6721893932913983e-01
9                                      9.7450452625364892e-01
10                                     9.6544263425747801e-01
11                                     3.8768948443139379e+00
12                                     3.2618602257185554e+00
13                                     9.2343443524151536e-01
14                                     9.1682484799061370e-01
15                                     9.8449233057589969e-01
16                                     1.0072212162596492e+00
17                                     1.7168077927905685e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8735186992289368e+00
1                                      3.9564870347071244e+00
2                                      3.5407421601301960e+00
3                                      3.9372894171922939e+00
4                                      3.9151756045557082e+00
5                                      3.8869969732239165e+00
6                                      9.6384874678496368e-01
7                                      9.6247943487484322e-01
8                                      9.6721893932913139e-01
9                                      9.7450452625370498e-01
10                                     9.6544263425744137e-01
11                                     3.8768948443140596e+00
12                                     3.2618602257185056e+00
13                                     9.2343443524150448e-01
14                                     9.1682484799060893e-01
15                                     9.8449233057595698e-01
16                                     1.0072212162596592e+00
17                                     1.7168077927906253e+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 8
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670902193550060e+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"]      -1.9670902193550060e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842698402502663e+01
   &eCorr [&Type "Double"]      -3.8572915099863465e+00
   &eXC [&Type "Double"]      -9.2699989912489002e+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"]      -9.7103594000000001e-02
   &NPoints [&Type "Integer"] 1634
   &SurfaceArea [&Type "Double"]       6.1573996026899999e+02
$End
$SCF_Timings
   &GeometryIndex 8
   &TOTAL [&Type "Double"]       1.2407402000000001e+01
   &PREP [&Type "Double"]       9.7459600000000002e-01
   &FOCK [&Type "Double"]       1.0959131999999999e+01
   &DENS [&Type "Double"]       1.1694999999999922e-01
   &ETOT [&Type "Double"]       7.1983999999997828e-02
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0                                                        1
$End
$DFT_Energy
   &GeometryIndex 11
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670902667759817e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842284599749362e+01
   &eCorr [&Type "Double"]      -3.8572112436789503e+00
   &eXC [&Type "Double"]      -9.2699495843428309e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 11
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7098660000000003e-02
   &NPoints [&Type "Integer"] 1630
   &SurfaceArea [&Type "Double"]       6.1590628471699995e+02
$End
$SCF_Timings
   &GeometryIndex 11
   &TOTAL [&Type "Double"]       9.2918979999999998e+00
   &PREP [&Type "Double"]       1.0002450000000001e+00
   &FOCK [&Type "Double"]       8.0949230000000014e+00
   &DENS [&Type "Double"]       4.4765000000001720e-02
   &ETOT [&Type "Double"]       2.9289000000000343e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       3.8389999999999702e-02
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   &SOSCF [&Type "Double"]       1.8432699999999791e-01
   &XC [&Type "Double"]       3.0098739999999986e+00
   &FOCKSTART [&Type "Double"]       1.7737999999998033e-02
   &SOLV [&Type "Double"]       3.9365999999999834e-01
   &SOLV_INIT [&Type "Double"]       8.7012000000000089e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       4.6062999999999521e-02
   &INT_DENS [&Type "Double"]       5.1024999999996767e-02
   &INT_DENSIO [&Type "Double"]       1.3516537760000001e+03
   &INT_FUNC [&Type "Double"]       4.1610000000054104e-03
   &INT_POT [&Type "Double"]       5.4045999999996930e-02
   &INT_POTIO [&Type "Double"]       2.0140000000086200e-03
   &INT_SUM [&Type "Double"]       1.0379999999994283e-03
   &SPLITRIJ [&Type "Double"]       3.0124299999999860e-01
   &COSX [&Type "Double"]       4.9312739999999993e+00
$End
$VdW_Correction
   &GeometryIndex 11
   &vdW [&Type "Double"]      -3.5816334973237850e-02
$End
$Single_Point_Data
   &GeometryIndex 11
   &FinalEnergy [&Type "Double"]      -1.9671260831109551e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 11
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.8005176206856651e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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6                                     -1.2736926974214524e-04
7                                     -5.4516618793099305e-05
8                                      1.6999800015283701e-04
9                                      7.2978281330295124e-06
10                                     6.8890256559866450e-05
11                                    -2.7312760193900273e-05
12                                    -7.3810957793680413e-05
13                                     9.0295084102674696e-06
14                                    -2.5082057398290332e-06
15                                     5.5690266624022940e-08
16                                    -4.4701173614994957e-06
17                                     4.1469556870148212e-05
18                                    -5.5012597984286878e-06
19                                     1.3168432337193593e-05
20                                     2.3463627986116493e-06
21                                    -1.6278302961524868e-05
22                                     3.0134780329631416e-05
23                                     2.6205926483530835e-05
24                                     1.3908735775628334e-05
25                                    -2.3674229626520710e-06
26                                    -1.2764238932191837e-05
27                                    -1.3176742767207478e-05
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29                                     2.2917660544196608e-05
30                                    -2.3305180865004361e-05
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32                                     3.2456971826462961e-05
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34                                    -4.8832459946704064e-03
35                                    -1.1457685310784562e-02
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37                                    -3.7041200780330756e-05
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50                                     1.1187655566518099e-02
51                                    -6.3677079624265606e-04
52                                     2.2026315278351940e-04
53                                     5.5210562612276518e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$End
$Geometry
   &GeometryIndex 12
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   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.585046232062    3.475061542773    3.045622228346
              C     -3.440789758152    4.927644126470    2.645684958101
              C     -1.188079882201    4.346207409774    3.897194986058
              C     -1.100500614140    2.267809270242    5.526426846809
              C     -3.247866468725    0.817757254549    5.918024126454
              C     -5.493249098535    1.418772736342    4.683055547344
              H     -7.326721856211    3.947205945340    2.084068352279
              H     -7.165102458826    0.282714636982    4.994128983921
              H     -3.503234612139    6.525765858602    1.368725257087
              H      0.636792731799    1.748204451086    6.476263683011
              H     -3.171098781930   -0.786968113779    7.182809055687
              C      0.993970636868    6.008012494568    3.480938741637
              N      2.851507470960    6.249446251425    5.325406502549
              H      2.724624301348    5.191950015451    6.909989436994
              H      3.647045164678    7.969263111316    5.568046770891
              H      0.625167849115    7.725397821587    2.438822587651
              H      1.954657516802    4.542486857431    0.036581410926
              Cu     4.019818052912    4.462090927853    1.953199162577
$End
$SCF_Energy
   &GeometryIndex 12
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670902475299220e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 12
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670902475299220e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842073635080311e+01
   &eCorr [&Type "Double"]      -3.8571560957667401e+00
   &eXC [&Type "Double"]      -9.2699229730847051e+01
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$End
$Solvation_Details
   &GeometryIndex 12
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.7063945999999998e-02
   &NPoints [&Type "Integer"] 1632
   &SurfaceArea [&Type "Double"]       6.1597949789899997e+02
$End
$SCF_Timings
   &GeometryIndex 12
   &TOTAL [&Type "Double"]       8.9987069999999996e+00
   &PREP [&Type "Double"]       1.0006960000000000e+00
   &FOCK [&Type "Double"]       7.5898949999999994e+00
   &DENS [&Type "Double"]       1.0622199999999893e-01
   &ETOT [&Type "Double"]       6.0350999999999377e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.7076000000000562e-02
   &DIIS [&Type "Double"]       4.8000999999999738e-02
   &SOSCF [&Type "Double"]       3.7565100000000129e-01
   &XC [&Type "Double"]       1.5645559999999983e+00
   &FOCKSTART [&Type "Double"]       2.8070000000002038e-02
   &SOLV [&Type "Double"]       7.2814299999999865e-01
   &SOLV_INIT [&Type "Double"]       9.6010000000000040e-02
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       8.6783999999996198e-02
   &INT_DENS [&Type "Double"]       8.9633999999999103e-02
   &INT_DENSIO [&Type "Double"]       2.3958180020000000e+03
   &INT_FUNC [&Type "Double"]       8.0209999999980575e-03
   &INT_POT [&Type "Double"]       7.8489999999993509e-02
   &INT_POTIO [&Type "Double"]       4.4330000000034619e-03
   &INT_SUM [&Type "Double"]       1.3470000000002091e-03
   &SPLITRIJ [&Type "Double"]       5.6183999999999945e-01
   &COSX [&Type "Double"]       4.9813720000000021e+00
$End
$VdW_Correction
   &GeometryIndex 12
   &vdW [&Type "Double"]      -3.5811592887806387e-02
$End
$Single_Point_Data
   &GeometryIndex 12
   &FinalEnergy [&Type "Double"]      -1.9671260591228097e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 12
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7713602204278856e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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1                                      1.9358119483080375e-05
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3                                      2.8884725164053443e-05
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7                                      2.9890503239295681e-06
8                                      9.0817176944034032e-05
9                                      2.4726424430024634e-05
10                                     7.2448174136867057e-05
11                                    -3.3407141919676803e-05
12                                    -4.4121383039069640e-05
13                                     1.2908801941554618e-05
14                                     1.2507420842935242e-05
15                                    -1.2066122419269576e-05
16                                     4.0156447323561344e-06
17                                     3.3929788459149831e-05
18                                    -2.0137232597816374e-06
19                                     1.4392253159679784e-05
20                                     2.5061898204341575e-07
21                                    -1.6485539869374820e-05
22                                     3.2537152846131033e-05
23                                     2.4697624390404002e-05
24                                     9.3446053044865442e-06
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51                                    -2.0218892921239871e-04
52                                     7.6904395973795143e-05
53                                     1.3970174090042651e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 13
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.188087823208    4.346310632222    3.897492857370
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              H     -3.171202447280   -0.787130349153    7.182691792809
              C      0.993373239357    6.008341460930    3.481863047625
              N      2.851938936520    6.249616593583    5.325374482705
              H      2.725281927325    5.192548485347    6.910333348560
              H      3.647777617313    7.969390554415    5.567698737177
              H      0.624828133828    7.724712104283    2.438047805151
              H      1.953035513268    4.543053246954    0.037119108826
              Cu     4.019875047607    4.461114337215    1.953089907395
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 13
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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                                     -1.1420917589350310e-01
1                                     -1.9203216566335257e-01
2                                      1.7659542343210965e-01
3                                     -2.1452725213917923e-01
4                                     -1.3977320201864707e-01
5                                     -1.1833002128610470e-01
6                                      1.5104248198275760e-01
7                                      1.5299901329632082e-01
8                                      1.5077389315493273e-01
9                                      1.4648599600813328e-01
10                                     1.5028094243418988e-01
11                                     8.6255548791233316e-02
12                                    -3.7084752783969677e-01
13                                     2.9839269188527806e-01
14                                     3.0394334499567699e-01
15                                     1.8767817411744447e-01
16                                    -1.5085279080253056e-01
17                                     4.9612462554446779e-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 13
   &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                                     -1.2126882450468557e-01
1                                     -7.9255505282469052e-02
2                                     -1.4673688940595309e-01
3                                     -8.8400913549897098e-02
4                                     -1.2172921610105902e-01
5                                     -1.1086927333006447e-01
6                                      1.5514821008163060e-01
7                                      1.5470806450174168e-01
8                                      1.6028808866421740e-01
9                                      1.5784146987173053e-01
10                                     1.5484405826394787e-01
11                                    -1.8312843027765080e-01
12                                     8.3147988229524294e-02
13                                     2.0254191945468525e-01
14                                     2.1079857038998695e-01
15                                     1.7705809909525105e-01
16                                    -4.0105998996880832e-02
17                                     4.3511858289549110e-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 13
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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                                      1.4290736714239216e+00
1                                      1.3789101339015388e+00
2                                      9.7124425019881744e-01
3                                      1.3332813656622997e+00
4                                      9.6850490170470238e-01
5                                      1.2883793783288224e+00
6                                      1.0034100887961612e+00
7                                      1.4476509553473944e+00
8                                      9.6652043256910758e-01
9                                      1.3780855653086774e+00
10                                     9.6825131479073967e-01
11                                     9.6461769035512335e-01
12                                     1.0697975619426294e+00
13                                     9.7620830610842446e-01
14                                     1.8270617099321501e-01
15                                     5.7819520984187989e-01
16                                     8.9075940069652115e-01
17                                     8.9081635520874758e-01
18                                     2.8433070335864474e-01
19                                     7.4291013847793397e-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                                      6.1142091758934969e+00
1                                      6.1920321656633517e+00
2                                      5.8234045765678895e+00
3                                      6.2145272521391792e+00
4                                      6.1397732020186506e+00
5                                      6.1183300212861020e+00
6                                      8.4895751801724217e-01
7                                      8.4700098670367940e-01
8                                      8.4922610684506816e-01
9                                      8.5351400399186650e-01
10                                     8.4971905756581023e-01
11                                     5.9137444512087685e+00
12                                     7.3708475278396932e+00
13                                     7.0160730811472172e-01
14                                     6.9605665500432301e-01
15                                     8.1232182588255575e-01
16                                     1.1508527908025299e+00
17                                     2.8503875374455543e+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                                     -1.1420917589349688e-01
1                                     -1.9203216566335168e-01
2                                      1.7659542343211054e-01
3                                     -2.1452725213917923e-01
4                                     -1.3977320201865062e-01
5                                     -1.1833002128610204e-01
6                                      1.5104248198275783e-01
7                                      1.5299901329632060e-01
8                                      1.5077389315493184e-01
9                                      1.4648599600813350e-01
10                                     1.5028094243418977e-01
11                                     8.6255548791231540e-02
12                                    -3.7084752783969321e-01
13                                     2.9839269188527828e-01
14                                     3.0394334499567699e-01
15                                     1.8767817411744425e-01
16                                    -1.5085279080252989e-01
17                                     4.9612462554445713e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8734341783232038e+00
1                                      3.9549186035266946e+00
2                                      3.5540649579981523e+00
3                                      3.9362162051876508e+00
4                                      3.9153550078551849e+00
5                                      3.8870300030198095e+00
6                                      9.6384502731165300e-01
7                                      9.6247412435133317e-01
8                                      9.6720883744291519e-01
9                                      9.7432716480189585e-01
10                                     9.6547358224739999e-01
11                                     3.8662636576591201e+00
12                                     3.2622880417862934e+00
13                                     9.2360393925130024e-01
14                                     9.1706381294801731e-01
15                                     9.8378240008549334e-01
16                                     1.0068977886534705e+00
17                                     1.7106600675498598e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8734341783231354e+00
1                                      3.9549186035267612e+00
2                                      3.5540649579983770e+00
3                                      3.9362162051881775e+00
4                                      3.9153550078552461e+00
5                                      3.8870300030197136e+00
6                                      9.6384502731160882e-01
7                                      9.6247412435131552e-01
8                                      9.6720883744290220e-01
9                                      9.7432716480202020e-01
10                                     9.6547358224743607e-01
11                                     3.8662636576590756e+00
12                                     3.2622880417863396e+00
13                                     9.2360393925131223e-01
14                                     9.1706381294802208e-01
15                                     9.8378240008550333e-01
16                                     1.0068977886534520e+00
17                                     1.7106600675499166e+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 13
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670902529569928e+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"]      -1.9670902529569928e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842017042979748e+01
   &eCorr [&Type "Double"]      -3.8571423454426217e+00
   &eXC [&Type "Double"]      -9.2699159388422373e+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"]      -9.7051716999999996e-02
   &NPoints [&Type "Integer"] 1632
   &SurfaceArea [&Type "Double"]       6.1599249969499999e+02
$End
$SCF_Timings
   &GeometryIndex 13
   &TOTAL [&Type "Double"]       7.6004680000000011e+00
   &PREP [&Type "Double"]       9.9969699999999995e-01
   &FOCK [&Type "Double"]       6.2575310000000011e+00
   &DENS [&Type "Double"]       7.4590000000000600e-02
   &ETOT [&Type "Double"]       4.4700999999998547e-02
   &POP [&Type "Double"]       8.4578999999999738e-02
   &TRAFO [&Type "Double"]       4.6604999999999563e-02
   &DIIS [&Type "Double"]       5.1196000000000019e-02
   &SOSCF [&Type "Double"]       2.7588000000000035e-01
   &XC [&Type "Double"]       1.1335699999999989e+00
   &FOCKSTART [&Type "Double"]       2.2335999999999467e-02
   &SOLV [&Type "Double"]       6.2838599999999967e-01
   &SOLV_INIT [&Type "Double"]       1.0756300000000008e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.9988999999992325e-02
   &INT_DENS [&Type "Double"]       7.9645000000001742e-02
   &INT_DENSIO [&Type "Double"]       1.4550146909999999e+03
   &INT_FUNC [&Type "Double"]       8.1760000000017374e-03
   &INT_POT [&Type "Double"]       7.7734000000000636e-02
   &INT_POTIO [&Type "Double"]       2.8560000000077412e-03
   &INT_SUM [&Type "Double"]       2.1470000000003431e-03
   &SPLITRIJ [&Type "Double"]       4.2292600000000014e-01
   &COSX [&Type "Double"]       4.4625610000000000e+00
$End
$VdW_Correction
   &GeometryIndex 13
   &vdW [&Type "Double"]      -3.5811768406664064e-02
$End
$Single_Point_Data
   &GeometryIndex 13
   &FinalEnergy [&Type "Double"]      -1.9671260647253994e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 13
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7335377581226639e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9573736622365587e+01
1                                      1.9117346469243328e+00
2                                     -6.0834999058724337e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7331610518889942e+01
1                                     -7.4160578789263099e-01
2                                      7.1207547754472023e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2421261034756448e+00
1                                      1.1701288590317018e+00
2                                      1.0372548695747685e+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     -5.583571432062    3.474126761299    3.043117569647
              C     -3.438996320016    4.926176451499    2.642846938643
              C     -1.186661739080    4.344954011805    3.895229240904
              C     -1.099810250772    2.267473066871    5.525856741823
              C     -3.247509244577    0.818160544066    5.917848071189
              C     -5.492480840735    1.418873672215    4.681852653016
              H     -7.324909952713    3.945895465726    2.080783951105
              H     -7.164614713984    0.283295789617    4.993196409864
              H     -3.500846131467    6.523488116845    1.364859931475
              H      0.637253608845    1.748157228938    6.476263807411
              H     -3.171405893003   -0.785829769524    7.183598095937
              C      0.995219128469    6.006242140721    3.478832879487
              N      2.855130454103    6.248732241126    5.324468344187
              H      2.729043022328    5.192973802058    6.910346193187
              H      3.651659987644    7.968352057845    5.565617667538
              H      0.627377759574    7.722073761456    2.433882837251
              H      1.930873358182    4.556405458270    0.063262174908
              Cu     4.016143160828    4.459271797179    1.953125130751
$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                                     -1.1421317782020779e-01
1                                     -1.9259678839874805e-01
2                                      1.7801503066586033e-01
3                                     -2.1503452132970580e-01
4                                     -1.3967402423575948e-01
5                                     -1.1889759912732512e-01
6                                      1.5089399962459682e-01
7                                      1.5279859291915310e-01
8                                      1.5057425776077626e-01
9                                      1.4631522879299852e-01
10                                     1.5014564501664629e-01
11                                     8.1419079216224155e-02
12                                    -3.7270603816662007e-01
13                                     2.9818771795450183e-01
14                                     3.0362856822385087e-01
15                                     1.8814848649754490e-01
16                                    -1.4779856234769917e-01
17                                     5.0079410475445130e-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 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                                     -1.2148931628845716e-01
1                                     -7.9704344805856309e-02
2                                     -1.4706163177896858e-01
3                                     -8.8813893087940521e-02
4                                     -1.2197769979776574e-01
5                                     -1.1139007393423572e-01
6                                      1.5507702401151846e-01
7                                      1.5461058131088490e-01
8                                      1.6020230455732332e-01
9                                      1.5777937128882480e-01
10                                     1.5477308824359803e-01
11                                    -1.8508115104465350e-01
12                                     8.1306942749653111e-02
13                                     2.0225171233681438e-01
14                                     2.1045511428006280e-01
15                                     1.7688493140812078e-01
16                                    -3.5268868839473999e-02
17                                     4.3744590939114048e-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"] 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                                      1.4291789482811663e+00
1                                      1.3789293480930862e+00
2                                      9.7129667548627696e-01
3                                      1.3338343562583261e+00
4                                      9.6857067546969833e-01
5                                      1.2890494243586312e+00
6                                      1.0006134234447737e+00
7                                      1.4472274126678542e+00
8                                      9.6664892674767544e-01
9                                      1.3785431001804895e+00
10                                     9.6829042393277109e-01
11                                     9.6468454628388001e-01
12                                     1.0674826313503123e+00
13                                     9.7688928125503505e-01
14                                     1.8937630668214872e-01
15                                     5.8049422039099530e-01
16                                     8.9100049632194334e-01
17                                     8.9106646683884472e-01
18                                     2.8318673684561740e-01
19                                     7.3804079748469131e-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                                      6.1142131778202096e+00
1                                      6.1925967883987481e+00
2                                      5.8219849693341432e+00
3                                      6.2150345213297022e+00
4                                      6.1396740242357586e+00
5                                      6.1188975991273198e+00
6                                      8.4910600037540329e-01
7                                      8.4720140708084657e-01
8                                      8.4942574223922396e-01
9                                      8.5368477120700081e-01
10                                     8.4985435498335382e-01
11                                     5.9185809207837696e+00
12                                     7.3727060381666201e+00
13                                     7.0181228204549861e-01
14                                     6.9637143177614957e-01
15                                     8.1185151350245466e-01
16                                     1.1477985623476985e+00
17                                     2.8499205895245520e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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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                                     -1.1421317782020957e-01
1                                     -1.9259678839874805e-01
2                                      1.7801503066585678e-01
3                                     -2.1503452132970224e-01
4                                     -1.3967402423575859e-01
5                                     -1.1889759912731979e-01
6                                      1.5089399962459671e-01
7                                      1.5279859291915343e-01
8                                      1.5057425776077604e-01
9                                      1.4631522879299919e-01
10                                     1.5014564501664618e-01
11                                     8.1419079216230372e-02
12                                    -3.7270603816662007e-01
13                                     2.9818771795450139e-01
14                                     3.0362856822385043e-01
15                                     1.8814848649754534e-01
16                                    -1.4779856234769850e-01
17                                     5.0079410475447972e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8734388798193331e+00
1                                      3.9555499099551188e+00
2                                      3.5494200997242391e+00
3                                      3.9364627016416245e+00
4                                      3.9151854568478539e+00
5                                      3.8871664488831179e+00
6                                      9.6386422897860990e-01
7                                      9.6252719751419691e-01
8                                      9.6721550239251586e-01
9                                      9.7441503459457968e-01
10                                     9.6549004346828826e-01
11                                     3.8705514395322833e+00
12                                     3.2590675216497083e+00
13                                     9.2372690334572849e-01
14                                     9.1721880609832418e-01
15                                     9.8377542381686389e-01
16                                     1.0075949847582051e+00
17                                     1.7051905626927280e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8734388798189077e+00
1                                      3.9555499099549127e+00
2                                      3.5494200997242391e+00
3                                      3.9364627016417195e+00
4                                      3.9151854568478566e+00
5                                      3.8871664488829136e+00
6                                      9.6386422897854729e-01
7                                      9.6252719751421889e-01
8                                      9.6721550239247223e-01
9                                      9.7441503459457290e-01
10                                     9.6549004346828560e-01
11                                     3.8705514395321590e+00
12                                     3.2590675216496336e+00
13                                     9.2372690334571828e-01
14                                     9.1721880609831452e-01
15                                     9.8377542381682370e-01
16                                     1.0075949847581867e+00
17                                     1.7051905626926853e+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 14
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897655682484e+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
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              H     -7.165497635436    0.284892898250    4.998101162675
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              H      0.639729380280    1.745591312945    6.468572427523
              H     -3.169028999806   -0.787277584406    7.180855691452
              C      0.997840866934    6.003996943502    3.471946953389
              N      2.850379552675    6.249024263267    5.323200665324
              H      2.716694935263    5.194512427792    6.909062845509
              H      3.640475149184    7.970971865215    5.567506354792
              H      0.628864998220    7.723117920997    2.432953773587
              H      1.946991529881    4.548707418588    0.062424542395
              Cu     4.031149223106    4.458091808834    1.957855953722
$End
$SCF_Energy
   &GeometryIndex 17
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897668753287e+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"]      -1.9670897668753287e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843000330872854e+01
   &eCorr [&Type "Double"]      -3.8572547309565555e+00
   &eXC [&Type "Double"]      -9.2700255061829409e+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"]      -9.7027442000000005e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1575380222399997e+02
$End
$SCF_Timings
   &GeometryIndex 17
   &TOTAL [&Type "Double"]       5.8987390000000008e+00
   &PREP [&Type "Double"]       1.0031020000000002e+00
   &FOCK [&Type "Double"]       4.6697460000000000e+00
   &DENS [&Type "Double"]       4.5075999999999894e-02
   &ETOT [&Type "Double"]       3.1276000000000526e-02
   &TRAFO [&Type "Double"]       3.8605999999999696e-02
   &DIIS [&Type "Double"]       6.3074999999999992e-02
   &SOSCF [&Type "Double"]       1.6930300000000065e-01
   &XC [&Type "Double"]       7.8432000000000035e-01
   &FOCKSTART [&Type "Double"]       1.7832000000000070e-02
   &SOLV [&Type "Double"]       4.0285000000000037e-01
   &SOLV_INIT [&Type "Double"]       9.3260000000000010e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       4.4443999999998818e-02
   &INT_DENS [&Type "Double"]       4.6105000000003171e-02
   &INT_DENSIO [&Type "Double"]       8.3623555599999986e+02
   &INT_FUNC [&Type "Double"]       4.0699999999989078e-03
   &INT_POT [&Type "Double"]       4.7487999999995756e-02
   &INT_POTIO [&Type "Double"]       1.8120000000041436e-03
   &INT_SUM [&Type "Double"]       4.5300000000114693e-04
   &SPLITRIJ [&Type "Double"]       2.9282499999999989e-01
   &COSX [&Type "Double"]       3.7407169999999992e+00
$End
$VdW_Correction
   &GeometryIndex 17
   &vdW [&Type "Double"]      -3.5818127227428290e-02
$End
$Single_Point_Data
   &GeometryIndex 17
   &FinalEnergy [&Type "Double"]      -1.9671255850025561e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 17
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7556205990575242e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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1                                      1.9572621855404452e-05
2                                     -5.2532368820237471e-06
3                                     -8.6563470651993945e-06
4                                     -4.3818628233687192e-05
5                                      1.6967229458815096e-05
6                                     -1.0373969410604837e-04
7                                     -6.2749980352643498e-05
8                                      1.5001427260816989e-04
9                                      1.0432884074724341e-06
10                                     6.0736439846725810e-05
11                                    -2.4077847804058843e-05
12                                    -6.2444473925389506e-05
13                                     1.4432772671964917e-05
14                                     1.5203258981757138e-07
15                                    -2.9670347052206179e-06
16                                    -1.9937634538917594e-06
17                                     3.9417668702191492e-05
18                                    -4.1946970889424041e-06
19                                     1.3654052451587617e-05
20                                     3.7742184806567516e-06
21                                    -1.4901625672661628e-05
22                                     3.0961377131290204e-05
23                                     2.5594825925727854e-05
24                                     1.3232752939212401e-05
25                                    -1.9413710523666621e-06
26                                    -1.2474948543456620e-05
27                                    -1.0497013681670873e-05
28                                     1.2426764709607004e-05
29                                     2.0654149912457118e-05
30                                    -2.4484959357184092e-05
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32                                     3.1434669847826293e-05
33                                     3.6447904848762361e-03
34                                    -4.7931593303308442e-03
35                                    -1.1147360683603211e-02
36                                    -1.1022153166795313e-04
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38                                    -6.7422144977951525e-05
39                                    -2.1951166896362270e-06
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42                                     4.6283926479958606e-06
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45                                     4.5074626622952307e-05
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47                                     9.5925894709872664e-05
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50                                     1.0921565707084685e-02
51                                    -6.4123610758594482e-04
52                                     2.2256714575863223e-04
53                                     4.6843849720475486e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$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     -5.586731259917    3.477609495416    3.049090722710
              C     -3.441691734778    4.928193078906    2.645071940788
              C     -1.186966092951    4.343747036278    3.891064492645
              C     -1.098031463545    2.264679473181    5.518968773858
              C     -3.246154499788    0.816629308154    5.914867567450
              C     -5.493663965430    1.420477631358    4.685337846202
              H     -7.330027332177    3.952233436609    2.091664292948
              H     -7.166044543375    0.286076934503    4.999635765321
              H     -3.505463100688    6.527173243513    1.369206088868
              H      0.641050124574    1.742817237574    6.464359542467
              H     -3.168110007307   -0.788796412385    7.178710552580
              C      0.997655236956    6.003165257553    3.470969982658
              N      2.849505092172    6.250717215858    5.323359588276
              H      2.713929199548    5.198004435173    6.910316160481
              H      3.637280653178    7.973776339240    5.567454031705
              H      0.627313163109    7.720999493861    2.430270268702
              H      1.951122727589    4.545164663818    0.063811109145
              Cu     4.036921764391    4.456154729402    1.960829911518
$End
$SCF_Energy
   &GeometryIndex 18
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897875984094e+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"]      -1.9670897875984094e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842654156730333e+01
   &eCorr [&Type "Double"]      -3.8572008207930457e+00
   &eXC [&Type "Double"]      -9.2699854977523373e+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"]      -9.6998831999999993e-02
   &NPoints [&Type "Integer"] 1631
   &SurfaceArea [&Type "Double"]       6.1582309844300005e+02
$End
$SCF_Timings
   &GeometryIndex 18
   &TOTAL [&Type "Double"]       1.1804093000000000e+01
   &PREP [&Type "Double"]       1.0344739999999999e+00
   &FOCK [&Type "Double"]       1.0414190000000003e+01
   &DENS [&Type "Double"]       1.0044300000000028e-01
   &ETOT [&Type "Double"]       5.8803999999998968e-02
   &TRAFO [&Type "Double"]       3.7602999999998943e-02
   &DIIS [&Type "Double"]       4.9004000000000048e-02
   &SOSCF [&Type "Double"]       3.2276200000000221e-01
   &XC [&Type "Double"]       3.6087200000000008e+00
   &FOCKSTART [&Type "Double"]       2.7105999999998964e-02
   &SOLV [&Type "Double"]       1.4457930000000005e+00
   &SOLV_INIT [&Type "Double"]       8.8712000000000013e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.6324999999993537e-02
   &INT_DENS [&Type "Double"]       7.1944000000018438e-02
   &INT_DENSIO [&Type "Double"]       3.0359867540000000e+03
   &INT_FUNC [&Type "Double"]       7.2479999999872646e-03
   &INT_POT [&Type "Double"]       6.5439000000007130e-02
   &INT_POTIO [&Type "Double"]       3.8440000000050656e-03
   &INT_SUM [&Type "Double"]       3.3070000000021693e-03
   &SPLITRIJ [&Type "Double"]       5.3425799999999968e-01
   &COSX [&Type "Double"]       5.1109320000000036e+00
$End
$VdW_Correction
   &GeometryIndex 18
   &vdW [&Type "Double"]      -3.5813009447122623e-02
$End
$Single_Point_Data
   &GeometryIndex 18
   &FinalEnergy [&Type "Double"]      -1.9671256006078565e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 18
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.7327692160412026e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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1                                      2.4997871542361980e-05
2                                     -6.2977181659257329e-06
3                                      2.1492621391248261e-05
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9                                      3.1655095529921709e-05
10                                     7.8538661593376830e-05
11                                    -3.7321311533481619e-05
12                                    -4.9122407324106947e-05
13                                     1.4769031475091177e-05
14                                     1.1818032017178813e-05
15                                    -1.0411674477576538e-05
16                                    -2.4698813568177480e-06
17                                     3.9972296406021610e-05
18                                    -2.0340344809599044e-06
19                                     1.5076012420604654e-05
20                                     9.1383942336386334e-07
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22                                     2.9816815462139356e-05
23                                     2.4891780804320426e-05
24                                     1.1408122736655823e-05
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53                                     9.3327507367378507e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 19
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              C      0.997146750788    6.003240938791    3.471532513146
              N      2.849601971905    6.251279923281    5.323335973058
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              H      3.637070783484    7.974579036144    5.567040159253
              H      0.626704808237    7.719903375567    2.428996157086
              H      1.950768004526    4.544868128439    0.064575962396
              Cu     4.038186775694    4.454933937482    1.961423498222
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 19
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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                                     -1.1417195796395330e-01
1                                     -1.9235658766034902e-01
2                                      1.7101090873530200e-01
3                                     -2.1460111519081781e-01
4                                     -1.3984650315056335e-01
5                                     -1.1884483711719174e-01
6                                      1.5091294623076146e-01
7                                      1.5281723539359859e-01
8                                      1.5058605780927348e-01
9                                      1.4672867992440763e-01
10                                     1.5016008347148602e-01
11                                     9.2747456266206285e-02
12                                    -3.7523536664746082e-01
13                                     2.9796748511217264e-01
14                                     3.0337175362059465e-01
15                                     1.8835828109159625e-01
16                                    -1.4745733984646647e-01
17                                     4.9785281992130237e-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 19
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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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8                                                        1
9                                                        1
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11                                                       6
12                                                       7
13                                                       1
14                                                       1
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17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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4                                     -1.2193040929081178e-01
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6                                      1.5508128033027679e-01
7                                      1.5462877978606338e-01
8                                      1.6018315827489349e-01
9                                      1.5785283969381814e-01
10                                     1.5477594490110913e-01
11                                    -1.8352404453851712e-01
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   &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                                      1.3791903243210362e+00
2                                      9.7127281923115572e-01
3                                      1.3342903098749148e+00
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5                                      1.2891899165929392e+00
6                                      1.0041538669821539e+00
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11                                     9.6471396699673340e-01
12                                     1.0656762279727394e+00
13                                     9.7682658388288945e-01
14                                     1.8605466458496900e-01
15                                     5.7197218215724854e-01
16                                     8.9117492996241610e-01
17                                     8.9120420391364186e-01
18                                     2.8431650433024358e-01
19                                     7.3706711948115111e-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                                      6.1141719579639542e+00
1                                      6.1923565876603437e+00
2                                      5.8289890912647007e+00
3                                      6.2146011151908205e+00
4                                      6.1398465031505651e+00
5                                      6.1188448371171926e+00
6                                      8.4908705376923832e-01
7                                      8.4718276460640163e-01
8                                      8.4941394219072675e-01
9                                      8.5327132007559303e-01
10                                     8.4983991652851321e-01
11                                     5.9072525437337973e+00
12                                     7.3752353666474626e+00
13                                     7.0203251488782759e-01
14                                     6.9662824637940535e-01
15                                     8.1164171890840409e-01
16                                     1.1474573398464660e+00
17                                     2.8502147180078673e+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                                     -1.1417195796395418e-01
1                                     -1.9235658766034369e-01
2                                      1.7101090873529934e-01
3                                     -2.1460111519082048e-01
4                                     -1.3984650315056513e-01
5                                     -1.1884483711719263e-01
6                                      1.5091294623076168e-01
7                                      1.5281723539359837e-01
8                                      1.5058605780927325e-01
9                                      1.4672867992440697e-01
10                                     1.5016008347148679e-01
11                                     9.2747456266202732e-02
12                                    -3.7523536664746260e-01
13                                     2.9796748511217241e-01
14                                     3.0337175362059465e-01
15                                     1.8835828109159591e-01
16                                    -1.4745733984646603e-01
17                                     4.9785281992132724e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8732101555749106e+00
1                                      3.9543880293117173e+00
2                                      3.5627707948918950e+00
3                                      3.9353628499654985e+00
4                                      3.9154028206607734e+00
5                                      3.8871860993665148e+00
6                                      9.6385901569892640e-01
7                                      9.6252909720872515e-01
8                                      9.6722201609144665e-01
9                                      9.7433181522617107e-01
10                                     9.6550023561373721e-01
11                                     3.8589234219115882e+00
12                                     3.2595502169878472e+00
13                                     9.2390876715523318e-01
14                                     9.1745200776279034e-01
15                                     9.8267028623181940e-01
16                                     1.0074378277809244e+00
17                                     1.6998116645307562e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8732101555746619e+00
1                                      3.9543880293116160e+00
2                                      3.5627707948919332e+00
3                                      3.9353628499656219e+00
4                                      3.9154028206608729e+00
5                                      3.8871860993665646e+00
6                                      9.6385901569889576e-01
7                                      9.6252909720877611e-01
8                                      9.6722201609145575e-01
9                                      9.7433181522617085e-01
10                                     9.6550023561372389e-01
11                                     3.8589234219115891e+00
12                                     3.2595502169879271e+00
13                                     9.2390876715524151e-01
14                                     9.1745200776279567e-01
15                                     9.8267028623179287e-01
16                                     1.0074378277809644e+00
17                                     1.6998116645308414e+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 19
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670897964208546e+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"]      -1.9670897964208546e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8842565766097920e+01
   &eCorr [&Type "Double"]      -3.8571808015048070e+00
   &eXC [&Type "Double"]      -9.2699746567602730e+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"]      -9.6983732000000003e-02
   &NPoints [&Type "Integer"] 1631
   &SurfaceArea [&Type "Double"]       6.1584473041299998e+02
$End
$SCF_Timings
   &GeometryIndex 19
   &TOTAL [&Type "Double"]       7.4500289999999989e+00
   &PREP [&Type "Double"]       1.0494699999999999e+00
   &FOCK [&Type "Double"]       6.1261359999999989e+00
   &DENS [&Type "Double"]       8.7529000000000856e-02
   &ETOT [&Type "Double"]       5.2429000000000503e-02
   &POP [&Type "Double"]       1.0580599999999940e-01
   &TRAFO [&Type "Double"]       4.0013000000000076e-02
   &DIIS [&Type "Double"]       6.3957999999999959e-02
   &SOSCF [&Type "Double"]       2.5954000000000077e-01
   &XC [&Type "Double"]       1.1729119999999995e+00
   &FOCKSTART [&Type "Double"]       2.3573999999999762e-02
   &SOLV [&Type "Double"]       6.5660799999999830e-01
   &SOLV_INIT [&Type "Double"]       1.0443599999999997e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       9.3430000000011670e-02
   &INT_DENS [&Type "Double"]       8.6875999999997067e-02
   &INT_DENSIO [&Type "Double"]       1.4437295059999997e+03
   &INT_FUNC [&Type "Double"]       7.9920000000017755e-03
   &INT_POT [&Type "Double"]       9.1468999999990475e-02
   &INT_POTIO [&Type "Double"]       3.7360000000006277e-03
   &INT_SUM [&Type "Double"]       6.9799999999853313e-04
   &SPLITRIJ [&Type "Double"]       4.2755999999999927e-01
   &COSX [&Type "Double"]       4.3001859999999983e+00
$End
$VdW_Correction
   &GeometryIndex 19
   &vdW [&Type "Double"]      -3.5812172550470422e-02
$End
$Single_Point_Data
   &GeometryIndex 19
   &FinalEnergy [&Type "Double"]      -1.9671256085934051e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 19
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7312529111696366e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9658779288320154e+01
1                                      1.8826397627286062e+00
2                                     -6.0963056554829080e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7404749749841059e+01
1                                     -7.1429729719516022e-01
2                                      7.1033156791011240e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2540295384790952e+00
1                                      1.1683424655334460e+00
2                                      1.0070100236182160e+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 20
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.585455687102    3.477008080619    3.047044129824
              C     -3.440011371148    4.926848573034    2.642382932318
              C     -1.185512199270    4.342283710796    3.888792464203
              C     -1.097196578142    2.263956523456    5.517854372536
              C     -3.245707470633    0.816787659077    5.914374425410
              C     -5.492993207907    1.420731992679    4.684348175693
              H     -7.328561735682    3.951565017055    2.089255530161
              H     -7.165728837928    0.287003481957    4.999155744998
              H     -3.503297128108    6.525187386660    1.365710623769
              H      0.641776622679    1.742090618885    6.463429136751
              H     -3.168218356401   -0.788049075617    7.178996420169
              C      0.998970762468    6.001141291419    3.468497197612
              N      2.852776420293    6.250393222073    5.322405185250
              H      2.717587231941    5.199735064194    6.910822994887
              H      3.640942431253    7.973538393145    5.564945111528
              H      0.629220752878    7.717271460338    2.424838535149
              H      1.928833882673    4.558237979169    0.090753091464
              Cu     4.034468429697    4.453091219075    1.961382566598
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 20
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1421468511010779e-01
1                                     -1.9291975918690518e-01
2                                      1.7228616472936498e-01
3                                     -2.1500999696601841e-01
4                                     -1.3982922983214507e-01
5                                     -1.1935206238960294e-01
6                                      1.5075772138491339e-01
7                                      1.5260913404891885e-01
8                                      1.5039705169618423e-01
9                                      1.4654574318942104e-01
10                                     1.4999320372193359e-01
11                                     8.7992990561193807e-02
12                                    -3.7714639450626830e-01
13                                     2.9775790917925793e-01
14                                     3.0305345178692122e-01
15                                     1.8881564928283756e-01
16                                    -1.4429229478751848e-01
17                                     5.0255540319747993e-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 20
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2167672279455921e-01
1                                     -8.0304619241876374e-02
2                                     -1.4747351739686287e-01
3                                     -8.9325325508505138e-02
4                                     -1.2217939017753743e-01
5                                     -1.1191553150923017e-01
6                                      1.5500932471613615e-01
7                                      1.5453018500437898e-01
8                                      1.6009616639038582e-01
9                                      1.5779004842116517e-01
10                                     1.5470441838740423e-01
11                                    -1.8554156343634887e-01
12                                     7.9023955415564728e-02
13                                     2.0187802328426263e-01
14                                     2.0998990548403484e-01
15                                     1.7645669562155530e-01
16                                    -2.9705187314997383e-02
17                                     4.3864313465491733e-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 20
   &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                                      1.4288202766009781e+00
1                                      1.3792098134985198e+00
2                                      9.7133596308979475e-01
3                                      1.3348963845780082e+00
4                                      9.6857727059233434e-01
5                                      1.2898423885262922e+00
6                                      1.0014488689337857e+00
7                                      1.4469073671934962e+00
8                                      9.6667245998636031e-01
9                                      1.3788181659621019e+00
10                                     9.6837902235476703e-01
11                                     9.6480484891972418e-01
12                                     1.0632876070710242e+00
13                                     9.7749655233706068e-01
14                                     1.9294775804004333e-01
15                                     5.7406523809274690e-01
16                                     8.9142048502368443e-01
17                                     8.9145998085482536e-01
18                                     2.8315852527925606e-01
19                                     7.3197015333528226e-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                                      6.1142146851101149e+00
1                                      6.1929197591869061e+00
2                                      5.8277138352706386e+00
3                                      6.2150099969660220e+00
4                                      6.1398292298321469e+00
5                                      6.1193520623895994e+00
6                                      8.4924227861508650e-01
7                                      8.4739086595108126e-01
8                                      8.4960294830381600e-01
9                                      8.5345425681057918e-01
10                                     8.5000679627806652e-01
11                                     5.9120070094388080e+00
12                                     7.3771463945062674e+00
13                                     7.0224209082074185e-01
14                                     6.9694654821307900e-01
15                                     8.1118435071716211e-01
16                                     1.1442922947875191e+00
17                                     2.8497444596802499e+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                                     -1.1421468511011490e-01
1                                     -1.9291975918690607e-01
2                                      1.7228616472936142e-01
3                                     -2.1500999696602197e-01
4                                     -1.3982922983214685e-01
5                                     -1.1935206238959939e-01
6                                      1.5075772138491350e-01
7                                      1.5260913404891874e-01
8                                      1.5039705169618400e-01
9                                      1.4654574318942082e-01
10                                     1.4999320372193348e-01
11                                     8.7992990561192030e-02
12                                    -3.7714639450626741e-01
13                                     2.9775790917925815e-01
14                                     3.0305345178692100e-01
15                                     1.8881564928283789e-01
16                                    -1.4429229478751915e-01
17                                     5.0255540319750125e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8732626915979864e+00
1                                      3.9550343643279628e+00
2                                      3.5584593562512987e+00
3                                      3.9353498404285538e+00
4                                      3.9151158479884867e+00
5                                      3.8872150803207894e+00
6                                      9.6388207686151284e-01
7                                      9.6257569261996700e-01
8                                      9.6722671704426499e-01
9                                      9.7441995984813645e-01
10                                     9.6552580540932764e-01
11                                     3.8632137008407250e+00
12                                     3.2562201688312342e+00
13                                     9.2403623676596047e-01
14                                     9.1760653764601752e-01
15                                     9.8265420203181231e-01
16                                     1.0081424947982902e+00
17                                     1.6939476702573799e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8732626915978328e+00
1                                      3.9550343643278394e+00
2                                      3.5584593562513227e+00
3                                      3.9353498404288230e+00
4                                      3.9151158479888331e+00
5                                      3.8872150803209227e+00
6                                      9.6388207686146288e-01
7                                      9.6257569261996334e-01
8                                      9.6722671704424945e-01
9                                      9.7441995984815444e-01
10                                     9.6552580540933508e-01
11                                     3.8632137008406566e+00
12                                     3.2562201688311685e+00
13                                     9.2403623676596158e-01
14                                     9.1760653764601074e-01
15                                     9.8265420203179854e-01
16                                     1.0081424947982771e+00
17                                     1.6939476702573444e+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
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                                                         0

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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
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              H      0.629363643199    7.714869376228    2.418855367369
              H      1.951273396493    4.543740634182    0.092446633646
              Cu     4.056717346871    4.448626544952    1.971895102396
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$SCF_Energy
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                                                         0

0                                     -1.9670893423780028e+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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$VdW_Correction
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$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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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                                      1.4282636693711650e+00
1                                      1.3796347070020174e+00
2                                      9.7129357477274969e-01
3                                      1.3354687052846048e+00
4                                      9.6851081204832423e-01
5                                      1.2898795192290109e+00
6                                      1.0049208153462028e+00
7                                      1.4473201343750473e+00
8                                      9.6649636131424399e-01
9                                      1.3786201178628898e+00
10                                     9.6835897980581198e-01
11                                     9.6479144586880949e-01
12                                     1.0612760673391337e+00
13                                     9.7742796960670830e-01
14                                     1.8985875303273708e-01
15                                     5.6566919681006911e-01
16                                     8.9158790302031099e-01
17                                     8.9161392509383985e-01
18                                     2.8442089840816248e-01
19                                     7.3073350822794736e-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                                      6.1141391145873829e+00
1                                      6.1927661987809639e+00
2                                      5.8347958424340183e+00
3                                      6.2146380497542708e+00
4                                      6.1399760203190352e+00
5                                      6.1192871265165572e+00
6                                      8.4921956937209631e-01
7                                      8.4735833115463544e-01
8                                      8.4957885709309489e-01
9                                      8.5294125319165837e-01
10                                     8.4999839271030597e-01
11                                     5.9005814408529966e+00
12                                     7.3798363190301801e+00
13                                     7.0245736180032292e-01
14                                     6.9721615582311125e-01
15                                     8.1102119343505941e-01
16                                     1.1438861312270063e+00
17                                     2.8500302641916988e+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                                     -1.1413911458738291e-01
1                                     -1.9276619878096390e-01
2                                      1.6520415756598172e-01
3                                     -2.1463804975427081e-01
4                                     -1.3997602031903522e-01
5                                     -1.1928712651655715e-01
6                                      1.5078043062790369e-01
7                                      1.5264166884536456e-01
8                                      1.5042114290690511e-01
9                                      1.4705874680834163e-01
10                                     1.5000160728969403e-01
11                                     9.9418559147003371e-02
12                                    -3.7983631903018011e-01
13                                     2.9754263819967708e-01
14                                     3.0278384417688875e-01
15                                     1.8897880656494059e-01
16                                    -1.4388613122700633e-01
17                                     4.9969735808301152e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8730612350543794e+00
1                                      3.9539441440216745e+00
2                                      3.5717066863521651e+00
3                                      3.9343229841311045e+00
4                                      3.9153437324155966e+00
5                                      3.8873135189159358e+00
6                                      9.6387730435890850e-01
7                                      9.6257821700255508e-01
8                                      9.6722697304430150e-01
9                                      9.7431074811830132e-01
10                                     9.6554779053173267e-01
11                                     3.8517909095376401e+00
12                                     3.2566295211017628e+00
13                                     9.2421612799665387e-01
14                                     9.1785325132042250e-01
15                                     9.8171925256022663e-01
16                                     1.0079595470120473e+00
17                                     1.6885540708774371e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8730612350542053e+00
1                                      3.9539441440216629e+00
2                                      3.5717066863521802e+00
3                                      3.9343229841310405e+00
4                                      3.9153437324155487e+00
5                                      3.8873135189157830e+00
6                                      9.6387730435888219e-01
7                                      9.6257821700249702e-01
8                                      9.6722697304428018e-01
9                                      9.7431074811831042e-01
10                                     9.6554779053176176e-01
11                                     3.8517909095376535e+00
12                                     3.2566295211016492e+00
13                                     9.2421612799664399e-01
14                                     9.1785325132041651e-01
15                                     9.8171925256024783e-01
16                                     1.0079595470120752e+00
17                                     1.6885540708773661e+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 25
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893491909922e+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"]      -1.9670893491909922e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843132111242369e+01
   &eCorr [&Type "Double"]      -3.8572194656370580e+00
   &eXC [&Type "Double"]      -9.2700351576879427e+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"]      -9.6911460000000005e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1566085405499996e+02
$End
$SCF_Timings
   &GeometryIndex 25
   &TOTAL [&Type "Double"]       1.7803554999999999e+01
   &PREP [&Type "Double"]       1.0470860000000000e+00
   &FOCK [&Type "Double"]       1.5655966000000001e+01
   &DENS [&Type "Double"]       7.9843999999997806e-02
   &ETOT [&Type "Double"]       4.4736000000000331e-02
   &POP [&Type "Double"]       9.3634999999999025e-02
   &TRAFO [&Type "Double"]       3.5564000000000817e-02
   &DIIS [&Type "Double"]       6.3547999999999938e-02
   &SOSCF [&Type "Double"]       2.5735600000000147e-01
   &XC [&Type "Double"]       8.7690520000000021e+00
   &FOCKSTART [&Type "Double"]       2.2702999999999252e-02
   &SOLV [&Type "Double"]       6.1098399999999664e-01
   &SOLV_INIT [&Type "Double"]       8.8449000000000000e-02
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.7580000000002869e-02
   &INT_DENS [&Type "Double"]       7.5269999999982851e-02
   &INT_DENSIO [&Type "Double"]       3.3804554509999998e+03
   &INT_FUNC [&Type "Double"]       6.9230000000066738e-03
   &INT_POT [&Type "Double"]       6.8590999999989855e-02
   &INT_POTIO [&Type "Double"]       2.7229999999933696e-03
   &INT_SUM [&Type "Double"]       1.5759999999982455e-03
   &SPLITRIJ [&Type "Double"]       3.9993700000000287e-01
   &COSX [&Type "Double"]       7.1079669999999986e+00
$End
$VdW_Correction
   &GeometryIndex 25
   &vdW [&Type "Double"]      -3.5812845427392125e-02
$End
$Single_Point_Data
   &GeometryIndex 25
   &FinalEnergy [&Type "Double"]      -1.9671251620364196e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 25
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7286658828979156e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9747328192951830e+01
1                                      1.8498359103662863e+00
2                                     -6.0997917785917641e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7482491334020715e+01
1                                     -6.8250077076428273e-01
2                                      7.0762446319177563e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2648368589311154e+00
1                                      1.1673351396020035e+00
2                                      9.7645285332599219e-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 26
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.587687370083    3.480710753725    3.052018922118
              C     -3.441319417946    4.928268053471    2.642710361778
              C     -1.184275138379    4.339445446147    3.881918421887
              C     -1.094183321863    2.259607810582    5.508604743855
              C     -3.243508371811    0.814791635830    5.909997679080
              C     -5.493505404152    1.422806702206    4.687032467176
              H     -7.332834349325    3.958642356611    2.099595693120
              H     -7.166860804995    0.291006190240    5.005467888404
              H     -3.506380883770    6.528165213354    1.368060147372
              H      0.647154473564    1.734703059349    6.448202971256
              H     -3.164417443783   -0.791451406780    7.172762901844
              C      1.002863556941    5.995732029329    3.457484887066
              N      2.849722845236    6.253218247677    5.320341770352
              H      2.704085502246    5.208928820529    6.911970795896
              H      3.628685944787    7.980317237726    5.563701599094
              H      0.631263953002    7.711187368935    2.413495542507
              H      1.929054204397    4.557157608484    0.119300625120
              Cu     4.054035987494    4.445585470597    1.972321220396
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 26
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1426584341193280e-01
1                                     -1.9322944005831566e-01
2                                      1.6625084115411326e-01
3                                     -2.1499511326874821e-01
4                                     -1.3993669249016172e-01
5                                     -1.1981637979926063e-01
6                                      1.5062115350381111e-01
7                                      1.5243315434023286e-01
8                                      1.5022918495971949e-01
9                                      1.4688363752007128e-01
10                                     1.4985982732668113e-01
11                                     9.4669057199071815e-02
12                                    -3.8175218065266314e-01
13                                     2.9732967194966176e-01
14                                     3.0246397271590708e-01
15                                     1.8942992071631881e-01
16                                    -1.4061230422349569e-01
17                                     5.0443753251941104e-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 26
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2186665305948097e-01
1                                     -8.0912943026151041e-02
2                                     -1.4790375133449274e-01
3                                     -8.9839481519195630e-02
4                                     -1.2237641123930310e-01
5                                     -1.1244758582404568e-01
6                                      1.5494111178557513e-01
7                                      1.5444993015618946e-01
8                                      1.5998275710609122e-01
9                                      1.5782670381376696e-01
10                                     1.5463628906607274e-01
11                                    -1.8604667211938430e-01
12                                     7.6676758381805321e-02
13                                     2.0152752288077358e-01
14                                     2.0952206208203128e-01
15                                     1.7601956989587386e-01
16                                    -2.3948926766008460e-02
17                                     4.3975971972031758e-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 26
   &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                                      1.4284108972261107e+00
1                                      1.3796236570203737e+00
2                                      9.7136070031097443e-01
3                                      1.3360846677753233e+00
4                                      9.6853916475053847e-01
5                                      1.2905248033393075e+00
6                                      1.0023966421327373e+00
7                                      1.4468188452706567e+00
8                                      9.6665102109203893e-01
9                                      1.3790423622841876e+00
10                                     9.6842302000536118e-01
11                                     9.6487741168554209e-01
12                                     1.0588613616328064e+00
13                                     9.7809036690569651e-01
14                                     1.9696349485924730e-01
15                                     5.6765786267400709e-01
16                                     8.9183725221311094e-01
17                                     8.9186755033491349e-01
18                                     2.8323772683420101e-01
19                                     7.2542251902812871e-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                                      6.1142658434119346e+00
1                                      6.1932294400583183e+00
2                                      5.8337491588458841e+00
3                                      6.2149951132687491e+00
4                                      6.1399366924901617e+00
5                                      6.1198163797992597e+00
6                                      8.4937884649618889e-01
7                                      8.4756684565976714e-01
8                                      8.4977081504028051e-01
9                                      8.5311636247992850e-01
10                                     8.5014017267331865e-01
11                                     5.9053309428009291e+00
12                                     7.3817521806526640e+00
13                                     7.0267032805033813e-01
14                                     6.9753602728409314e-01
15                                     8.1057007928368119e-01
16                                     1.1406123042234957e+00
17                                     2.8495562467480617e+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                                     -1.1426584341193458e-01
1                                     -1.9322944005831832e-01
2                                      1.6625084115411592e-01
3                                     -2.1499511326874909e-01
4                                     -1.3993669249016172e-01
5                                     -1.1981637979925974e-01
6                                      1.5062115350381111e-01
7                                      1.5243315434023286e-01
8                                      1.5022918495971949e-01
9                                      1.4688363752007150e-01
10                                     1.4985982732668135e-01
11                                     9.4669057199070927e-02
12                                    -3.8175218065266403e-01
13                                     2.9732967194966187e-01
14                                     3.0246397271590686e-01
15                                     1.8942992071631881e-01
16                                    -1.4061230422349569e-01
17                                     5.0443753251938261e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8731394397501546e+00
1                                      3.9545887056689448e+00
2                                      3.5677827429428168e+00
3                                      3.9342390324305203e+00
4                                      3.9151400142698263e+00
5                                      3.8873139141896811e+00
6                                      9.6390378889253414e-01
7                                      9.6262981214066579e-01
8                                      9.6723152520953071e-01
9                                      9.7438355293067747e-01
10                                     9.6556524515746001e-01
11                                     3.8562930781371474e+00
12                                     3.2532133593968542e+00
13                                     9.2434511494207561e-01
14                                     9.1800453182202080e-01
15                                     9.8169050606871622e-01
16                                     1.0086705066743926e+00
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   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8731394397501218e+00
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3                                      3.9342390324304741e+00
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15                                     9.8169050606871466e-01
16                                     1.0086705066744153e+00
17                                     1.6823489127270079e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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$SCF_Energy
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                                                         0

0                                     -1.9670888870755239e+03
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                                                         0

0                                                        1
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.1526705413399998e+02
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$SCF_Timings
   &GeometryIndex 26
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$VdW_Correction
   &GeometryIndex 26
   &vdW [&Type "Double"]      -3.5832950723080279e-02
$End
$Single_Point_Data
   &GeometryIndex 26
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9                                     -2.6422549730995926e-05
10                                    -9.3017800366867868e-05
11                                     6.0960777196699019e-05
12                                     8.7587880064089285e-05
13                                     4.3998323241373238e-05
14                                     6.9516476282014306e-05
15                                    -2.5045246236986437e-05
16                                     5.9062446274566155e-05
17                                    -1.7636630648247822e-05
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23                                     1.8704798634935666e-05
24                                     1.1562139690981664e-05
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51                                    -1.3283090927247764e-03
52                                     4.2546099354715049e-04
53                                    -2.1205610499712901e-05
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$Geometry
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              H      3.624618717372    7.980273047121    5.564399573475
              H      0.632591362978    7.712076998723    2.413673296125
              H      1.934978252302    4.555479139080    0.118260062626
              Cu     4.058769519695    4.445411005870    1.973539893117
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$SCF_Energy
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                                                         0

0                                     -1.9670888877023192e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670888877023192e+03  "No Van der Waals correction"
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$Solvation_Details
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
   &GeometryIndex 27
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$SCF_Nuc_Gradient
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$Geometry
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$DFT_Energy
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$SCF_Nuc_Gradient
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   &GeometryIndex 31
   &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                                      1.4278754465824639e+00
1                                      1.3799334537288306e+00
2                                      9.7132999108439988e-01
3                                      1.3367093791540874e+00
4                                      9.6846426867784907e-01
5                                      1.2905673016691734e+00
6                                      1.0061002541440747e+00
7                                      1.4471841227424855e+00
8                                      9.6646997026187476e-01
9                                      1.3788576530990497e+00
10                                     9.6841961854130354e-01
11                                     9.6491188513615378e-01
12                                     1.0566405407436372e+00
13                                     9.7798311557035777e-01
14                                     1.9369608471661609e-01
15                                     5.5888982353986338e-01
16                                     8.9203068915892536e-01
17                                     8.9202001137183695e-01
18                                     2.8464900227396728e-01
19                                     7.2410194662901428e-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                                      6.1141662854243819e+00
1                                      6.1932153276400292e+00
2                                      5.8409476414834911e+00
3                                      6.2144782696404324e+00
4                                      6.1401359548473415e+00
5                                      6.1197277375305816e+00
6                                      8.4935856963506251e-01
7                                      8.4755436473743695e-01
8                                      8.4974395394220736e-01
9                                      8.5263197850534078e-01
10                                     8.5012906049565873e-01
11                                     5.8935703204139083e+00
12                                     7.3844936536265520e+00
13                                     7.0291589648139752e-01
14                                     6.9782716805848255e-01
15                                     8.1037137329213182e-01
16                                     1.1401305452842301e+00
17                                     2.8498601898961354e+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                                     -1.1416628542438190e-01
1                                     -1.9321532764002924e-01
2                                      1.5905235851650890e-01
3                                     -2.1447826964043237e-01
4                                     -1.4013595484734154e-01
5                                     -1.1972773753058163e-01
6                                      1.5064143036493749e-01
7                                      1.5244563526256305e-01
8                                      1.5025604605779264e-01
9                                      1.4736802149465922e-01
10                                     1.4987093950434127e-01
11                                     1.0642967958609173e-01
12                                    -3.8449365362655197e-01
13                                     2.9708410351860248e-01
14                                     3.0217283194151745e-01
15                                     1.8962862670786818e-01
16                                    -1.4013054528423008e-01
17                                     5.0139810103864590e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8728185642806139e+00
1                                      3.9537269434604427e+00
2                                      3.5815575158979716e+00
3                                      3.9330645189463009e+00
4                                      3.9153628622579255e+00
5                                      3.8873820489325865e+00
6                                      9.6390052665017567e-01
7                                      9.6263432829044326e-01
8                                      9.6724496743752852e-01
9                                      9.7429226648557465e-01
10                                     9.6557922953333475e-01
11                                     3.8441540696985026e+00
12                                     3.2535431653863025e+00
13                                     9.2453839219728307e-01
14                                     9.1826077526598604e-01
15                                     9.8060192645351607e-01
16                                     1.0084928281650309e+00
17                                     1.6768010394516750e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8728185642805535e+00
1                                      3.9537269434605538e+00
2                                      3.5815575158980044e+00
3                                      3.9330645189463027e+00
4                                      3.9153628622578971e+00
5                                      3.8873820489325821e+00
6                                      9.6390052665017678e-01
7                                      9.6263432829046380e-01
8                                      9.6724496743753052e-01
9                                      9.7429226648554823e-01
10                                     9.6557922953334674e-01
11                                     3.8441540696984289e+00
12                                     3.2535431653863078e+00
13                                     9.2453839219729961e-01
14                                     9.1826077526598393e-01
15                                     9.8060192645351363e-01
16                                     1.0084928281650472e+00
17                                     1.6768010394516750e+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                                     -1.9670888949314765e+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"]      -1.9670888949314765e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8843665254623843e+01
   &eCorr [&Type "Double"]      -3.8572534985620721e+00
   &eXC [&Type "Double"]      -9.2700918753185917e+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"]      -9.6829444000000001e-02
   &NPoints [&Type "Integer"] 1626
   &SurfaceArea [&Type "Double"]       6.1545917253200003e+02
$End
$SCF_Timings
   &GeometryIndex 31
   &TOTAL [&Type "Double"]       6.3358010000000000e+00
   &PREP [&Type "Double"]       1.0999019999999999e+00
   &FOCK [&Type "Double"]       5.0866989999999994e+00
   &DENS [&Type "Double"]       4.5933000000000668e-02
   &ETOT [&Type "Double"]       3.2414999999999417e-02
   &POP [&Type "Double"]       1.3051499999999994e-01
   &TRAFO [&Type "Double"]       4.0261000000000102e-02
   &DIIS [&Type "Double"]       5.1035999999999859e-02
   &SOSCF [&Type "Double"]       1.6208700000000098e-01
   &XC [&Type "Double"]       9.1488499999999995e-01
   &FOCKSTART [&Type "Double"]       1.9077999999998596e-02
   &SOLV [&Type "Double"]       4.6507699999999996e-01
   &SOLV_INIT [&Type "Double"]       1.0493200000000014e-01
   &INT_BF [&Type "Double"]       7.0282999999993878e-02
   &INT_DENS [&Type "Double"]       7.0051000000001196e-02
   &INT_DENSIO [&Type "Double"]       9.0202608099999975e+02
   &INT_FUNC [&Type "Double"]       5.8639999999987591e-03
   &INT_POT [&Type "Double"]       7.8759000000004464e-02
   &INT_POTIO [&Type "Double"]       2.0080000000004539e-03
   &INT_SUM [&Type "Double"]       5.1400000000034751e-04
   &SPLITRIJ [&Type "Double"]       3.4054200000000034e-01
   &COSX [&Type "Double"]       3.9600109999999997e+00
$End
$VdW_Correction
   &GeometryIndex 31
   &vdW [&Type "Double"]      -3.5812427474728778e-02
$End
$Single_Point_Data
   &GeometryIndex 31
   &FinalEnergy [&Type "Double"]      -1.9671247073589511e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 31
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7256252558521794e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9836162477763956e+01
1                                      1.8172285251613955e+00
2                                     -6.1054962913547222e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7560896969134376e+01
1                                     -6.5152238591267064e-01
2                                      7.0506571758065011e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2752655086295803e+00
1                                      1.1657061392487249e+00
2                                      9.4516088445177893e-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 32
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.589907776742    3.484180573502    3.056730989616
              C     -3.442742211521    4.929658910442    2.643034028920
              C     -1.183269279564    4.336868782483    3.875362315475
              C     -1.091443859018    2.255650922451    5.499828064519
              C     -3.241499296803    0.813000774246    5.905875024405
              C     -5.494048273209    1.424733577983    4.689584715283
              H     -7.336981603256    3.965213636364    2.109378202307
              H     -7.167929591300    0.294668661316    5.011433077735
              H     -3.509512017701    6.530996216320    1.370242810096
              H      0.652078017480    1.727838758407    6.433801778895
              H     -3.160806393257   -0.794549868274    7.166900456846
              C      1.006599428184    5.990396337286    3.446555275039
              N      2.847363722446    6.255483297585    5.317806510601
              H      2.691462251420    5.217385985804    6.912447569641
              H      3.616629246016    7.986656550353    5.562271182200
              H      0.632890288773    7.705675949853    2.403118115750
              H      1.929194716355    4.556664690635    0.147780209386
              Cu     4.073816593259    4.438298841256    1.982838311608
$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                                     -1.1423301861045942e-01
1                                     -1.9377436973561846e-01
2                                      1.6009944626523698e-01
3                                     -2.1483671309155739e-01
4                                     -1.4010144171033367e-01
5                                     -1.2028198304314408e-01
6                                      1.5049229120584406e-01
7                                      1.5224185910994259e-01
8                                      1.5005449836307638e-01
9                                      1.4720180134548655e-01
10                                     1.4971912454847003e-01
11                                     1.0161105582789265e-01
12                                    -3.8646957245418800e-01
13                                     2.9687647341431478e-01
14                                     3.0185653198661300e-01
15                                     1.9010596300854044e-01
16                                    -1.3673437964210322e-01
17                                     5.0617243321230987e-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                                     -1.2205573475422593e-01
1                                     -8.1519798900029805e-02
2                                     -1.4834847074249602e-01
3                                     -9.0349522018684958e-02
4                                     -1.2257356259896213e-01
5                                     -1.1297001796309392e-01
6                                      1.5487288783577424e-01
7                                      1.5437083378622307e-01
8                                      1.5987124428949118e-01
9                                      1.5785649855492367e-01
10                                     1.5456796383812699e-01
11                                    -1.8646297209128715e-01
12                                     7.4213102315425772e-02
13                                     2.0115736977755805e-01
14                                     2.0904112133952135e-01
15                                     1.7557631831854958e-01
16                                    -1.8022386934065437e-02
17                                     4.4077512594755319e-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"] 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                                      1.4279805905571148e+00
1                                      1.3799799986965862e+00
2                                      9.7136781392031146e-01
3                                      1.3373239761559350e+00
4                                      9.6851506105086216e-01
5                                      1.2913076385204367e+00
6                                      1.0034889373061397e+00
7                                      1.4467176231503760e+00
8                                      9.6659706172606730e-01
9                                      1.3793051243022134e+00
10                                     9.6848141424168110e-01
11                                     9.6498701989586078e-01
12                                     1.0542100303880158e+00
13                                     9.7863696950814505e-01
14                                     2.0102780826113886e-01
15                                     5.6073516994793127e-01
16                                     8.9227373917371200e-01
17                                     8.9227833211524810e-01
18                                     2.8345132040411325e-01
19                                     7.1855624064698209e-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                                      6.1142330186104648e+00
1                                      6.1937743697356167e+00
2                                      5.8399005537347595e+00
3                                      6.2148367130915583e+00
4                                      6.1401014417103346e+00
5                                      6.1202819830431423e+00
6                                      8.4950770879415671e-01
7                                      8.4775814089005719e-01
8                                      8.4994550163692395e-01
9                                      8.5279819865451367e-01
10                                     8.5028087545152986e-01
11                                     5.8983889441721056e+00
12                                     7.3864695724541853e+00
13                                     7.0312352658568522e-01
14                                     6.9814346801338667e-01
15                                     8.0989403699145956e-01
16                                     1.1367343796421037e+00
17                                     2.8493827566787711e+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                                     -1.1423301861046475e-01
1                                     -1.9377436973561668e-01
2                                      1.6009944626524053e-01
3                                     -2.1483671309155827e-01
4                                     -1.4010144171033456e-01
5                                     -1.2028198304314230e-01
6                                      1.5049229120584329e-01
7                                      1.5224185910994281e-01
8                                      1.5005449836307605e-01
9                                      1.4720180134548633e-01
10                                     1.4971912454847014e-01
11                                     1.0161105582789443e-01
12                                    -3.8646957245418534e-01
13                                     2.9687647341431478e-01
14                                     3.0185653198661333e-01
15                                     1.9010596300854044e-01
16                                    -1.3673437964210367e-01
17                                     5.0617243321228855e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8728775891221918e+00
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2                                      3.5777726696023153e+00
3                                      3.9330746943079191e+00
4                                      3.9152141699739538e+00
5                                      3.8874610977164465e+00
6                                      9.6392160693093243e-01
7                                      9.6268442221852268e-01
8                                      9.6724750086292133e-01
9                                      9.7437526185710499e-01
10                                     9.6560297624674296e-01
11                                     3.8486735188404886e+00
12                                     3.2500511855813965e+00
13                                     9.2466308580483125e-01
14                                     9.1840874342939127e-01
15                                     9.8053891749843824e-01
16                                     1.0092120064091188e+00
17                                     1.6701985125349950e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8728775891222238e+00
1                                      3.9543972118482467e+00
2                                      3.5777726696021892e+00
3                                      3.9330746943079271e+00
4                                      3.9152141699737530e+00
5                                      3.8874610977162876e+00
6                                      9.6392160693092266e-01
7                                      9.6268442221851402e-01
8                                      9.6724750086292599e-01
9                                      9.7437526185709045e-01
10                                     9.6560297624667557e-01
11                                     3.8486735188403864e+00
12                                     3.2500511855813485e+00
13                                     9.2466308580483747e-01
14                                     9.1840874342939638e-01
15                                     9.8053891749843936e-01
16                                     1.0092120064091223e+00
17                                     1.6701985125350802e+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
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$End
$SCF_Energy
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                                                         0

0                                     -1.9670884745325272e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
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   &eExchange [&Type "Double"]      -8.8844973395838849e+01
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$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"]      -9.6808821000000003e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1505163675799997e+02
$End
$SCF_Timings
   &GeometryIndex 32
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   &FOCK [&Type "Double"]       7.8120299999999991e+00
   &DENS [&Type "Double"]       9.4780000000001863e-02
   &ETOT [&Type "Double"]       5.1454999999999806e-02
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   &INT_DENS [&Type "Double"]       9.5104999999992446e-02
   &INT_DENSIO [&Type "Double"]       1.9677063659999992e+03
   &INT_FUNC [&Type "Double"]       8.2220000000006177e-03
   &INT_POT [&Type "Double"]       9.4327000000008265e-02
   &INT_POTIO [&Type "Double"]       3.5180000000034628e-03
   &INT_SUM [&Type "Double"]       1.1060000000004955e-03
   &SPLITRIJ [&Type "Double"]       5.3063799999999839e-01
   &COSX [&Type "Double"]       5.6869080000000007e+00
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$VdW_Correction
   &GeometryIndex 32
   &vdW [&Type "Double"]      -3.5832319018780173e-02
$End
$Single_Point_Data
   &GeometryIndex 32
   &FinalEnergy [&Type "Double"]      -1.9671243068515460e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
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2                                      2.1419843287360060e-05
3                                      6.6331718291165031e-06
4                                      3.7838124300221916e-05
5                                     -8.9503576259410863e-05
6                                      3.0842106490267641e-04
7                                      4.2342103912588477e-05
8                                     -3.4658589811621920e-04
9                                     -2.1098261313560844e-05
10                                    -8.8648074991644604e-05
11                                     5.9209639074797159e-05
12                                     8.5426523947184838e-05
13                                     4.4020798839353691e-05
14                                     6.8894907937769952e-05
15                                    -2.3275683541781997e-05
16                                     5.7237119914448401e-05
17                                    -1.6244309630951672e-05
18                                     8.0341284789234345e-06
19                                     1.3691114034990023e-05
20                                     1.4852326700634088e-06
21                                    -1.1823023540320787e-05
22                                     2.9564852925913183e-05
23                                     1.8082439647310352e-05
24                                     1.1413755827984016e-05
25                                    -2.0732411972691750e-05
26                                    -2.2738354011006800e-05
27                                    -1.2172107109522699e-05
28                                    -2.1597464455874412e-05
29                                     8.3025680692523532e-06
30                                    -1.0373183394010370e-05
31                                     3.2327749994487349e-05
32                                     2.6980383605269202e-05
33                                     2.8050764796331796e-03
34                                    -4.6743182961490473e-03
35                                    -9.7374267957540377e-03
36                                     2.2326893499364852e-04
37                                     3.0226612801286662e-05
38                                     1.7983746716886568e-04
39                                     1.0750269393232018e-04
40                                    -2.4932776739126480e-05
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42                                     1.5339058305328176e-04
43                                     2.4682736110722119e-07
44                                    -1.6019143183885305e-05
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50                                     1.0178537933762761e-02
51                                    -1.3618295752893927e-03
52                                     4.3513179814495215e-04
53                                    -3.1478219273508245e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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              H     -3.160018468519   -0.794750618687    7.166352878587
              C      1.007793767255    5.989650968205    3.443771791133
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              H      2.686550471062    5.216904734969    6.911207526677
              H      3.612510253278    7.986684086720    5.562920871825
              H      0.634219029381    7.706622521405    2.403286926376
              H      1.935096658266    4.554553036411    0.146911432830
              Cu     4.078641600608    4.438118303390    1.984181414922
$End
$SCF_Energy
   &GeometryIndex 33
   &Method [&Type "String"] "SCF"
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                                                         0

0                                     -1.9670884761604527e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 33
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670884761604527e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845064456451482e+01
   &eCorr [&Type "Double"]      -3.8574289762696536e+00
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$Solvation_Details
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
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   &NPoints [&Type "Integer"] 1626
   &SurfaceArea [&Type "Double"]       6.1506841179300000e+02
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$SCF_Timings
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   &PREP [&Type "Double"]       1.0573649999999999e+00
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   &INT_DENSIO [&Type "Double"]       1.9176790620000002e+03
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   &INT_POT [&Type "Double"]       6.3190000000007629e-02
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   &SPLITRIJ [&Type "Double"]       4.6685399999999877e-01
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$VdW_Correction
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$Single_Point_Data
   &GeometryIndex 33
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$SCF_Nuc_Gradient
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$Geometry
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              H      0.634787251027    7.707207356426    2.402603752074
              H      1.942922793285    4.548643428243    0.147432178926
              Cu     4.086273823399    4.437406146103    1.987361322664
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$DFT_Energy
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$SCF_Timings
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   &GeometryIndex 34
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$SCF_Nuc_Gradient
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                                                         0

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

0                                     -1.2201298207403344e-01
1                                     -8.1655223143970446e-02
2                                     -1.4848330793068598e-01
3                                     -9.0428366155377304e-02
4                                     -1.2251810374139094e-01
5                                     -1.1293795125614015e-01
6                                      1.5487863519312894e-01
7                                      1.5439213371251936e-01
8                                      1.5984785817955727e-01
9                                      1.5795205993349071e-01
10                                     1.5457345590149485e-01
11                                    -1.8458474450047557e-01
12                                     7.3568751575419533e-02
13                                     2.0108131848684940e-01
14                                     2.0890897337977887e-01
15                                     1.7530972583319593e-01
16                                    -1.7288915161056906e-02
17                                     4.3939668176751212e-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 37
   &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                                      1.4273845600700914e+00
1                                      1.3803215665465465e+00
2                                      9.7136230937761292e-01
3                                      1.3379010491815522e+00
4                                      9.6846207375493842e-01
5                                      1.2912515161197387e+00
6                                      1.0072736015591770e+00
7                                      1.4470266888242205e+00
8                                      9.6644830567136109e-01
9                                      1.3790602471677920e+00
10                                     9.6849532760523727e-01
11                                     9.6500865344282971e-01
12                                     1.0517462775828472e+00
13                                     9.7847425419221368e-01
14                                     1.9773738725016893e-01
15                                     5.5168712382235696e-01
16                                     8.9247338679905308e-01
17                                     8.9243852637778620e-01
18                                     2.8497843385042587e-01
19                                     7.1709642261312856e-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                                      6.1140887196791738e+00
1                                      6.1938085698175476e+00
2                                      5.8472050424247719e+00
3                                      6.2142956326322922e+00
4                                      6.1402218836245206e+00
5                                      6.1202201663332465e+00
6                                      8.4948774187447706e-01
7                                      8.4772864662908165e-01
8                                      8.4992586778309742e-01
9                                      8.5233177183463071e-01
10                                     8.5027674354009575e-01
11                                     5.8864405558951978e+00
12                                     7.3893466722801131e+00
13                                     7.0337689325308972e-01
14                                     6.9843986938191538e-01
15                                     8.0964916397697873e-01
16                                     1.1361749545139044e+00
17                                     2.8496981104526018e+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                                     -1.1408871967917378e-01
1                                     -1.9380856981754757e-01
2                                      1.5279495757522810e-01
3                                     -2.1429563263229223e-01
4                                     -1.4022188362452059e-01
5                                     -1.2022016633324650e-01
6                                      1.5051225812552294e-01
7                                      1.5227135337091835e-01
8                                      1.5007413221690258e-01
9                                      1.4766822816536929e-01
10                                     1.4972325645990425e-01
11                                     1.1355944410480223e-01
12                                    -3.8934667228011310e-01
13                                     2.9662310674691028e-01
14                                     3.0156013061808462e-01
15                                     1.9035083602302127e-01
16                                    -1.3617495451390438e-01
17                                     5.0301889547398204e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8725654470094204e+00
1                                      3.9535524458145375e+00
2                                      3.5917460041058407e+00
3                                      3.9317250597000415e+00
4                                      3.9153274734847292e+00
5                                      3.8875016696297982e+00
6                                      9.6391604513244544e-01
7                                      9.6268169262069003e-01
8                                      9.6727088027365027e-01
9                                      9.7429789660142907e-01
10                                     9.6561782797058604e-01
11                                     3.8359516037581169e+00
12                                     3.2502438793934942e+00
13                                     9.2486340640440523e-01
14                                     9.1866806049276051e-01
15                                     9.7938761819990172e-01
16                                     1.0090368416800419e+00
17                                     1.6644538288775195e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8725654470094675e+00
1                                      3.9535524458144842e+00
2                                      3.5917460041060219e+00
3                                      3.9317250597002591e+00
4                                      3.9153274734847754e+00
5                                      3.8875016696298186e+00
6                                      9.6391604513242912e-01
7                                      9.6268169262069181e-01
8                                      9.6727088027363162e-01
9                                      9.7429789660143895e-01
10                                     9.6561782797057338e-01
11                                     3.8359516037581356e+00
12                                     3.2502438793933361e+00
13                                     9.2486340640438480e-01
14                                     9.1866806049274152e-01
15                                     9.7938761819990583e-01
16                                     1.0090368416800550e+00
17                                     1.6644538288776474e+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 37
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670885027301395e+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"]      -1.9670885027301395e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844275231945673e+01
   &eCorr [&Type "Double"]      -3.8572875268668767e+00
   &eXC [&Type "Double"]      -9.2701562758812543e+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"]      -9.6737354999999997e-02
   &NPoints [&Type "Integer"] 1625
   &SurfaceArea [&Type "Double"]       6.1523211197800003e+02
$End
$SCF_Timings
   &GeometryIndex 37
   &TOTAL [&Type "Double"]       9.1144680000000005e+00
   &PREP [&Type "Double"]       1.0852160000000000e+00
   &FOCK [&Type "Double"]       7.8502289999999988e+00
   &DENS [&Type "Double"]       7.7393000000000711e-02
   &ETOT [&Type "Double"]       4.9802999999999820e-02
   &POP [&Type "Double"]       1.2381599999999970e-01
   &TRAFO [&Type "Double"]       3.6861000000000033e-02
   &DIIS [&Type "Double"]       5.3698999999999941e-02
   &SOSCF [&Type "Double"]       2.6358500000000040e-01
   &XC [&Type "Double"]       1.9442889999999970e+00
   &FOCKSTART [&Type "Double"]       2.4879999999998903e-02
   &SOLV [&Type "Double"]       6.4678200000000130e-01
   &SOLV_INIT [&Type "Double"]       8.8867999999999947e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       6.9583000000000172e-02
   &INT_DENS [&Type "Double"]       6.9820999999991251e-02
   &INT_DENSIO [&Type "Double"]       2.0583397900000000e+03
   &INT_FUNC [&Type "Double"]       6.7190000000043604e-03
   &INT_POT [&Type "Double"]       6.0827000000001519e-02
   &INT_POTIO [&Type "Double"]       5.7719999999981120e-03
   &INT_SUM [&Type "Double"]       1.0480000000008260e-03
   &SPLITRIJ [&Type "Double"]       5.1912799999999915e-01
   &COSX [&Type "Double"]       5.1214150000000007e+00
$End
$VdW_Correction
   &GeometryIndex 37
   &vdW [&Type "Double"]      -3.5811257981200197e-02
$End
$Single_Point_Data
   &GeometryIndex 37
   &FinalEnergy [&Type "Double"]      -1.9671243139881205e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 37
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7221244526432167e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9926194997936022e+01
1                                      1.7835766235800894e+00
2                                     -6.1104047018378838e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7641099372701397e+01
1                                     -6.1980647968651059e-01
2                                      7.0236070733819069e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2850956252346251e+00
1                                      1.1637701438935788e+00
2                                      9.1320237154402317e-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 38
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.592226436979    3.487691861871    3.061546554290
              C     -3.444338719078    4.931229474268    2.643566189543
              C     -1.182417834080    4.334480626848    3.868941845937
              C     -1.088817961187    2.251780749212    5.491059054686
              C     -3.239512288779    0.811166492797    5.901669694819
              C     -5.494602784897    1.426574754006    4.692062481443
              H     -7.341226962627    3.971797311127    2.119288314364
              H     -7.168932074806    0.298117440195    5.017209253158
              H     -3.512879282825    6.534089087281    1.372762679169
              H      0.656897574620    1.721087668365    6.419347416728
              H     -3.157153581279   -0.797785369240    7.160833079053
              C      1.010287896811    5.985102459425    3.435534204735
              N      2.845294676836    6.257683521695    5.314925605022
              H      2.678845022970    5.225983856645    6.912600137285
              H      3.604368756989    7.993083802344    5.560567155455
              H      0.634414947010    7.700266876945    2.392738680343
              H      1.929781612053    4.555704660277    0.176580171748
              Cu     4.094111400809    4.430767323951    1.993756120545
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 38
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1421124417270789e-01
1                                     -1.9439509394862053e-01
2                                      1.5372056118826904e-01
3                                     -2.1461789230374517e-01
4                                     -1.4021595460372005e-01
5                                     -1.2072603372392532e-01
6                                      1.5035289099732374e-01
7                                      1.5208007186607841e-01
8                                      1.4986648712729533e-01
9                                      1.4749795715519687e-01
10                                     1.4957429008288681e-01
11                                     1.0881321347283190e-01
12                                    -3.9132073996911743e-01
13                                     2.9640524776855881e-01
14                                     3.0123261849439342e-01
15                                     1.9080516928089741e-01
16                                    -1.3267402065579370e-01
17                                     5.0781247194369428e-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 38
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2224502774549162e-01
1                                     -8.2131237756144060e-02
2                                     -1.4880593186204738e-01
3                                     -9.0863679935162978e-02
4                                     -1.2277152312418682e-01
5                                     -1.1348720154721370e-01
6                                      1.5480510759305255e-01
7                                      1.5429237122634487e-01
8                                      1.5975674407308249e-01
9                                      1.5788713988549330e-01
10                                     1.5450118166332083e-01
11                                    -1.8682448315595401e-01
12                                     7.1666982875052021e-02
13                                     2.0078325555524035e-01
14                                     2.0855458649129210e-01
15                                     1.7512814142271038e-01
16                                    -1.1928365892398318e-02
17                                     4.4168194023281515e-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 38
   &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                                      1.4275082882091112e+00
1                                      1.3804030319686909e+00
2                                      9.7142075284386720e-01
3                                      1.3385502707463839e+00
4                                      9.6851311100473858e-01
5                                      1.2919831783957760e+00
6                                      1.0047243597068003e+00
7                                      1.4465882904356904e+00
8                                      9.6658598197805201e-01
9                                      1.3795445038075227e+00
10                                     9.6854471046413027e-01
11                                     9.6504543704042434e-01
12                                     1.0492905333226588e+00
13                                     9.7912463143882655e-01
14                                     2.0531688051545405e-01
15                                     5.5341889324658933e-01
16                                     8.9272262467364749e-01
17                                     8.9269864425195955e-01
18                                     2.8379382523979602e-01
19                                     7.1131440781265720e-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                                      6.1142112441727079e+00
1                                      6.1943950939486214e+00
2                                      5.8462794388117301e+00
3                                      6.2146178923037443e+00
4                                      6.1402159546037245e+00
5                                      6.1207260337239280e+00
6                                      8.4964710900267626e-01
7                                      8.4791992813392170e-01
8                                      8.5013351287270478e-01
9                                      8.5250204284480280e-01
10                                     8.5042570991711353e-01
11                                     5.8911867865271699e+00
12                                     7.3913207399691210e+00
13                                     7.0359475223144152e-01
14                                     6.9876738150560669e-01
15                                     8.0919483071910259e-01
16                                     1.1326740206557937e+00
17                                     2.8492187528056299e+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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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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2                                      1.5372056118826993e-01
3                                     -2.1461789230374428e-01
4                                     -1.4021595460372449e-01
5                                     -1.2072603372392798e-01
6                                      1.5035289099732374e-01
7                                      1.5208007186607830e-01
8                                      1.4986648712729522e-01
9                                      1.4749795715519720e-01
10                                     1.4957429008288647e-01
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12                                    -3.9132073996912098e-01
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16                                    -1.3267402065579370e-01
17                                     5.0781247194370138e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

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1                                      3.9542538759803270e+00
2                                      3.5881700329422701e+00
3                                      3.9316917866095507e+00
4                                      3.9152649796304244e+00
5                                      3.8875797011674180e+00
6                                      9.6394283876481535e-01
7                                      9.6272832448201906e-01
8                                      9.6728312453381093e-01
9                                      9.7437650625876582e-01
10                                     9.6564162583878166e-01
11                                     3.8406562916949678e+00
12                                     3.2466798485915724e+00
13                                     9.2499311869636647e-01
14                                     9.1881873182418694e-01
15                                     9.7931385806291105e-01
16                                     1.0097561595030975e+00
17                                     1.6575012611058142e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8727335805891006e+00
1                                      3.9542538759805153e+00
2                                      3.5881700329424326e+00
3                                      3.9316917866095586e+00
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7                                      9.6272832448201573e-01
8                                      9.6728312453383558e-01
9                                      9.7437650625875971e-01
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12                                     3.2466798485915760e+00
13                                     9.2499311869635981e-01
14                                     9.1881873182416673e-01
15                                     9.7931385806294824e-01
16                                     1.0097561595031213e+00
17                                     1.6575012611058568e+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"
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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
   &GeometryIndex 38
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                                                         0

0                                     -1.9670880858390483e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670880858390483e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845596912802961e+01
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   &eXC [&Type "Double"]      -9.2703067273220157e+01
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$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"]      -9.6719695999999994e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1480656458099998e+02
$End
$SCF_Timings
   &GeometryIndex 38
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   &PREP [&Type "Double"]       1.1116990000000000e+00
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   &DENS [&Type "Double"]       7.7192000000001926e-02
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   &POP [&Type "Double"]       1.1496799999999929e-01
   &TRAFO [&Type "Double"]       3.6087999999999454e-02
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   &FOCKSTART [&Type "Double"]       2.4711000000000372e-02
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   &INT_FUNC [&Type "Double"]       6.9079999999956954e-03
   &INT_POT [&Type "Double"]       8.6501000000005046e-02
   &INT_POTIO [&Type "Double"]       3.1530000000041802e-03
   &INT_SUM [&Type "Double"]       7.5300000000222411e-04
   &SPLITRIJ [&Type "Double"]       5.4602799999999951e-01
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$VdW_Correction
   &GeometryIndex 38
   &vdW [&Type "Double"]      -3.5830927446318578e-02
$End
$Single_Point_Data
   &GeometryIndex 38
   &FinalEnergy [&Type "Double"]      -1.9671239167664946e+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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3                                      4.6243298891618335e-06
4                                      3.8623198342455550e-05
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8                                     -3.4791398046415527e-04
9                                     -2.1948549379976286e-05
10                                    -8.7799612351506962e-05
11                                     5.6103351863446421e-05
12                                     8.4048916444315894e-05
13                                     4.4586867935856212e-05
14                                     6.9612533569180630e-05
15                                    -2.2885298283636826e-05
16                                     5.5433046304934302e-05
17                                    -1.6999591045662666e-05
18                                     8.0578572587916846e-06
19                                     1.2621822540909496e-05
20                                     1.2700562253517870e-06
21                                    -9.9242297206172795e-06
22                                     2.8401166463374363e-05
23                                     1.6827663557401903e-05
24                                     1.1637155873158751e-05
25                                    -2.2479459953667356e-05
26                                    -2.2551943637033877e-05
27                                    -1.2193914070549378e-05
28                                    -2.1556145589514181e-05
29                                     7.4695628947834842e-06
30                                    -9.3208451555826869e-06
31                                     3.0284585176211683e-05
32                                     2.6581522707452078e-05
33                                     2.7293921771451017e-03
34                                    -4.4856122697302103e-03
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36                                     1.9308944256379520e-04
37                                     4.0784284725456680e-05
38                                     1.8547803603973987e-04
39                                     1.0794781925839902e-04
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43                                     1.1026449151286014e-06
44                                    -1.8041680607672325e-05
45                                     1.2128831571870695e-04
46                                    -1.6862218673521740e-04
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51                                    -1.3963402812878073e-03
52                                     4.4653914856704574e-04
53                                    -3.7103815639613928e-05
   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 39
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              C     -3.445125882628    4.931802464714    2.644341308015
              C     -1.182475459333    4.334544131870    3.868049507840
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              H     -7.169023562494    0.298351090950    5.018726985430
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              H     -3.156372488484   -0.797933977532    7.160323110984
              C      1.011459390873    5.984383564397    3.432761844401
              N      2.843448125356    6.257039868978    5.314097974157
              H      2.674027232343    5.225376466191    6.911274506695
              H      3.600298363216    7.993029825735    5.561215866335
              H      0.635670529565    7.701315100581    2.393043683937
              H      1.935533558814    4.553510347558    0.175751486346
              Cu     4.098921066520    4.430640753553    1.995042479295
$End
$SCF_Energy
   &GeometryIndex 39
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670880871767044e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 39
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670880871767044e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845680189785398e+01
   &eCorr [&Type "Double"]      -3.8574634231235025e+00
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$Solvation_Details
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6725250999999998e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1482014312100000e+02
$End
$SCF_Timings
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$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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$Geometry
   &GeometryIndex 40
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              H      0.636133658670    7.702066763082    2.392639643645
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$SCF_Energy
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$DFT_Energy
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$SCF_Timings
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3                                     -2.1386568053688215e-01
4                                     -1.4034369776847821e-01
5                                     -1.2064730043048755e-01
6                                      1.5038776283962596e-01
7                                      1.5211897774174066e-01
8                                      1.4990576877254735e-01
9                                      1.4787243785201487e-01
10                                     1.4960642238764876e-01
11                                     1.2064133694764667e-01
12                                    -3.9421381690831048e-01
13                                     2.9612325152834407e-01
14                                     3.0094077422170129e-01
15                                     1.9127467956332223e-01
16                                    -1.3225884869113713e-01
17                                     5.0451645651059351e-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 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                                     -1.2219144508477076e-01
1                                     -8.2220249835920356e-02
2                                     -1.4894221602077096e-01
3                                     -9.0926529000329381e-02
4                                     -1.2269609427695372e-01
5                                     -1.1341816925890136e-01
6                                      1.5481891918339741e-01
7                                      1.5432435978676906e-01
8                                      1.5974676696075674e-01
9                                      1.5796051507805875e-01
10                                     1.5451412604645121e-01
11                                    -1.8477918752564992e-01
12                                     7.0923411252494795e-02
13                                     2.0069692634135816e-01
14                                     2.0843494986674227e-01
15                                     1.7487740289336839e-01
16                                    -1.1216419025354085e-02
17                                     4.4009293261907700e-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 43
   &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                                      1.4270620319004093e+00
1                                      1.3806395517782395e+00
2                                      9.7139078073483043e-01
3                                      1.3390425667468739e+00
4                                      9.6842836606227523e-01
5                                      1.2918661975955561e+00
6                                      1.0087258545090034e+00
7                                      1.4469455524965755e+00
8                                      9.6643287043662673e-01
9                                      1.3792981255354078e+00
10                                     9.6854714226738636e-01
11                                     9.6508152597465824e-01
12                                     1.0466398536595700e+00
13                                     9.7884162743894787e-01
14                                     2.0194182475985412e-01
15                                     5.4357351834247281e-01
16                                     8.9293831920241795e-01
17                                     8.9283551896641500e-01
18                                     2.8533120398354911e-01
19                                     7.0966059753054100e-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                                      6.1141214215877691e+00
1                                      6.1944218412976992e+00
2                                      5.8535152611445698e+00
3                                      6.2138656805368813e+00
4                                      6.1403436977684782e+00
5                                      6.1206473004304804e+00
6                                      8.4961223716037382e-01
7                                      8.4788102225825934e-01
8                                      8.5009423122745265e-01
9                                      8.5212756214798602e-01
10                                     8.5039357761235124e-01
11                                     5.8793586630523551e+00
12                                     7.3942138169083131e+00
13                                     7.0387674847165638e-01
14                                     6.9905922577829827e-01
15                                     8.0872532043667755e-01
16                                     1.1322588486911369e+00
17                                     2.8495483543489417e+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                                     -1.1412142158776906e-01
1                                     -1.9442184129769924e-01
2                                      1.4648473885543023e-01
3                                     -2.1386568053688126e-01
4                                     -1.4034369776847821e-01
5                                     -1.2064730043048044e-01
6                                      1.5038776283962618e-01
7                                      1.5211897774174066e-01
8                                      1.4990576877254735e-01
9                                      1.4787243785201398e-01
10                                     1.4960642238764876e-01
11                                     1.2064133694764489e-01
12                                    -3.9421381690831314e-01
13                                     2.9612325152834362e-01
14                                     3.0094077422170173e-01
15                                     1.9127467956332245e-01
16                                    -1.3225884869113691e-01
17                                     5.0451645651058286e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8724612981579352e+00
1                                      3.9536080469455577e+00
2                                      3.6026452037227550e+00
3                                      3.9302503666030244e+00
4                                      3.9154928173738668e+00
5                                      3.8875788952434220e+00
6                                      9.6393697871178963e-01
7                                      9.6272147222412086e-01
8                                      9.6731771837045299e-01
9                                      9.7432664524672796e-01
10                                     9.6564608905807892e-01
11                                     3.8269547405273352e+00
12                                     3.2466299043707654e+00
13                                     9.2520490629063967e-01
14                                     9.1906841961698116e-01
15                                     9.7787864259424906e-01
16                                     1.0095170669070976e+00
17                                     1.6508909593061318e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8724612981580195e+00
1                                      3.9536080469457184e+00
2                                      3.6026452037229415e+00
3                                      3.9302503666029525e+00
4                                      3.9154928173738881e+00
5                                      3.8875788952436610e+00
6                                      9.6393697871176631e-01
7                                      9.6272147222414828e-01
8                                      9.6731771837047287e-01
9                                      9.7432664524671897e-01
10                                     9.6564608905807159e-01
11                                     3.8269547405272331e+00
12                                     3.2466299043706481e+00
13                                     9.2520490629061947e-01
14                                     9.1906841961698627e-01
15                                     9.7787864259422230e-01
16                                     1.0095170669070899e+00
17                                     1.6508909593060324e+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                                     -1.9670881951070335e+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"]      -1.9670881951070335e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844742910541839e+01
   &eCorr [&Type "Double"]      -3.8573120793465359e+00
   &eXC [&Type "Double"]      -9.2702054989888381e+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"]      -9.6628857999999998e-02
   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1501432663699995e+02
$End
$SCF_Timings
   &GeometryIndex 43
   &TOTAL [&Type "Double"]       5.4223059999999998e+00
   &PREP [&Type "Double"]       1.1091880000000001e+00
   &FOCK [&Type "Double"]       4.2742220000000000e+00
   &DENS [&Type "Double"]       3.3871000000000429e-02
   &ETOT [&Type "Double"]       2.3647999999999225e-02
   &POP [&Type "Double"]       1.1916499999999974e-01
   &TRAFO [&Type "Double"]       4.3787000000000020e-02
   &DIIS [&Type "Double"]       4.6098000000000194e-02
   &SOSCF [&Type "Double"]       1.1089700000000002e-01
   &XC [&Type "Double"]       8.2915900000000065e-01
   &FOCKSTART [&Type "Double"]       2.1136999999999739e-02
   &SOLV [&Type "Double"]       3.4602599999999883e-01
   &SOLV_INIT [&Type "Double"]       1.0007800000000011e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       3.5626999999995412e-02
   &INT_DENS [&Type "Double"]       3.8575000000002024e-02
   &INT_DENSIO [&Type "Double"]       6.4420688499999994e+02
   &INT_FUNC [&Type "Double"]       3.1900000000031348e-03
   &INT_POT [&Type "Double"]       4.4569000000002301e-02
   &INT_POTIO [&Type "Double"]       1.2289999999985923e-03
   &INT_SUM [&Type "Double"]       3.3700000000003172e-04
   &SPLITRIJ [&Type "Double"]       2.6289200000000035e-01
   &COSX [&Type "Double"]       3.4620059999999997e+00
$End
$VdW_Correction
   &GeometryIndex 43
   &vdW [&Type "Double"]      -3.5808766212177698e-02
$End
$Single_Point_Data
   &GeometryIndex 43
   &FinalEnergy [&Type "Double"]      -1.9671240038732456e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 43
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7175562193227178e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0013969485584813e+01
1                                      1.7504162741253069e+00
2                                     -6.1237509243579176e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7719860122356174e+01
1                                     -5.9020205642821555e-01
2                                      7.0047032521145329e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.2941093632286389e+00
1                                      1.1602142176970913e+00
2                                      8.8095232775661536e-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 44
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.594181243258    3.490351129888    3.065256400841
              C     -3.445732012846    4.932319404613    2.643637792879
              C     -1.181820482903    4.332544991854    3.863393917763
              C     -1.086812734453    2.248898032805    5.483931321090
              C     -3.238005310157    0.809947816260    5.898447084712
              C     -5.495121933874    1.428087956916    4.694125586120
              H     -7.344717318528    3.976799314374    2.127031117046
              H     -7.169782691579    0.300913037774    5.022042001024
              H     -3.515794687622    6.536261570128    1.374248868031
              H      0.660646578890    1.716042004847    6.407730095742
              H     -3.154294482298   -0.799887062468    7.156418775944
              C      1.013539248728    5.980274577142    3.425403168068
              N      2.844904700822    6.258341308570    5.311266880138
              H      2.668654155421    5.232078447946    6.911343822375
              H      3.593462236808    7.997912155851    5.559062145059
              H      0.634868740392    7.696079375727    2.384733105683
              H      1.928133592288    4.557963892250    0.204599352332
              Cu     4.113947605730    4.423894643535    2.002317203474
$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                                     -1.1422310278195891e-01
1                                     -1.9504026813438902e-01
2                                      1.4734307661518908e-01
3                                     -2.1417074877057196e-01
4                                     -1.4034216808085276e-01
5                                     -1.2120687824444243e-01
6                                      1.5022941464964745e-01
7                                      1.5190549144134780e-01
8                                      1.4968420703983765e-01
9                                      1.4768221883070853e-01
10                                     1.4944548439233230e-01
11                                     1.1615147704373641e-01
12                                    -3.9623755008019845e-01
13                                     2.9588872535333888e-01
14                                     3.0059764913713793e-01
15                                     1.9166734108952532e-01
16                                    -1.2855327201542099e-01
17                                     5.0917890251457010e-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                                     -1.2243411497674916e-01
1                                     -8.2722532551262162e-02
2                                     -1.4928129467067031e-01
3                                     -9.1363760496171231e-02
4                                     -1.2296821598632235e-01
5                                     -1.1399401718169955e-01
6                                      1.5474416304163219e-01
7                                      1.5422285237518452e-01
8                                      1.5965311834290941e-01
9                                      1.5789233329581842e-01
10                                     1.5444087421118680e-01
11                                    -1.8699626851588391e-01
12                                     6.9026711778832350e-02
13                                     2.0039055080466373e-01
14                                     2.0807164189520444e-01
15                                     1.7467968864211703e-01
16                                    -5.7026483109967607e-03
17                                     4.4234091830174194e-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"] 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                                      1.4271427089669970e+00
1                                      1.3806690837858206e+00
2                                      9.7145142323656886e-01
3                                      1.3397330607060778e+00
4                                      9.6849901424426432e-01
5                                      1.2926202595369776e+00
6                                      1.0061005380707533e+00
7                                      1.4464513154577288e+00
8                                      9.6658586381864287e-01
9                                      1.3797511632206259e+00
10                                     9.6862360216167842e-01
11                                     9.6517359753490362e-01
12                                     1.0440351758721120e+00
13                                     9.7953522485298294e-01
14                                     2.0972601242638356e-01
15                                     5.4520894182386215e-01
16                                     8.9320571102242774e-01
17                                     8.9312666106328553e-01
18                                     2.8420745548172022e-01
19                                     7.0368946344995820e-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
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12                                                       7
13                                                       1
14                                                       1
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16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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3                                      6.2141707487705720e+00
4                                      6.1403421680808483e+00
5                                      6.1212068782444415e+00
6                                      8.4977058535035199e-01
7                                      8.4809450855865220e-01
8                                      8.5031579296016258e-01
9                                      8.5231778116929113e-01
10                                     8.5055451560766770e-01
11                                     5.8838485229562663e+00
12                                     7.3962375500802029e+00
13                                     7.0411127464666090e-01
14                                     6.9940235086286240e-01
15                                     8.0833265891047490e-01
16                                     1.1285532720154212e+00
17                                     2.8490821097485430e+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                                     -2.1417074877057196e-01
4                                     -1.4034216808084832e-01
5                                     -1.2120687824444154e-01
6                                      1.5022941464964801e-01
7                                      1.5190549144134780e-01
8                                      1.4968420703983742e-01
9                                      1.4768221883070887e-01
10                                     1.4944548439233230e-01
11                                     1.1615147704373374e-01
12                                    -3.9623755008020289e-01
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15                                     1.9166734108952510e-01
16                                    -1.2855327201542122e-01
17                                     5.0917890251457010e-01
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                                                         0

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2                                      3.5991465293093734e+00
3                                      3.9301521913542263e+00
4                                      3.9153540448084989e+00
5                                      3.8876129153070007e+00
6                                      9.6395949284225724e-01
7                                      9.6277252758439746e-01
8                                      9.6733986463821453e-01
9                                      9.7442385597807790e-01
10                                     9.6566846694831332e-01
11                                     3.8315005772716582e+00
12                                     3.2429849733378457e+00
13                                     9.2534761597182702e-01
14                                     9.1922797498786513e-01
15                                     9.7779965274621661e-01
16                                     1.0102533561224045e+00
17                                     1.6437241868052723e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8725151764576609e+00
1                                      3.9543690018258690e+00
2                                      3.5991465293094658e+00
3                                      3.9301521913543205e+00
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6                                      9.6395949284226334e-01
7                                      9.6277252758444964e-01
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9                                      9.7442385597807812e-01
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14                                     9.1922797498786868e-01
15                                     9.7779965274621794e-01
16                                     1.0102533561224152e+00
17                                     1.6437241868052652e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
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   &Method [&Type "String"] "SCF"
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   &State [&Type "Integer"] -1
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$SCF_Energy
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670877175763424e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &eExchange [&Type "Double"]      -8.8846255493004037e+01
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   &CPCMDielEnergy [&Type "Double"]      -9.6614082000000004e-02
   &NPoints [&Type "Integer"] 1622
   &SurfaceArea [&Type "Double"]       6.1457014658699995e+02
$End
$SCF_Timings
   &GeometryIndex 44
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   &PREP [&Type "Double"]       1.0549170000000001e+00
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   &XC [&Type "Double"]       1.7432939999999995e+00
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   &INT_FUNC [&Type "Double"]       1.0727000000006370e-02
   &INT_POT [&Type "Double"]       1.1650499999998987e-01
   &INT_POTIO [&Type "Double"]       4.2649999999968546e-03
   &INT_SUM [&Type "Double"]       1.5379999999978189e-03
   &SPLITRIJ [&Type "Double"]       6.4509299999999925e-01
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$VdW_Correction
   &GeometryIndex 44
   &vdW [&Type "Double"]      -3.5828202383491402e-02
$End
$Single_Point_Data
   &GeometryIndex 44
   &FinalEnergy [&Type "Double"]      -1.9671235457787259e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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7                                      4.5810689075562090e-05
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9                                     -2.3616057541748180e-05
10                                    -9.6735800092692160e-05
11                                     6.4299894881479115e-05
12                                     9.0997397971617191e-05
13                                     4.0275242651865116e-05
14                                     7.1535456589534477e-05
15                                    -2.2737904971667315e-05
16                                     5.8837726419634818e-05
17                                    -2.1157979851589773e-05
18                                     9.1762304433264303e-06
19                                     1.1646950016695652e-05
20                                     4.4468536478743572e-07
21                                    -1.0933304039618458e-05
22                                     2.4759096987672760e-05
23                                     1.5573807815475883e-05
24                                     9.1338951408894808e-06
25                                    -2.0852793527375858e-05
26                                    -2.4102032960289196e-05
27                                    -1.2238534435833018e-05
28                                    -1.9703530047329092e-05
29                                     6.2404316481700826e-06
30                                    -8.8420605449408050e-06
31                                     3.1083234017634102e-05
32                                     2.6651738824054412e-05
33                                     2.5734456564910969e-03
34                                    -4.2424142635581379e-03
35                                    -8.5362059981555858e-03
36                                     1.9167402669517078e-04
37                                     4.4140007363929800e-05
38                                     1.8824051810682364e-04
39                                     1.0634517671845713e-04
40                                    -2.4994362866117184e-05
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43                                     2.3529601496327949e-06
44                                    -1.7195817724629397e-05
45                                     1.1399535939753226e-04
46                                    -1.8368466950816298e-04
47                                    -3.9364324055726296e-04
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50                                     9.0104761329619053e-03
51                                    -1.3818751353680348e-03
52                                     4.4514077666502413e-04
53                                    -2.7714042080412694e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
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              C     -3.446636364675    4.933064717129    2.644590624878
              C     -1.181890637774    4.332624709614    3.862389505723
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              H     -3.517401346892    6.537535788980    1.375889556126
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              H     -3.153310172235   -0.800295663054    7.155480168852
              C      1.014774217457    5.979510610165    3.422381090599
              N      2.842797577223    6.257946167407    5.310450283224
              H      2.663326684808    5.231950959615    6.910136147419
              H      3.589018222680    7.998159875894    5.559573162804
              H      0.636332993891    7.697064057060    2.384679122560
              H      1.934416110978    4.554777175559    0.204086392274
              Cu     4.119114811901    4.423563023029    2.004175006776
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$SCF_Energy
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0                                     -1.9670877261862331e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
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0                                                        1
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$DFT_Energy
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   &finalEn [&Type "Double"]      -1.9670877261862331e+03  "No Van der Waals correction"
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   &eCorr [&Type "Double"]      -3.8574910398401490e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
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   &NPoints [&Type "Integer"] 1623
   &SurfaceArea [&Type "Double"]       6.1457630114100004e+02
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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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              H      0.636994399830    7.697580955225    2.383748671023
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              H      3.577603915441    8.004769685948    5.559175292217
              H      0.633431551714    7.693958152579    2.379469040738
              H      1.949556883529    4.544318279115    0.207276327994
              Cu     4.138579092969    4.418227127960    2.013182047741
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 49
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1401006060639496e-01
1                                     -1.9522885005281410e-01
2                                      1.3983334537226266e-01
3                                     -2.1340648100058601e-01
4                                     -1.4042615715410633e-01
5                                     -1.2115069346384999e-01
6                                      1.5026466589489318e-01
7                                      1.5193106080344942e-01
8                                      1.4970409985967370e-01
9                                      1.4811943589075094e-01
10                                     1.4945893522957521e-01
11                                     1.2837900708808636e-01
12                                    -3.9931871136857922e-01
13                                     2.9560472472887500e-01
14                                     3.0028717942820182e-01
15                                     1.9210435643130985e-01
16                                    -1.2799332637389460e-01
17                                     5.0584746929306235e-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 49
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2237715284544670e-01
1                                     -8.2811991009542396e-02
2                                     -1.4942924706665917e-01
3                                     -9.1427330106400362e-02
4                                     -1.2288989850254950e-01
5                                     -1.1390945275283659e-01
6                                      1.5475371684970518e-01
7                                      1.5424823089170348e-01
8                                      1.5963349683224826e-01
9                                      1.5798100324662290e-01
10                                     1.5444973656833849e-01
11                                    -1.8489969320135202e-01
12                                     6.8203857519069544e-02
13                                     2.0030076813354825e-01
14                                     2.0793604858026427e-01
15                                     1.7442325749190013e-01
16                                    -4.9348753285365365e-03
17                                     4.4074952469985362e-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 49
   &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                                      1.4266293508991836e+00
1                                      1.3809778289057919e+00
2                                      9.7140780227791945e-01
3                                      1.3402620707087602e+00
4                                      9.6846559623072603e-01
5                                      1.2926271034841335e+00
6                                      1.0103067933357777e+00
7                                      1.4467782785047698e+00
8                                      9.6641919791253905e-01
9                                      1.3794643431039841e+00
10                                     9.6863671169737775e-01
11                                     9.6521671812270771e-01
12                                     1.0412105951868513e+00
13                                     9.7915592754806702e-01
14                                     2.0637994929525891e-01
15                                     5.3534504076146439e-01
16                                     8.9342038376048016e-01
17                                     8.9327033171620362e-01
18                                     2.8586782077328898e-01
19                                     7.0189772872564427e-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                                      6.1140100606063905e+00
1                                      6.1952288500528132e+00
2                                      5.8601666546277418e+00
3                                      6.2134064810005833e+00
4                                      6.1404261571541054e+00
5                                      6.1211506934638482e+00
6                                      8.4973533410510682e-01
7                                      8.4806893919655046e-01
8                                      8.5029590014032619e-01
9                                      8.5188056410924917e-01
10                                     8.5054106477042479e-01
11                                     5.8716209929119128e+00
12                                     7.3993187113685837e+00
13                                     7.0439527527112489e-01
14                                     6.9971282057179796e-01
15                                     8.0789564356869037e-01
16                                     1.1279933263738946e+00
17                                     2.8494152530706941e+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                                     -1.1401006060639052e-01
1                                     -1.9522885005281321e-01
2                                      1.3983334537225822e-01
3                                     -2.1340648100058335e-01
4                                     -1.4042615715410545e-01
5                                     -1.2115069346384821e-01
6                                      1.5026466589489318e-01
7                                      1.5193106080344954e-01
8                                      1.4970409985967381e-01
9                                      1.4811943589075083e-01
10                                     1.4945893522957521e-01
11                                     1.2837900708808725e-01
12                                    -3.9931871136858366e-01
13                                     2.9560472472887511e-01
14                                     3.0028717942820204e-01
15                                     1.9210435643130963e-01
16                                    -1.2799332637389460e-01
17                                     5.0584746929305879e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721753289370326e+00
1                                      3.9538279539700181e+00
2                                      3.6140720157517698e+00
3                                      3.9286601371183316e+00
4                                      3.9154501486650251e+00
5                                      3.8876973864338265e+00
6                                      9.6394786089280760e-01
7                                      9.6277381568986642e-01
8                                      9.6737449332325109e-01
9                                      9.7435638797775714e-01
10                                     9.6568100520227396e-01
11                                     3.8176606668580568e+00
12                                     3.2428806931438316e+00
13                                     9.2555889339009312e-01
14                                     9.1949091947744988e-01
15                                     9.7639467643377831e-01
16                                     1.0100566413317080e+00
17                                     1.6371485264562864e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721753289367786e+00
1                                      3.9538279539699364e+00
2                                      3.6140720157518214e+00
3                                      3.9286601371185439e+00
4                                      3.9154501486650446e+00
5                                      3.8876973864338558e+00
6                                      9.6394786089274420e-01
7                                      9.6277381568992215e-01
8                                      9.6737449332326664e-01
9                                      9.7435638797784230e-01
10                                     9.6568100520227529e-01
11                                     3.8176606668580035e+00
12                                     3.2428806931438725e+00
13                                     9.2555889339010733e-01
14                                     9.1949091947745010e-01
15                                     9.7639467643374667e-01
16                                     1.0100566413317382e+00
17                                     1.6371485264563788e+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 49
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670878372141017e+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"]      -1.9670878372141017e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845366620242004e+01
   &eCorr [&Type "Double"]      -3.8573381780176241e+00
   &eXC [&Type "Double"]      -9.2702704798259632e+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"]      -9.6516695000000000e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1476149474099998e+02
$End
$SCF_Timings
   &GeometryIndex 49
   &TOTAL [&Type "Double"]       5.5384679999999999e+00
   &PREP [&Type "Double"]       1.0640419999999999e+00
   &FOCK [&Type "Double"]       4.3154339999999998e+00
   &DENS [&Type "Double"]       5.2831999999998658e-02
   &ETOT [&Type "Double"]       3.2141999999999449e-02
   &POP [&Type "Double"]       1.3258800000000015e-01
   &TRAFO [&Type "Double"]       3.9990000000000414e-02
   &DIIS [&Type "Double"]       4.8472999999999988e-02
   &SOSCF [&Type "Double"]       1.1318400000000084e-01
   &XC [&Type "Double"]       7.8531699999999960e-01
   &FOCKSTART [&Type "Double"]       1.5572999999999615e-02
   &SOLV [&Type "Double"]       3.2717200000000002e-01
   &SOLV_INIT [&Type "Double"]       8.3650000000000002e-02
   &INT_BF [&Type "Double"]       3.2248000000004051e-02
   &INT_DENS [&Type "Double"]       3.3335999999994481e-02
   &INT_DENSIO [&Type "Double"]       6.4481935499999986e+02
   &INT_FUNC [&Type "Double"]       3.1880000000010789e-03
   &INT_POT [&Type "Double"]       3.5801999999997669e-02
   &INT_POTIO [&Type "Double"]       1.2569999999985093e-03
   &INT_SUM [&Type "Double"]       3.7999999999849265e-04
   &SPLITRIJ [&Type "Double"]       2.6504900000000009e-01
   &COSX [&Type "Double"]       3.5933750000000000e+00
$End
$VdW_Correction
   &GeometryIndex 49
   &vdW [&Type "Double"]      -3.5805676230791741e-02
$End
$Single_Point_Data
   &GeometryIndex 49
   &FinalEnergy [&Type "Double"]      -1.9671236428903326e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 49
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7131268321604365e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0105233483927936e+01
1                                      1.7158696582812443e+00
2                                     -6.1314742689975343e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7802380865540137e+01
1                                     -5.5860682592094424e-01
2                                      6.9792181939010387e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3028526183877993e+00
1                                      1.1572628323603000e+00
2                                      8.4774392490350436e-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 50
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.596522767329    3.493559460364    3.069761705706
              C     -3.447534886450    4.933927137360    2.644266558810
              C     -1.181327824706    4.330582180830    3.857484264790
              C     -1.084595222905    2.245571238439    5.475839791376
              C     -3.236258572147    0.808346342794    5.894552551216
              C     -5.495716884496    1.429704686245    4.696395840311
              H     -7.348828555403    3.982697187077    2.136199224932
              H     -7.170670785329    0.303828931650    5.027258783826
              H     -3.519317032842    6.539283341729    1.376749762303
              H      0.664864157599    1.710105205583    6.394371550229
              H     -3.150896807385   -0.802781512378    7.150787730610
              C      1.016854058437    5.975207857528    3.414584271379
              N      2.843897804195    6.259745275211    5.307611308665
              H      2.657092492519    5.239744764721    6.910460869586
              H      3.581426097004    8.003710156009    5.557026276923
              H      0.635788715776    7.691351324882    2.375358645906
              H      1.928713329342    4.557864644277    0.233525481597
              Cu     4.134926645679    4.416374375693    2.012754020158
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 50
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1408313971811079e-01
1                                     -1.9593462019916341e-01
2                                      1.4068634291106363e-01
3                                     -2.1372158098987715e-01
4                                     -1.4047355954258123e-01
5                                     -1.2168826320546700e-01
6                                      1.5009928357002789e-01
7                                      1.5173315921292985e-01
8                                      1.4944326132245989e-01
9                                      1.4792227095839150e-01
10                                     1.4929852722978532e-01
11                                     1.2388404244187790e-01
12                                    -4.0134693848579772e-01
13                                     2.9536912481796973e-01
14                                     2.9994289989663758e-01
15                                     1.9247727410779425e-01
16                                    -1.2416969110024101e-01
17                                     5.1056160677255846e-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 50
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2262140061171234e-01
1                                     -8.3321105537093487e-02
2                                     -1.4976928259724609e-01
3                                     -9.1869937240059762e-02
4                                     -1.2316358309291786e-01
5                                     -1.1449070754494706e-01
6                                      1.5467824023780696e-01
7                                      1.5414635727801507e-01
8                                      1.5953836908933783e-01
9                                      1.5791223497822848e-01
10                                     1.5437608547096338e-01
11                                    -1.8719033972939769e-01
12                                     6.6296480874034280e-02
13                                     1.9999295593080069e-01
14                                     2.0757028610637818e-01
15                                     1.7422475782281499e-01
16                                     6.9983983564636532e-04
17                                     4.4299074872959210e-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 50
   &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                                      1.4266183223396598e+00
1                                      1.3810092503279354e+00
2                                      9.7148653622312831e-01
3                                      1.3409482734493110e+00
4                                      9.6860056245988335e-01
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9                                      1.3799498507210579e+00
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11                                     9.6527240140657966e-01
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7                                                        1
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11                                                       6
12                                                       7
13                                                       1
14                                                       1
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16                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
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4                                      6.1404735595425812e+00
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6                                      8.4990071642997234e-01
7                                      8.4826684078706971e-01
8                                      8.5055673867754022e-01
9                                      8.5207772904160795e-01
10                                     8.5070147277021491e-01
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12                                     7.4013469384857942e+00
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14                                     7.0005710010336220e-01
15                                     8.0752272589220542e-01
16                                     1.1241696911002415e+00
17                                     2.8489438393227442e+01
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
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4                                     -1.4047355954258123e-01
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7                                      1.5173315921293029e-01
8                                      1.4944326132245978e-01
9                                      1.4792227095839205e-01
10                                     1.4929852722978509e-01
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16                                    -1.2416969110024145e-01
17                                     5.1056160677255846e-01
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3                                      3.9285223676225565e+00
4                                      3.9153427296342151e+00
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6                                      9.6397045204551723e-01
7                                      9.6282016539112281e-01
8                                      9.6741559418571210e-01
9                                      9.7445936509773823e-01
10                                     9.6570539507077513e-01
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13                                     9.2569942780393655e-01
14                                     9.1964770929929984e-01
15                                     9.7631614205167572e-01
16                                     1.0107961111422537e+00
17                                     1.6295412314068685e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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3                                      3.9285223676227581e+00
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15                                     9.7631614205166373e-01
16                                     1.0107961111422297e+00
17                                     1.6295412314067619e+00
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$SCF_Timings
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15                                    -2.3301755416777728e-05
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23                                     1.3568811302189380e-05
24                                     1.0477063521000310e-05
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   &Method [&Type "String"] "SCF"
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$DFT_Energy
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              C     -3.450925424850    4.937029892870    2.647619884317
              C     -1.182328688453    4.330240652089    3.854173724734
              C     -1.083372683012    2.243061762712    5.469301011115
              C     -3.235070640298    0.806628871608    5.891250856162
              C     -5.496911727049    1.431026186357    4.699295514810
              H     -7.354099094702    3.989020081658    2.147152579818
              H     -7.171797344071    0.305677658821    5.032302090651
              H     -3.524860346386    6.544413247704    1.382768444380
              H      0.668131561939    1.705098241512    6.382514270098
              H     -3.147682158043   -0.806384631326    7.144957565659
              C      1.018317775293    5.972390971657    3.406980896322
              N      2.840739379846    6.261266911110    5.304485499465
              H      2.642616673657    5.246038037131    6.908981186490
              H      3.565850637167    8.009890493860    5.557186777791
              H      0.633772568117    7.689832588407    2.371161987666
              H      1.949547451628    4.545263474392    0.235923990864
              Cu     4.159958054319    4.411020142758    2.022935340447
$End
$SCF_Mulliken_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                                     -1.1412184401655079e-01
1                                     -1.9602123877651145e-01
2                                      1.3297776863925659e-01
3                                     -2.1274154783923738e-01
4                                     -1.4062598108056790e-01
5                                     -1.2144928593151505e-01
6                                      1.5012134602098381e-01
7                                      1.5178161557418002e-01
8                                      1.4952681196795847e-01
9                                      1.4830249169725718e-01
10                                     1.4932317380166560e-01
11                                     1.3628612856863320e-01
12                                    -4.0455171166867743e-01
13                                     2.9504466145858710e-01
14                                     2.9960981013390309e-01
15                                     1.9299639204520846e-01
16                                    -1.2353423858857315e-01
17                                     5.0707564799371951e-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 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                                     -1.2256266564361429e-01
1                                     -8.3398512419669224e-02
2                                     -1.4993223517072352e-01
3                                     -9.1930251258169449e-02
4                                     -1.2308432741912334e-01
5                                     -1.1438772920550377e-01
6                                      1.5468880068288626e-01
7                                      1.5417532512377263e-01
8                                      1.5952248135051750e-01
9                                      1.5798969759764481e-01
10                                     1.5438680098030988e-01
11                                    -1.8492218609388900e-01
12                                     6.5370540342275518e-02
13                                     1.9988735364182275e-01
14                                     2.0742980196892957e-01
15                                     1.7396338041753601e-01
16                                     1.5306983154611542e-03
17                                     4.4127302678924707e-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 55
   &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                                      1.4263090783333976e+00
1                                      1.3812905806132540e+00
2                                      9.7147319273703681e-01
3                                      1.3415680575223647e+00
4                                      9.6841463295216113e-01
5                                      1.2932696278765772e+00
6                                      1.0119732933109185e+00
7                                      1.4466254715181388e+00
8                                      9.6642271223609566e-01
9                                      1.3797947179533852e+00
10                                     9.6871503789108915e-01
11                                     9.6526140885509493e-01
12                                     1.0354626904318374e+00
13                                     9.7944836890499265e-01
14                                     2.1105433007438429e-01
15                                     5.2644685512677947e-01
16                                     8.9392355545930879e-01
17                                     8.9371052968197628e-01
18                                     2.8655580675681525e-01
19                                     6.9365290062720431e-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                                      6.1141218440165499e+00
1                                      6.1960212387765123e+00
2                                      5.8670222313607461e+00
3                                      6.2127415478392454e+00
4                                      6.1406259810805697e+00
5                                      6.1214492859315115e+00
6                                      8.4987865397901641e-01
7                                      8.4821838442581998e-01
8                                      8.5047318803204219e-01
9                                      8.5169750830274349e-01
10                                     8.5067682619833462e-01
11                                     5.8637138714313668e+00
12                                     7.4045517116686774e+00
13                                     7.0495533854141312e-01
14                                     7.0039018986609713e-01
15                                     8.0700360795479154e-01
16                                     1.1235342385885727e+00
17                                     2.8492924352006295e+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                                     -1.1412184401654990e-01
1                                     -1.9602123877651234e-01
2                                      1.3297776863925392e-01
3                                     -2.1274154783924537e-01
4                                     -1.4062598108056967e-01
5                                     -1.2144928593151150e-01
6                                      1.5012134602098359e-01
7                                      1.5178161557418002e-01
8                                      1.4952681196795781e-01
9                                      1.4830249169725651e-01
10                                     1.4932317380166538e-01
11                                     1.3628612856863320e-01
12                                    -4.0455171166867743e-01
13                                     2.9504466145858688e-01
14                                     2.9960981013390287e-01
15                                     1.9299639204520846e-01
16                                    -1.2353423858857271e-01
17                                     5.0707564799370530e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721046349510200e+00
1                                      3.9542105169170343e+00
2                                      3.6260973376057226e+00
3                                      3.9267414816954469e+00
4                                      3.9156984244879496e+00
5                                      3.8877952883161813e+00
6                                      9.6398279796742015e-01
7                                      9.6281239440205557e-01
8                                      9.6743732240801339e-01
9                                      9.7441942065357423e-01
10                                     9.6571557926110319e-01
11                                     3.8075455370971802e+00
12                                     3.2388691776612664e+00
13                                     9.2593530440729443e-01
14                                     9.1992223232780468e-01
15                                     9.7473159914852303e-01
16                                     1.0105731734814585e+00
17                                     1.6225238874552375e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721046349509072e+00
1                                      3.9542105169172288e+00
2                                      3.6260973376059615e+00
3                                      3.9267414816957116e+00
4                                      3.9156984244878634e+00
5                                      3.8877952883160294e+00
6                                      9.6398279796738962e-01
7                                      9.6281239440203326e-01
8                                      9.6743732240805158e-01
9                                      9.7441942065357978e-01
10                                     9.6571557926107521e-01
11                                     3.8075455370973419e+00
12                                     3.2388691776613587e+00
13                                     9.2593530440729421e-01
14                                     9.1992223232779957e-01
15                                     9.7473159914853902e-01
16                                     1.0105731734814851e+00
17                                     1.6225238874552517e+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                                     -1.9670875153041864e+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"]      -1.9670875153041864e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845989434254733e+01
   &eCorr [&Type "Double"]      -3.8573585731072226e+00
   &eXC [&Type "Double"]      -9.2703348007361953e+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"]      -9.6391510999999999e-02
   &NPoints [&Type "Integer"] 1625
   &SurfaceArea [&Type "Double"]       6.1452152014299998e+02
$End
$SCF_Timings
   &GeometryIndex 55
   &TOTAL [&Type "Double"]       5.1284939999999999e+00
   &PREP [&Type "Double"]       1.3638570000000001e+00
   &FOCK [&Type "Double"]       4.0074509999999997e+00
   &DENS [&Type "Double"]       3.8233000000000850e-02
   &ETOT [&Type "Double"]       2.2863999999999773e-02
   &POP [&Type "Double"]       1.3608799999999999e-01
   &TRAFO [&Type "Double"]       3.6481999999999459e-02
   &DIIS [&Type "Double"]       4.4048999999999783e-02
   &SOSCF [&Type "Double"]       1.1302600000000007e-01
   &XC [&Type "Double"]       6.3029600000000041e-01
   &FOCKSTART [&Type "Double"]       1.7076000000000757e-02
   &SOLV [&Type "Double"]       3.2732799999999962e-01
   &SOLV_INIT [&Type "Double"]       9.3410000000000215e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       3.2601000000005875e-02
   &INT_DENS [&Type "Double"]       3.3153000000000876e-02
   &INT_DENSIO [&Type "Double"]       6.5230949899999996e+02
   &INT_FUNC [&Type "Double"]       3.0300000000020866e-03
   &INT_POT [&Type "Double"]       3.5724999999998897e-02
   &INT_POTIO [&Type "Double"]       1.2749999999952522e-03
   &INT_SUM [&Type "Double"]       3.5499999999943910e-04
   &SPLITRIJ [&Type "Double"]       2.4953000000000047e-01
   &COSX [&Type "Double"]       3.4013849999999999e+00
$End
$VdW_Correction
   &GeometryIndex 55
   &vdW [&Type "Double"]      -3.5801180605070808e-02
$End
$Single_Point_Data
   &GeometryIndex 55
   &FinalEnergy [&Type "Double"]      -1.9671233164847915e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 55
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7079583176994286e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0197438118241188e+01
1                                      1.6815925882761789e+00
2                                     -6.1427239188375289e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7886540163498520e+01
1                                     -5.2804527978671789e-01
2                                      6.9564299469830715e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3108979547426678e+00
1                                      1.1535473084894610e+00
2                                      8.1370602814554260e-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 56
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.598812507584    3.496454734034    3.073916703321
              C     -3.449388611961    4.935428926058    2.644819141272
              C     -1.181023734232    4.328879250745    3.851929850314
              C     -1.082674717843    2.242699459998    5.468385762278
              C     -3.234728598503    0.807010626526    5.891053603762
              C     -5.496329106745    1.431164096022    4.698514449293
              H     -7.352733190399    3.987980462746    2.144621649418
              H     -7.171494251449    0.306398755787    5.032085915115
              H     -3.522861306828    6.542042640337    1.378962617204
              H      0.668630008846    1.704922794771    6.382091763536
              H     -3.147806959777   -0.805233700230    7.145782472827
              C      1.020015267114    5.970282912130    3.403926882586
              N      2.843803605061    6.260355145335    5.303415050666
              H      2.646290535090    5.246373659073    6.908775287726
              H      3.569662568782    8.008825943010    5.555028060882
              H      0.636098026612    7.687233084695    2.367060002841
              H      1.928929402772    4.558840881805    0.262191083805
              Cu     4.156317532603    4.409162925171    2.022428341475
$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                                     -1.1414303363340217e-01
1                                     -1.9674088881141572e-01
2                                      1.3368861343471838e-01
3                                     -2.1307986077980434e-01
4                                     -1.4059304202586453e-01
5                                     -1.2211335243695665e-01
6                                      1.4997057701225347e-01
7                                      1.5156850118209930e-01
8                                      1.4928276243503635e-01
9                                      1.4811093934441355e-01
10                                     1.4917151272854279e-01
11                                     1.3193440897952780e-01
12                                    -4.0666212618149444e-01
13                                     2.9480502768481021e-01
14                                     2.9925871501912238e-01
15                                     1.9335505790359186e-01
16                                    -1.1957940190750027e-01
17                                     5.1176559005242339e-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                                     -1.2280974080004192e-01
1                                     -8.3915193958461032e-02
2                                     -1.5027206678959359e-01
3                                     -9.2378191567454415e-02
4                                     -1.2335929437773441e-01
5                                     -1.1497560775290516e-01
6                                      1.5461211712211609e-01
7                                      1.5407180268656651e-01
8                                      1.5942551250253789e-01
9                                      1.5791986284075121e-01
10                                     1.5431222899662378e-01
11                                    -1.8728379045076515e-01
12                                     6.3452899123463524e-02
13                                     1.9957816470582279e-01
14                                     2.0706157451094354e-01
15                                     1.7376392170971833e-01
16                                     7.2877951675670571e-03
17                                     4.4350800633091580e-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"] 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
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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
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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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2                                      9.7151301316579342e-01
3                                      1.3422412320991781e+00
4                                      9.6853807563239402e-01
5                                      1.2940938233605359e+00
6                                      1.0094231781030423e+00
7                                      1.4461940248001870e+00
8                                      9.6656542256515143e-01
9                                      1.3802567786961926e+00
10                                     9.6875608233159727e-01
11                                     9.6534726991147024e-01
12                                     1.0327596001474049e+00
13                                     9.8013692036463251e-01
14                                     2.1932175476923282e-01
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16                                     8.9419331199816676e-01
17                                     8.9400678459234639e-01
18                                     2.8545222553907657e-01
19                                     6.8718519270735468e-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                                      6.1141430336333995e+00
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3                                      6.2130798607798114e+00
4                                      6.1405930420258672e+00
5                                      6.1221133524369593e+00
6                                      8.5002942298774642e-01
7                                      8.4843149881790036e-01
8                                      8.5071723756496354e-01
9                                      8.5188906065558689e-01
10                                     8.5082848727145732e-01
11                                     5.8680655910204784e+00
12                                     7.4066621261814971e+00
13                                     7.0519497231518957e-01
14                                     7.0074128498087740e-01
15                                     8.0664494209640747e-01
16                                     1.1195794019075000e+00
17                                     2.8488234409947587e+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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2                                      1.3368861343472105e-01
3                                     -2.1307986077981145e-01
4                                     -1.4059304202586720e-01
5                                     -1.2211335243695931e-01
6                                      1.4997057701225358e-01
7                                      1.5156850118209964e-01
8                                      1.4928276243503646e-01
9                                      1.4811093934441311e-01
10                                     1.4917151272854268e-01
11                                     1.3193440897952158e-01
12                                    -4.0666212618149711e-01
13                                     2.9480502768481043e-01
14                                     2.9925871501912260e-01
15                                     1.9335505790359253e-01
16                                    -1.1957940190750005e-01
17                                     5.1176559005241273e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8720818071008907e+00
1                                      3.9549563453339580e+00
2                                      3.6229444746373343e+00
3                                      3.9267874019346873e+00
4                                      3.9155611745191230e+00
5                                      3.8879125434269586e+00
6                                      9.6399535703653538e-01
7                                      9.6286771839968321e-01
8                                      9.6746094676794225e-01
9                                      9.7452227622407761e-01
10                                     9.6573470504371506e-01
11                                     3.8121647642537964e+00
12                                     3.2350880939900062e+00
13                                     9.2607987734436370e-01
14                                     9.2008193093271506e-01
15                                     9.7463963195447212e-01
16                                     1.0113171740517752e+00
17                                     1.6145379595119920e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8720818071008249e+00
1                                      3.9549563453340211e+00
2                                      3.6229444746372490e+00
3                                      3.9267874019347850e+00
4                                      3.9155611745192882e+00
5                                      3.8879125434269879e+00
6                                      9.6399535703650985e-01
7                                      9.6286771839969421e-01
8                                      9.6746094676795735e-01
9                                      9.7452227622404930e-01
10                                     9.6573470504373637e-01
11                                     3.8121647642536427e+00
12                                     3.2350880939898943e+00
13                                     9.2607987734436403e-01
14                                     9.2008193093271984e-01
15                                     9.7463963195446657e-01
16                                     1.0113171740518010e+00
17                                     1.6145379595118285e+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
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   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670870866006637e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
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   &eExchange [&Type "Double"]      -8.8847602940598051e+01
   &eCorr [&Type "Double"]      -3.8575508655907074e+00
   &eXC [&Type "Double"]      -9.2705153806188761e+01
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$End
$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"]      -9.6381869999999994e-02
   &NPoints [&Type "Integer"] 1624
   &SurfaceArea [&Type "Double"]       6.1407139462500004e+02
$End
$SCF_Timings
   &GeometryIndex 56
   &TOTAL [&Type "Double"]       1.0024737999999999e+01
   &PREP [&Type "Double"]       1.0211740000000000e+00
   &FOCK [&Type "Double"]       8.6302249999999994e+00
   &DENS [&Type "Double"]       9.5782999999997287e-02
   &ETOT [&Type "Double"]       6.2517999999998519e-02
   &POP [&Type "Double"]       1.8474900000000005e-01
   &TRAFO [&Type "Double"]       3.9069999999998828e-02
   &DIIS [&Type "Double"]       5.3990000000000204e-02
   &SOSCF [&Type "Double"]       3.6314100000000193e-01
   &XC [&Type "Double"]       1.7043350000000019e+00
   &FOCKSTART [&Type "Double"]       2.5835000000000941e-02
   &SOLV [&Type "Double"]       8.5643100000000039e-01
   &SOLV_INIT [&Type "Double"]       9.6535000000000037e-02
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.2114899999998174e-01
   &INT_DENS [&Type "Double"]       1.0566200000002146e-01
   &INT_DENSIO [&Type "Double"]       2.6446743479999996e+03
   &INT_FUNC [&Type "Double"]       1.0609000000016744e-02
   &INT_POT [&Type "Double"]       1.0179500000000696e-01
   &INT_POTIO [&Type "Double"]       3.8899999999923995e-03
   &INT_SUM [&Type "Double"]       1.0659999999989012e-03
   &SPLITRIJ [&Type "Double"]       5.5861100000000019e-01
   &COSX [&Type "Double"]       5.7540270000000016e+00
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$VdW_Correction
   &GeometryIndex 56
   &vdW [&Type "Double"]      -3.5820116448922468e-02
$End
$Single_Point_Data
   &GeometryIndex 56
   &FinalEnergy [&Type "Double"]      -1.9671229067171128e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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6                                      3.3250328303306102e-04
7                                      3.8417461512286878e-05
8                                     -3.8007246546815590e-04
9                                     -2.0881493895279484e-05
10                                    -9.6409079044655632e-05
11                                     6.3923476959973596e-05
12                                     9.1428945007937632e-05
13                                     4.0470351084728154e-05
14                                     6.8244353639621431e-05
15                                    -2.1689576853865323e-05
16                                     5.3218703836220918e-05
17                                    -2.1656666232057110e-05
18                                     1.0139709174802696e-05
19                                     7.5700761928799103e-06
20                                    -2.9988947420431114e-06
21                                    -6.4463546242947856e-06
22                                     2.0352660609027941e-05
23                                     1.1014568688488045e-05
24                                     9.4890560402149796e-06
25                                    -2.5426488459595901e-05
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27                                    -1.2347292768872333e-05
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29                                     5.5817222021928509e-06
30                                    -6.4844152836228273e-06
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32                                     2.5318111330381739e-05
33                                     2.2539460516425758e-03
34                                    -3.6506653910263216e-03
35                                    -7.0029722520527507e-03
36                                     1.3719314396740774e-04
37                                     6.6641325742419354e-05
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42                                     1.5857494741888719e-04
43                                     7.0668751616555366e-06
44                                    -1.9520848866548697e-05
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51                                    -1.4433683813701479e-03
52                                     4.6402481178364139e-04
53                                    -4.1870949499022867e-05
   &Method [&Type "String"] "SCF"
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              C     -1.181140024062    4.329105754404    3.851013562076
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              N      2.841767497648    6.259974726491    5.302512556262
              H      2.640954613952    5.246297123535    6.907451450898
              H      3.565196739459    8.009091460526    5.555421444914
              H      0.637540451554    7.688408117260    2.367127714372
              H      1.935065703102    4.554878728069    0.261967759812
              Cu     4.161619814878    4.408836503539    2.024413453082
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$DFT_Energy
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$VdW_Correction
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              H      1.943533658435    4.548927879105    0.262556429365
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$SCF_Energy
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                                                         0

0                                     -1.9670871096634373e+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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$End
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15                                     3.5800475286909333e-06
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$SCF_Energy
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                                                         0

0                                     -1.9670871280867254e+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                                     -1.9670871245395676e+03
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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40                                    -9.8161130974002623e-06
41                                    -2.7386827064568590e-05
42                                     3.4459560525819150e-06
43                                    -1.0357660630048586e-05
44                                    -4.8862321885745699e-05
45                                    -1.1312479184511317e-04
46                                     6.6890772118636068e-05
47                                     1.3716063465708892e-04
48                                    -1.8023307825112056e-03
49                                     2.9268411292326232e-03
50                                     6.6701465710818676e-03
51                                    -3.3220853833638162e-04
52                                     1.1383956747702309e-04
53                                     3.2779123988271180e-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 61
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.602494164831    3.500398037919    3.080452521993
              C     -3.453034851466    4.938780885854    2.648432209978
              C     -1.182164931812    4.328620634388    3.848558216248
              C     -1.081468716242    2.240085498433    5.461533667442
              C     -3.233498854957    0.805154546312    5.887496258021
              C     -5.497585671110    1.432488343292    4.701455727039
              H     -7.358310054209    3.994604506364    2.156136343496
              H     -7.172642489854    0.308192731775    5.037189129592
              H     -3.528762150255    6.547601264484    1.385480838952
              H      0.671961603770    1.699675665570    6.369636877445
              H     -3.144416333763   -0.809134043253    7.139466308085
              C      1.021352914698    5.967412146854    3.396035833615
              N      2.840759616419    6.261969127867    5.299977128322
              H      2.631375252210    5.253259906375    6.907147344550
              H      3.553426785963    8.015338935749    5.554818792286
              H      0.634048357618    7.685589456359    2.362423121443
              H      1.950774784284    4.545265296249    0.265146176794
              Cu     4.182572865098    4.403519657423    2.033602143022
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 61
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
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                                     -1.1406862223772585e-01
1                                     -1.9693291274564473e-01
2                                      1.2573513531721492e-01
3                                     -2.1196827995476575e-01
4                                     -1.4078729316779004e-01
5                                     -1.2194030234608544e-01
6                                      1.5000759167097399e-01
7                                      1.5160644620145924e-01
8                                      1.4933255560432490e-01
9                                      1.4851930894289389e-01
10                                     1.4918827618826058e-01
11                                     1.4491067277074787e-01
12                                    -4.1000548734745834e-01
13                                     2.9444570831910299e-01
14                                     2.9889090109733252e-01
15                                     1.9385100494235885e-01
16                                    -1.1880300821709477e-01
17                                     5.0801830496263634e-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 61
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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                                     -1.2276271432361074e-01
1                                     -8.3999554024707379e-02
2                                     -1.5045739675744141e-01
3                                     -9.2421174624805147e-02
4                                     -1.2329259746993593e-01
5                                     -1.1487143861332516e-01
6                                      1.5462161297675847e-01
7                                      1.5409966486291693e-01
8                                      1.5940562603177877e-01
9                                      1.5799851262411413e-01
10                                     1.5432091310897589e-01
11                                    -1.8473512500333023e-01
12                                     6.2451367980174588e-02
13                                     1.9945861638971973e-01
14                                     2.0690511678787771e-01
15                                     1.7347932189530002e-01
16                                     8.1888201646722614e-03
17                                     4.4161042799565209e-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 61
   &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                                      1.4259617040231038e+00
1                                      1.3816437960364014e+00
2                                      9.7145713784397514e-01
3                                      1.3429198394521609e+00
4                                      9.6839852743036570e-01
5                                      1.2941105312218939e+00
6                                      1.0138058059051347e+00
7                                      1.4466361558812604e+00
8                                      9.6632804044263987e-01
9                                      1.3799823855899864e+00
10                                     9.6877628798043414e-01
11                                     9.6537491778610418e-01
12                                     1.0292117961120235e+00
13                                     9.7968332943514580e-01
14                                     2.1601820901485136e-01
15                                     5.1699220197851292e-01
16                                     8.9446036184326183e-01
17                                     8.9418746819691364e-01
18                                     2.8750497502426853e-01
19                                     6.8493980017261635e-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                                      6.1140686222377241e+00
1                                      6.1969329127456527e+00
2                                      5.8742648646827877e+00
3                                      6.2119682799547640e+00
4                                      6.1407872931677883e+00
5                                      6.1219403023460837e+00
6                                      8.4999240832902556e-01
7                                      8.4839355379854020e-01
8                                      8.5066744439567488e-01
9                                      8.5148069105710622e-01
10                                     8.5081172381173953e-01
11                                     5.8550893272292504e+00
12                                     7.4100054873474646e+00
13                                     7.0555429168089701e-01
14                                     7.0110909890266737e-01
15                                     8.0614899505764082e-01
16                                     1.1188030082170948e+00
17                                     2.8491981695037392e+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                                     -1.1406862223772407e-01
1                                     -1.9693291274565272e-01
2                                      1.2573513531721225e-01
3                                     -2.1196827995476397e-01
4                                     -1.4078729316778826e-01
5                                     -1.2194030234608366e-01
6                                      1.5000759167097444e-01
7                                      1.5160644620145980e-01
8                                      1.4933255560432512e-01
9                                      1.4851930894289378e-01
10                                     1.4918827618826047e-01
11                                     1.4491067277074965e-01
12                                    -4.1000548734746456e-01
13                                     2.9444570831910299e-01
14                                     2.9889090109733263e-01
15                                     1.9385100494235918e-01
16                                    -1.1880300821709477e-01
17                                     5.0801830496260791e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8719295049640428e+00
1                                      3.9547310824962221e+00
2                                      3.6389511407132975e+00
3                                      3.9250162998047111e+00
4                                      3.9158765711147483e+00
5                                      3.8878945385642814e+00
6                                      9.6399696249507771e-01
7                                      9.6286475436474106e-01
8                                      9.6751428923022298e-01
9                                      9.7447661992876333e-01
10                                     9.6574913732365286e-01
11                                     3.7966202701324043e+00
12                                     3.2346237233972879e+00
13                                     9.2633607095188797e-01
14                                     9.2037978497152073e-01
15                                     9.7301026011743486e-01
16                                     1.0110967953852414e+00
17                                     1.6072348538914412e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8719295049638385e+00
1                                      3.9547310824959085e+00
2                                      3.6389511407130097e+00
3                                      3.9250162998045175e+00
4                                      3.9158765711147616e+00
5                                      3.8878945385640780e+00
6                                      9.6399696249504663e-01
7                                      9.6286475436467356e-01
8                                      9.6751428923016303e-01
9                                      9.7447661992874002e-01
10                                     9.6574913732365064e-01
11                                     3.7966202701323493e+00
12                                     3.2346237233973163e+00
13                                     9.2633607095188764e-01
14                                     9.2037978497152673e-01
15                                     9.7301026011741287e-01
16                                     1.0110967953852392e+00
17                                     1.6072348538914056e+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 61
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670871333299490e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 61
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670871333299490e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8846750110874211e+01
   &eCorr [&Type "Double"]      -3.8573747090400161e+00
   &eXC [&Type "Double"]      -9.2704124819914227e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 61
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.6256722000000003e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1429529742700004e+02
$End
$SCF_Timings
   &GeometryIndex 61
   &TOTAL [&Type "Double"]       7.6700799999999987e+00
   &PREP [&Type "Double"]       1.0341250000000000e+00
   &FOCK [&Type "Double"]       5.7566790000000001e+00
   &DENS [&Type "Double"]       7.1458999999999939e-02
   &ETOT [&Type "Double"]       4.0682999999998692e-02
   &POP [&Type "Double"]       2.0151300000000028e-01
   &TRAFO [&Type "Double"]       3.9944000000000202e-02
   &DIIS [&Type "Double"]       4.7616999999999798e-02
   &SOSCF [&Type "Double"]       2.4286699999999994e-01
   &XC [&Type "Double"]       1.0825729999999989e+00
   &FOCKSTART [&Type "Double"]       2.1233999999999309e-02
   &SOLV [&Type "Double"]       5.5929699999999882e-01
   &SOLV_INIT [&Type "Double"]       1.0203299999999993e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       7.0228999999998765e-02
   &INT_DENS [&Type "Double"]       6.4354000000001799e-02
   &INT_DENSIO [&Type "Double"]       1.3757982999999999e+03
   &INT_FUNC [&Type "Double"]       6.5219999999965861e-03
   &INT_POT [&Type "Double"]       6.1748000000005243e-02
   &INT_POTIO [&Type "Double"]       2.7840000000050047e-03
   &INT_SUM [&Type "Double"]       5.8100000000038676e-04
   &SPLITRIJ [&Type "Double"]       3.7661600000000073e-01
   &COSX [&Type "Double"]       4.8152059999999999e+00
$End
$VdW_Correction
   &GeometryIndex 61
   &vdW [&Type "Double"]      -3.5795333937840949e-02
$End
$Single_Point_Data
   &GeometryIndex 61
   &FinalEnergy [&Type "Double"]      -1.9671229286638868e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 61
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.7025550468860011e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0293288554480888e+01
1                                      1.6465888777830926e+00
2                                     -6.1514941300966193e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.7975016113625493e+01
1                                     -4.9654000286690714e-01
2                                      6.9304705461217644e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3182724408553952e+00
1                                      1.1500488749161855e+00
2                                      7.7897641602514511e-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 62
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.601336840902    3.499554397317    3.078401799063
              C     -3.451524191317    4.937190580115    2.645653516413
              C     -1.180876827177    4.327259335477    3.846317492981
              C     -1.080774101804    2.239712022678    5.460609378206
              C     -3.233156261244    0.805524367290    5.887297451857
              C     -5.497011908657    1.432624611828    4.700692522471
              H     -7.356973584622    3.993582409783    2.153649902894
              H     -7.172345162122    0.308911284414    5.036996662385
              H     -3.526799565922    6.545250208261    1.381705959858
              H      0.672463985197    1.699480716379    6.369190006080
              H     -3.144530236863   -0.808003868196    7.140280383021
              C      1.023029339657    5.965303439081    3.392979290959
              N      2.843803111780    6.261051022657    5.298883737084
              H      2.635034488419    5.253579811428    6.906911186019
              H      3.557228663187    8.014268489639    5.552652719612
              H      0.636343146212    7.682996980241    2.358330702549
              H      1.930375952361    4.558879825055    0.291421261618
              Cu     4.178943955377    4.401656964567    2.033014665251
$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                                     -1.1416991547896771e-01
1                                     -1.9757203827326819e-01
2                                      1.2625319510765820e-01
3                                     -2.1220667884547684e-01
4                                     -1.4080605888953723e-01
5                                     -1.2244218635505622e-01
6                                      1.4983121211673489e-01
7                                      1.5140182348170683e-01
8                                      1.4909172382202285e-01
9                                      1.4832465878606849e-01
10                                     1.4901175233700981e-01
11                                     1.4036858057674806e-01
12                                    -4.1217058093016945e-01
13                                     2.9421535236538710e-01
14                                     2.9854803335198121e-01
15                                     1.9424521693898500e-01
16                                    -1.1478046394866492e-01
17                                     5.1285637383711347e-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
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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                                     -1.2299658565187155e-01
1                                     -8.4492899051209491e-02
2                                     -1.5079501908537818e-01
3                                     -9.2880694568542310e-02
4                                     -1.2355249705104310e-01
5                                     -1.1543672381764392e-01
6                                      1.5454203132653188e-01
7                                      1.5399375582896035e-01
8                                      1.5930561691924727e-01
9                                      1.5792917204436629e-01
10                                     1.5424484940941585e-01
11                                    -1.8727608247275107e-01
12                                     6.0496907913088371e-02
13                                     1.9915456606418769e-01
14                                     2.0654119876895360e-01
15                                     1.7329475938616912e-01
16                                     1.4051503231848561e-02
17                                     4.4387614080590865e-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"] 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                                      1.4260039284914297e+00
1                                      1.3817460410113811e+00
2                                      9.7153932252045860e-01
3                                      1.3436081984070189e+00
4                                      9.6849085935835322e-01
5                                      1.2948435975204649e+00
6                                      1.0114164956524809e+00
7                                      1.4460995888182342e+00
8                                      9.6650853586220553e-01
9                                      1.3804132274071299e+00
10                                     9.6887705636927357e-01
11                                     9.6542368338816775e-01
12                                     1.0265185718003433e+00
13                                     9.8033425880880865e-01
14                                     2.2457449380765293e-01
15                                     5.1807053733354558e-01
16                                     8.9472145535943493e-01
17                                     8.9446755489736263e-01
18                                     2.8635025552302495e-01
19                                     6.7817270325471868e-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                                      6.1141699154789713e+00
1                                      6.1975720382732646e+00
2                                      5.8737468048923418e+00
3                                      6.2122066788454804e+00
4                                      6.1408060588895363e+00
5                                      6.1224421863550562e+00
6                                      8.5016878788326489e-01
7                                      8.4859817651829306e-01
8                                      8.5090827617797737e-01
9                                      8.5167534121393140e-01
10                                     8.5098824766298975e-01
11                                     5.8596314194232511e+00
12                                     7.4121705809301730e+00
13                                     7.0578464763461302e-01
14                                     7.0145196664801901e-01
15                                     8.0575478306101511e-01
16                                     1.1147804639486647e+00
17                                     2.8487143626162890e+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                                     -1.1416991547897126e-01
1                                     -1.9757203827326464e-01
2                                      1.2625319510765820e-01
3                                     -2.1220667884548039e-01
4                                     -1.4080605888953635e-01
5                                     -1.2244218635505622e-01
6                                      1.4983121211673511e-01
7                                      1.5140182348170694e-01
8                                      1.4909172382202263e-01
9                                      1.4832465878606860e-01
10                                     1.4901175233701025e-01
11                                     1.4036858057674895e-01
12                                    -4.1217058093017300e-01
13                                     2.9421535236538698e-01
14                                     2.9854803335198099e-01
15                                     1.9424521693898489e-01
16                                    -1.1478046394866470e-01
17                                     5.1285637383710991e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8720520011335129e+00
1                                      3.9554708975721464e+00
2                                      3.6361209959054097e+00
3                                      3.9247676581337458e+00
4                                      3.9157286027523837e+00
5                                      3.8879192635316704e+00
6                                      9.6402263811251998e-01
7                                      9.6291053414677774e-01
8                                      9.6754364647031688e-01
9                                      9.7457239417129227e-01
10                                     9.6578099211056334e-01
11                                     3.8014832253221567e+00
12                                     3.2307100037337655e+00
13                                     9.2646978993146600e-01
14                                     9.2052978347383219e-01
15                                     9.7288779000588443e-01
16                                     1.0118324035681598e+00
17                                     1.5986907922600082e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8720520011335013e+00
1                                      3.9554708975721473e+00
2                                      3.6361209959050971e+00
3                                      3.9247676581336863e+00
4                                      3.9157286027523339e+00
5                                      3.8879192635316482e+00
6                                      9.6402263811250255e-01
7                                      9.6291053414677452e-01
8                                      9.6754364647034485e-01
9                                      9.7457239417130870e-01
10                                     9.6578099211056867e-01
11                                     3.8014832253221753e+00
12                                     3.2307100037336642e+00
13                                     9.2646978993144713e-01
14                                     9.2052978347380932e-01
15                                     9.7288779000588554e-01
16                                     1.0118324035681368e+00
17                                     1.5986907922600508e+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                                     -1.9670868327355352e+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"]      -1.9670868327355352e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848276735516350e+01
   &eCorr [&Type "Double"]      -3.8575672374429457e+00
   &eXC [&Type "Double"]      -9.2705843972959300e+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"]      -9.6247879999999994e-02
   &NPoints [&Type "Integer"] 1629
   &SurfaceArea [&Type "Double"]       6.1386125939500005e+02
$End
$SCF_Timings
   &GeometryIndex 62
   &TOTAL [&Type "Double"]       8.6800179999999987e+00
   &PREP [&Type "Double"]       1.4939730000000000e+00
   &FOCK [&Type "Double"]       7.3395700000000010e+00
   &DENS [&Type "Double"]       8.0127000000000947e-02
   &ETOT [&Type "Double"]       4.7608999999998236e-02
   &POP [&Type "Double"]       2.0987700000000054e-01
   &TRAFO [&Type "Double"]       4.0959000000000856e-02
   &DIIS [&Type "Double"]       5.0012000000000167e-02
   &SOSCF [&Type "Double"]       2.8789899999999946e-01
   &XC [&Type "Double"]       1.4093360000000006e+00
   &FOCKSTART [&Type "Double"]       2.2906999999999123e-02
   &SOLV [&Type "Double"]       6.9882500000000114e-01
   &SOLV_INIT [&Type "Double"]       1.0496899999999987e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.7144000000007225e-02
   &INT_DENS [&Type "Double"]       9.1682999999993076e-02
   &INT_DENSIO [&Type "Double"]       2.0503622019999998e+03
   &INT_FUNC [&Type "Double"]       8.1909999999956185e-03
   &INT_POT [&Type "Double"]       1.0174499999998599e-01
   &INT_POTIO [&Type "Double"]       3.1010000000089022e-03
   &INT_SUM [&Type "Double"]       1.5609999999979252e-03
   &SPLITRIJ [&Type "Double"]       4.8102200000000073e-01
   &COSX [&Type "Double"]       5.1528289999999988e+00
$End
$VdW_Correction
   &GeometryIndex 62
   &vdW [&Type "Double"]      -3.5813996425689353e-02
$End
$Single_Point_Data
   &GeometryIndex 62
   &FinalEnergy [&Type "Double"]      -1.9671226467319609e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 62
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0421940193540126e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.4797503907160966e-05
1                                      4.0729067750132689e-05
2                                      2.7078890472212501e-05
3                                      1.6368287073889728e-05
4                                      3.9115946849549972e-05
5                                     -9.5892392226957547e-05
6                                      3.3832904863050637e-04
7                                      3.2548688504065888e-05
8                                     -3.8325959117948834e-04
9                                     -2.2269306416074154e-05
10                                    -9.5529249721257412e-05
11                                     6.1514528228770818e-05
12                                     9.2314945345073758e-05
13                                     4.0702069270670462e-05
14                                     6.6782416700808501e-05
15                                    -1.7343834523079289e-05
16                                     5.1443186915465611e-05
17                                    -2.2763156221486267e-05
18                                     1.0936843346073442e-05
19                                     5.0158902926663901e-06
20                                    -3.7928195616515831e-06
21                                    -5.4047764036847562e-06
22                                     1.6511673337059237e-05
23                                     8.3248351989660820e-06
24                                     9.4721510085637875e-06
25                                    -2.5180153309290772e-05
26                                    -2.4724627756526153e-05
27                                    -1.3404089296019996e-05
28                                    -1.9869195474655826e-05
29                                     4.7858123614432399e-06
30                                    -4.3508627309964354e-06
31                                     2.8325632303549035e-05
32                                     2.3380962935029358e-05
33                                     2.0439607105771952e-03
34                                    -3.2726111654998412e-03
35                                    -6.0749642914080942e-03
36                                     1.0737083969514965e-04
37                                     7.5167360873529797e-05
38                                     2.1265803205368426e-04
39                                     1.0992951939445099e-04
40                                    -2.7949879395847889e-05
41                                     7.4391423773570095e-05
42                                     1.5884543589351772e-04
43                                     1.0156154652024140e-05
44                                    -1.9862417389135834e-05
45                                     1.2922448779153248e-04
46                                    -2.0726905559878024e-04
47                                    -4.1069818072397444e-04
48                                    -1.4556913399530181e-03
49                                     2.8351689913659935e-03
50                                     6.6047236986926869e-03
51                                    -1.4734904218158219e-03
52                                     4.7352424193738561e-04
53                                    -4.7683100593786743e-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 63
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.602078073930    3.500136954583    3.079825557701
              C     -3.452507796845    4.938120326126    2.646751342731
              C     -1.181021233937    4.327576473694    3.845474350757
              C     -1.080454356860    2.239896657609    5.459373384250
              C     -3.232681138094    0.805349325831    5.886570184183
              C     -5.497078375254    1.432674703461    4.701366008258
              H     -7.358254501371    3.994687160837    2.156330132201
              H     -7.172323601019    0.309030764093    5.038389374784
              H     -3.528532578459    6.546765465107    1.383564510612
              H      0.673211595420    1.699553163991    6.367075000738
              H     -3.143465080872   -0.808486675600    7.139142384101
              C      1.024287841468    5.964634726980    3.389859299339
              N      2.841843933754    6.260662516322    5.297934648072
              H      2.629759275728    5.253491247686    6.905515677823
              H      3.552817514768    8.014514559838    5.552987439492
              H      0.637755428580    7.684292331240    2.358492098139
              H      1.936346555937    4.554570579929    0.291337832627
              Cu     4.184268552548    4.401352316287    2.034999412515
$End
$SCF_Energy
   &GeometryIndex 63
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670868361343373e+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"]      -1.9670868361343373e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848324514617161e+01
   &eCorr [&Type "Double"]      -3.8575568992935731e+00
   &eXC [&Type "Double"]      -9.2705881413910731e+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"]      -9.6250296999999999e-02
   &NPoints [&Type "Integer"] 1632
   &SurfaceArea [&Type "Double"]       6.1386306901099999e+02
$End
$SCF_Timings
   &GeometryIndex 63
   &TOTAL [&Type "Double"]       8.2159380000000013e+00
   &PREP [&Type "Double"]       1.0097480000000001e+00
   &FOCK [&Type "Double"]       7.0258969999999996e+00
   &DENS [&Type "Double"]       7.0702000000001597e-02
   &ETOT [&Type "Double"]       4.6130000000001115e-02
   &TRAFO [&Type "Double"]       3.4046000000000021e-02
   &DIIS [&Type "Double"]       4.4170999999999960e-02
   &SOSCF [&Type "Double"]       2.5163899999999861e-01
   &XC [&Type "Double"]       1.2837739999999997e+00
   &FOCKSTART [&Type "Double"]       2.2670000000001078e-02
   &SOLV [&Type "Double"]       5.8666400000000007e-01
   &SOLV_INIT [&Type "Double"]       1.0857799999999995e-01
   &INT_BF [&Type "Double"]       6.7942999999990983e-02
   &INT_DENS [&Type "Double"]       7.1661000000003972e-02
   &INT_DENSIO [&Type "Double"]       1.7691597389999999e+03
   &INT_FUNC [&Type "Double"]       6.0700000000086796e-03
   &INT_POT [&Type "Double"]       6.8086000000006308e-02
   &INT_POTIO [&Type "Double"]       2.8749999999932996e-03
   &INT_SUM [&Type "Double"]       1.0919999999994268e-03
   &SPLITRIJ [&Type "Double"]       4.6692499999999937e-01
   &COSX [&Type "Double"]       5.0444050000000002e+00
$End
$VdW_Correction
   &GeometryIndex 63
   &vdW [&Type "Double"]      -3.5809784056936286e-02
$End
$Single_Point_Data
   &GeometryIndex 63
   &FinalEnergy [&Type "Double"]      -1.9671226459183943e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 63
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0377340711580781e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      7.6167397821986105e-07
1                                      1.6121618679595971e-06
2                                     -9.4738213412463130e-06
3                                     -2.2447744089220886e-05
4                                      3.3915744683547564e-05
5                                     -2.7450890097930234e-05
6                                      2.3118515462658255e-04
7                                     -3.8330437153262781e-05
8                                     -1.3742580390914411e-04
9                                     -2.2545724907973013e-05
10                                    -2.9505008798676559e-05
11                                     6.3080845691940494e-05
12                                     2.3599083410275718e-05
13                                     1.0670502418197165e-05
14                                     1.9471280644820389e-05
15                                    -6.2829926997591784e-06
16                                     2.7606939551396705e-05
17                                     4.3634756251061864e-06
18                                     2.2375250576581445e-06
19                                     4.9622809400775685e-06
20                                    -3.1181880697272514e-06
21                                    -1.1139371951726949e-05
22                                     2.2315763729647306e-05
23                                     2.0708827061756916e-05
24                                     9.3836951504791327e-06
25                                    -1.1886594882442962e-05
26                                    -1.9736159085184386e-05
27                                    -9.9493822866943615e-06
28                                     6.1782479672443610e-06
29                                     9.5757001883835127e-06
30                                    -1.3585676892636729e-05
31                                     2.1121507038503336e-05
32                                     2.3299532311510417e-05
33                                     2.3984830188302896e-03
34                                    -3.1297442957581661e-03
35                                    -6.2101957179645064e-03
36                                    -1.5333083517868687e-04
37                                     3.1937068928919704e-05
38                                     8.6782408321821759e-05
39                                     6.6128535263171637e-05
40                                    -3.2631611259579391e-06
41                                    -1.0711370964697762e-05
42                                     8.1670436791846530e-05
43                                    -3.5415938728517891e-05
44                                    -6.3872183763925139e-05
45                                     1.4594710605917935e-04
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                                                         0

0                                     -1.9670868518364609e+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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10                                     4.7001482654853875e-05
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              H      0.637535539870    7.684187404512    2.356504726206
              H      1.949240403749    4.545920489270    0.292663108860
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$SCF_Energy
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0                                     -1.9670868717954063e+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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15                                    -7.7733267984265715e-06
16                                    -1.5219975351242444e-05
17                                     3.4556963293211744e-05
18                                    -8.0624199423108295e-07
19                                     2.0332042470957437e-06
20                                    -6.7162641568988099e-06
21                                    -4.6272301638593477e-06
22                                     1.7068131966551612e-05
23                                     1.3030983384552705e-05
24                                     6.5734423045499799e-06
25                                    -4.4041924772773421e-06
26                                    -1.3849651879425327e-05
27                                    -1.0374188084562294e-05
28                                     3.0478858775074722e-06
29                                     2.3587026496880797e-05
30                                    -8.0627878638417685e-06
31                                     1.9884546886865615e-05
32                                     2.4595434071840840e-05
33                                     2.2445219442692897e-03
34                                    -2.8632352177076765e-03
35                                    -6.2158305708800718e-03
36                                     5.3825617596606255e-05
37                                     8.1607043059524784e-05
38                                     2.0553328219144169e-04
39                                    -1.9213497106291156e-05
40                                    -9.9512693403810395e-06
41                                    -2.9064331973900929e-05
42                                     8.6378709514181150e-07
43                                    -8.5855271740553586e-06
44                                    -4.9565481621412677e-05
45                                    -1.2048625678206124e-04
46                                     7.4630788546837102e-05
47                                     1.4889838773084860e-04
48                                    -1.5227393639684872e-03
49                                     2.5167582254005216e-03
50                                     5.7201701713967016e-03
51                                    -3.4915648033685730e-04
52                                     1.2112927815458021e-04
53                                     2.4949619061623708e-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 67
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.605238231506    3.503744211457    3.085311592457
              C     -3.455433379173    4.940822920490    2.649538609377
              C     -1.182153014943    4.327097455324    3.842828765098
              C     -1.079534403224    2.236967198295    5.453365290743
              C     -3.231845410720    0.803511350449    5.883438986233
              C     -5.498314717430    1.433986066464    4.703709202698
              H     -7.362860519579    4.000564891563    2.165809595636
              H     -7.173496731785    0.310710469842    5.042228664488
              H     -3.533121896285    6.551249018303    1.388729052745
              H      0.675945572319    1.693960382565    6.356004786999
              H     -3.140931295209   -0.812266279555    7.133390110584
              C      1.024281785525    5.962371469418    3.384769435127
              N      2.840846052948    6.262777422971    5.295155502450
              H      2.619412292656    5.261158851402    6.905162124915
              H      3.540279210937    8.021128372078    5.552078474367
              H      0.634203992103    7.681185698539    2.353169530781
              H      1.953269882803    4.544214660340    0.294983156890
              Cu     4.206584772123    4.395638438067    2.045315756734
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 67
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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                                     -1.1403465073053276e-01
1                                     -1.9797056724732442e-01
2                                      1.1821699055054680e-01
3                                     -2.1106381197343183e-01
4                                     -1.4092750495591844e-01
5                                     -1.2231171227136173e-01
6                                      1.4987682225215826e-01
7                                      1.5145970250650087e-01
8                                      1.4914137162837826e-01
9                                      1.4874538632613932e-01
10                                     1.4904959839393750e-01
11                                     1.5378679799843376e-01
12                                    -4.1575247707222562e-01
13                                     2.9383354768498948e-01
14                                     2.9815506735695951e-01
15                                     1.9478676118054916e-01
16                                    -1.1394000447496189e-01
17                                     5.0894868284746053e-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 67
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2294709505558998e-01
1                                     -8.4585927409434269e-02
2                                     -1.5100339925232742e-01
3                                     -9.2914879798151162e-02
4                                     -1.2348186993242205e-01
5                                     -1.1533144411088347e-01
6                                      1.5455746005953008e-01
7                                      1.5402852071432960e-01
8                                      1.5929031351569745e-01
9                                      1.5801960921075753e-01
10                                     1.5425962586981756e-01
11                                    -1.8452629404849219e-01
12                                     5.9394500492140345e-02
13                                     1.9903412626617178e-01
14                                     2.0637982149348522e-01
15                                     1.7300515361620528e-01
16                                     1.4999380617287117e-02
17                                     4.4182239775218335e-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 67
   &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                                      1.4255508409115083e+00
1                                      1.3820440500128099e+00
2                                      9.7149924182976799e-01
3                                      1.3442462046064387e+00
4                                      9.6839788745752919e-01
5                                      1.2947543845533600e+00
6                                      1.0158549279140665e+00
7                                      1.4465674600581242e+00
8                                      9.6629497434756328e-01
9                                      1.3801975888791482e+00
10                                     9.6885229642572301e-01
11                                     9.6541869636553757e-01
12                                     1.0226130234732989e+00
13                                     9.7979181720642095e-01
14                                     2.2134472752382578e-01
15                                     5.0681060125818100e-01
16                                     8.9499043542950074e-01
17                                     8.9466836661775184e-01
18                                     2.8860357921961771e-01
19                                     6.7562731396219611e-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                                      6.1140346507305372e+00
1                                      6.1979705672473289e+00
2                                      5.8817830094494550e+00
3                                      6.2110638119734327e+00
4                                      6.1409275049559202e+00
5                                      6.1223117122713617e+00
6                                      8.5012317774784119e-01
7                                      8.4854029749349880e-01
8                                      8.5085862837162196e-01
9                                      8.5125461367386013e-01
10                                     8.5095040160606306e-01
11                                     5.8462132020015654e+00
12                                     7.4157524770722159e+00
13                                     7.0616645231501041e-01
14                                     7.0184493264304015e-01
15                                     8.0521323881945084e-01
16                                     1.1139400044749623e+00
17                                     2.8491051317152525e+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                                     -1.1403465073053720e-01
1                                     -1.9797056724732887e-01
2                                      1.1821699055054502e-01
3                                     -2.1106381197343271e-01
4                                     -1.4092750495592021e-01
5                                     -1.2231171227136173e-01
6                                      1.4987682225215881e-01
7                                      1.5145970250650120e-01
8                                      1.4914137162837804e-01
9                                      1.4874538632613987e-01
10                                     1.4904959839393694e-01
11                                     1.5378679799843464e-01
12                                    -4.1575247707221585e-01
13                                     2.9383354768498959e-01
14                                     2.9815506735695985e-01
15                                     1.9478676118054916e-01
16                                    -1.1394000447496233e-01
17                                     5.0894868284747474e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8717991648179622e+00
1                                      3.9552467762733681e+00
2                                      3.6523899659043675e+00
3                                      3.9228586926333708e+00
4                                      3.9160639197101048e+00
5                                      3.8880315455006578e+00
6                                      9.6402030895889679e-01
7                                      9.6290625434435739e-01
8                                      9.6759937073749502e-01
9                                      9.7454086744348578e-01
10                                     9.6578705210646665e-01
11                                     3.7850349713143157e+00
12                                     3.2300349278290348e+00
13                                     9.2674169089420733e-01
14                                     9.2084314068054862e-01
15                                     9.7117606515939636e-01
16                                     1.0115905206370734e+00
17                                     1.5908828679103379e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8717991648180474e+00
1                                      3.9552467762732908e+00
2                                      3.6523899659040771e+00
3                                      3.9228586926333131e+00
4                                      3.9160639197101572e+00
5                                      3.8880315455006720e+00
6                                      9.6402030895892032e-01
7                                      9.6290625434434340e-01
8                                      9.6759937073749491e-01
9                                      9.7454086744348678e-01
10                                     9.6578705210645932e-01
11                                     3.7850349713141007e+00
12                                     3.2300349278289637e+00
13                                     9.2674169089421243e-01
14                                     9.2084314068054707e-01
15                                     9.7117606515937793e-01
16                                     1.0115905206370293e+00
17                                     1.5908828679103237e+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                                     -1.9670868775134350e+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"]      -1.9670868775134350e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847404105777514e+01
   &eCorr [&Type "Double"]      -3.8573829140385305e+00
   &eXC [&Type "Double"]      -9.2704787019816038e+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"]      -9.6108911000000005e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1409932562699998e+02
$End
$SCF_Timings
   &GeometryIndex 67
   &TOTAL [&Type "Double"]       7.6820550000000010e+00
   &PREP [&Type "Double"]       1.0846290000000001e+00
   &FOCK [&Type "Double"]       6.3770810000000004e+00
   &DENS [&Type "Double"]       6.9745999999999420e-02
   &ETOT [&Type "Double"]       4.5536999999998162e-02
   &POP [&Type "Double"]       2.3568599999999940e-01
   &TRAFO [&Type "Double"]       3.9799000000000362e-02
   &DIIS [&Type "Double"]       5.4410999999999987e-02
   &SOSCF [&Type "Double"]       2.4845000000000006e-01
   &XC [&Type "Double"]       1.1741060000000016e+00
   &FOCKSTART [&Type "Double"]       2.2234999999999339e-02
   &SOLV [&Type "Double"]       6.2771899999999992e-01
   &SOLV_INIT [&Type "Double"]       1.0393100000000011e-01
   &INT_BF [&Type "Double"]       9.9623000000010897e-02
   &INT_DENS [&Type "Double"]       9.3669999999975495e-02
   &INT_DENSIO [&Type "Double"]       1.4920601489999999e+03
   &INT_FUNC [&Type "Double"]       8.2380000000030762e-03
   &INT_POT [&Type "Double"]       9.7121999999992159e-02
   &INT_POTIO [&Type "Double"]       3.2389999999942187e-03
   &INT_SUM [&Type "Double"]       6.3600000000096912e-04
   &SPLITRIJ [&Type "Double"]       4.3848499999999979e-01
   &COSX [&Type "Double"]       4.6098240000000006e+00
$End
$VdW_Correction
   &GeometryIndex 67
   &vdW [&Type "Double"]      -3.5788112747274392e-02
$End
$Single_Point_Data
   &GeometryIndex 67
   &FinalEnergy [&Type "Double"]      -1.9671226656261822e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 67
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6961784461189917e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0392794008126579e+01
1                                      1.6100368840652772e+00
2                                     -6.1570807810777515e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8068501411528576e+01
1                                     -4.6381234687285389e-01
2                                      6.9008626369026640e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3242925965980028e+00
1                                      1.1462245371924233e+00
2                                      7.4378185582491252e-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 68
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.604102284428    3.502910244282    3.083290781908
              C     -3.453948011905    4.939243244481    2.646782444185
              C     -1.180881123485    4.325735924230    3.840591880256
              C     -1.078842767257    2.236582011979    5.452432763965
              C     -3.231501918851    0.803868752793    5.883239266996
              C     -5.497749240538    1.434120489801    4.702964249688
              H     -7.361552495321    3.999560563024    2.163367811846
              H     -7.173204625703    0.311426309664    5.042060177845
              H     -3.531194712001    6.548917677138    1.384985565331
              H      0.676452079148    1.693745157350    6.355534549466
              H     -3.141034158807   -0.811157544891    7.134194083365
              C      1.025937745125    5.960261694324    3.381711340824
              N      2.843867909869    6.261852193814    5.294040095209
              H      2.623055558199    5.261462135610    6.904896467377
              H      3.544071160924    8.020051051669    5.549907502399
              H      0.636469141734    7.678599828510    2.349087832029
              H      1.933084117292    4.557873791085    0.321255806998
              Cu     4.202967587565    4.393769073150    2.044646018633
$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                                     -1.1407614994847215e-01
1                                     -1.9860587897358695e-01
2                                      1.1865802059528452e-01
3                                     -2.1134060491467554e-01
4                                     -1.4090430396991138e-01
5                                     -1.2293942741754194e-01
6                                      1.4970847106300256e-01
7                                      1.5123494911119129e-01
8                                      1.4889037237571690e-01
9                                      1.4855206664367215e-01
10                                     1.4889494900641098e-01
11                                     1.4930029662245214e-01
12                                    -4.1795956660850653e-01
13                                     2.9359862597944797e-01
14                                     2.9780959282805441e-01
15                                     1.9514972585306944e-01
16                                    -1.0976909160198511e-01
17                                     5.1379795335559919e-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                                     -1.2318268088844775e-01
1                                     -8.5084522341700719e-02
2                                     -1.5133696594281076e-01
3                                     -9.3380470223843659e-02
4                                     -1.2374378989185963e-01
5                                     -1.1590475871716510e-01
6                                      1.5447681825361192e-01
7                                      1.5392134162775073e-01
8                                      1.5918806055112067e-01
9                                      1.5794916794028091e-01
10                                     1.5418302587891752e-01
11                                    -1.8714825352489850e-01
12                                     5.7433720066635274e-02
13                                     1.9872892513106688e-01
14                                     2.0601395141796608e-01
15                                     1.7282139230197435e-01
16                                     2.0976935846237499e-02
17                                     4.4408810251433906e-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"] 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                                      1.4256065970009175e+00
1                                      1.3820958299207529e+00
2                                      9.7156006400134298e-01
3                                      1.3449788503066102e+00
4                                      9.6848703523516266e-01
5                                      1.2955640333506051e+00
6                                      1.0135900488938505e+00
7                                      1.4461252527724249e+00
8                                      9.6644367947478438e-01
9                                      1.3806229712349500e+00
10                                     9.6890745200482953e-01
11                                     9.6553294742964668e-01
12                                     1.0198191881134666e+00
13                                     9.8044348253424696e-01
14                                     2.3021270151252302e-01
15                                     5.0769336260245879e-01
16                                     8.9525520366146183e-01
17                                     8.9495835819863301e-01
18                                     2.8749430391484754e-01
19                                     6.6857555051967021e-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                                      6.1140761499484713e+00
1                                      6.1986058789735869e+00
2                                      5.8813419794047137e+00
3                                      6.2113406049146747e+00
4                                      6.1409043039699132e+00
5                                      6.1229394274175437e+00
6                                      8.5029152893699766e-01
7                                      8.4876505088880838e-01
8                                      8.5110962762428333e-01
9                                      8.5144793335632762e-01
10                                     8.5110505099358913e-01
11                                     5.8506997033775487e+00
12                                     7.4179595666085065e+00
13                                     7.0640137402055148e-01
14                                     7.0219040717194559e-01
15                                     8.0485027414693044e-01
16                                     1.1097690916019853e+00
17                                     2.8486202046644390e+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                                     -1.1407614994847126e-01
1                                     -1.9860587897358695e-01
2                                      1.1865802059528630e-01
3                                     -2.1134060491467466e-01
4                                     -1.4090430396991316e-01
5                                     -1.2293942741754371e-01
6                                      1.4970847106300234e-01
7                                      1.5123494911119162e-01
8                                      1.4889037237571667e-01
9                                      1.4855206664367238e-01
10                                     1.4889494900641087e-01
11                                     1.4930029662245126e-01
12                                    -4.1795956660850653e-01
13                                     2.9359862597944852e-01
14                                     2.9780959282805441e-01
15                                     1.9514972585306956e-01
16                                    -1.0976909160198534e-01
17                                     5.1379795335560985e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8718248408233311e+00
1                                      3.9560516357998337e+00
2                                      3.6498483726450006e+00
3                                      3.9227722557232347e+00
4                                      3.9159359562825751e+00
5                                      3.8880619288221565e+00
6                                      9.6403933366955075e-01
7                                      9.6296026453251238e-01
8                                      9.6764365394073604e-01
9                                      9.7464599038421151e-01
10                                     9.6580655977877750e-01
11                                     3.7899937133170027e+00
12                                     3.2260275961960421e+00
13                                     9.2687885278232807e-01
14                                     9.2099294913443808e-01
15                                     9.7105766305782582e-01
16                                     1.0123267327310739e+00
17                                     1.5819047831095219e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8718248408234830e+00
1                                      3.9560516358001365e+00
2                                      3.6498483726451250e+00
3                                      3.9227722557233733e+00
4                                      3.9159359562826710e+00
5                                      3.8880619288222240e+00
6                                      9.6403933366957295e-01
7                                      9.6296026453255690e-01
8                                      9.6764365394077956e-01
9                                      9.7464599038420641e-01
10                                     9.6580655977880903e-01
11                                     3.7899937133172115e+00
12                                     3.2260275961961433e+00
13                                     9.2687885278234161e-01
14                                     9.2099294913443808e-01
15                                     9.7105766305785224e-01
16                                     1.0123267327311156e+00
17                                     1.5819047831096285e+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                                     -1.9670866186385301e+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"]      -1.9670866186385301e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848990335715456e+01
   &eCorr [&Type "Double"]      -3.8575781191917606e+00
   &eXC [&Type "Double"]      -9.2706568454907213e+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"]      -9.6103575999999996e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1368992786199999e+02
$End
$SCF_Timings
   &GeometryIndex 68
   &TOTAL [&Type "Double"]       8.6118140000000007e+00
   &PREP [&Type "Double"]       1.0580870000000000e+00
   &FOCK [&Type "Double"]       7.2711489999999985e+00
   &DENS [&Type "Double"]       7.9353999999999481e-02
   &ETOT [&Type "Double"]       5.4862000000001299e-02
   &POP [&Type "Double"]       1.6242699999999921e-01
   &TRAFO [&Type "Double"]       3.5158000000000911e-02
   &DIIS [&Type "Double"]       4.5575999999999617e-02
   &SOSCF [&Type "Double"]       2.6546100000000061e-01
   &XC [&Type "Double"]       1.3954079999999989e+00
   &FOCKSTART [&Type "Double"]       2.4149999999999894e-02
   &SOLV [&Type "Double"]       6.4126100000000053e-01
   &SOLV_INIT [&Type "Double"]       8.5544000000000064e-02
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       6.9956999999989389e-02
   &INT_DENS [&Type "Double"]       7.4191000000023211e-02
   &INT_DENSIO [&Type "Double"]       1.8610140230000002e+03
   &INT_FUNC [&Type "Double"]       6.1490000000035128e-03
   &INT_POT [&Type "Double"]       7.8366000000005265e-02
   &INT_POTIO [&Type "Double"]       3.3199999999924401e-03
   &INT_SUM [&Type "Double"]       7.3899999999760269e-04
   &SPLITRIJ [&Type "Double"]       4.9105399999999966e-01
   &COSX [&Type "Double"]       5.1713019999999972e+00
$End
$VdW_Correction
   &GeometryIndex 68
   &vdW [&Type "Double"]      -3.5806482034901332e-02
$End
$Single_Point_Data
   &GeometryIndex 68
   &FinalEnergy [&Type "Double"]      -1.9671224251205651e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 68
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.8316321944756915e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3977160454370281e-05
1                                      4.2869544062943270e-05
2                                      2.5924918527862878e-05
3                                      1.6625591137686582e-05
4                                      3.8785265021852407e-05
5                                     -9.7598451905820080e-05
6                                      3.4479105694358472e-04
7                                      3.1505527926896518e-05
8                                     -3.8999616677741342e-04
9                                     -1.9529526422035095e-05
10                                    -9.6327408304465651e-05
11                                     6.0270849973779528e-05
12                                     9.2308634730577490e-05
13                                     3.9387284280780496e-05
14                                     6.6800894897095769e-05
15                                    -1.6827619565782325e-05
16                                     4.6744390822969919e-05
17                                    -2.2262940279660880e-05
18                                     1.1916525020346479e-05
19                                     2.7104343055557448e-06
20                                    -5.2071723471305105e-06
21                                    -2.2176903481106226e-06
22                                     1.3703891765406013e-05
23                                     5.4338411778900996e-06
24                                     7.6830073563910776e-06
25                                    -2.5914860594793842e-05
26                                    -2.5854008431739804e-05
27                                    -1.2508093266325201e-05
28                                    -2.0000280148431957e-05
29                                     5.4322639781852157e-06
30                                    -2.7796034130178047e-06
31                                     2.4717758708009749e-05
32                                     2.2417315738682594e-05
33                                     1.8055952484996001e-03
34                                    -2.8350795960709685e-03
35                                    -5.0305403618631011e-03
36                                     7.8439074106174511e-05
37                                     8.2974367943341955e-05
38                                     2.1617476445594280e-04
39                                     1.0935290735877463e-04
40                                    -2.8737090832364572e-05
41                                     7.4706573948504621e-05
42                                     1.5784163955702516e-04
43                                     1.3369992545584622e-05
44                                    -1.9461196138676368e-05
45                                     1.3115757488701366e-04
46                                    -2.1414246912964123e-04
47                                    -4.1212542862672401e-04
48                                    -1.1744774692682609e-03
49                                     2.3998343697402072e-03
50                                     5.5768369373951042e-03
51                                    -1.5033941043868307e-03
52                                     4.8359894302864992e-04
53                                    -5.0952770298295577e-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 69
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.604842292940    3.503465282334    3.084679566932
              C     -3.454957538779    4.940222839807    2.647955157992
              C     -1.181064605869    4.326125646541    3.839845336397
              C     -1.078564513923    2.236829921237    5.451273714654
              C     -3.231046471795    0.803705577679    5.882511151304
              C     -5.497813358712    1.434131004526    4.703575427085
              H     -7.362812438913    4.000597270482    2.165959889500
              H     -7.173165065120    0.311458758687    5.043330789086
              H     -3.532944251295    6.550490221226    1.386933471788
              H      0.677151595072    1.693886908207    6.353501750748
              H     -3.139986461714   -0.811631847402    7.133040571524
              C      1.027192224516    5.959608739921    3.378576258385
              N      2.841997759002    6.261452555559    5.293033210853
              H      2.617881566524    5.261373118174    6.903427479754
              H      3.539740058985    8.020273065549    5.550145018224
              H      0.637853654666    7.679973563569    2.349318927205
              H      1.938961930238    4.553401257496    0.321248860834
              Cu     4.208312171618    4.393458714420    2.046632056057
$End
$SCF_Energy
   &GeometryIndex 69
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866225651100e+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"]      -1.9670866225651100e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849030729996826e+01
   &eCorr [&Type "Double"]      -3.8575668656817910e+00
   &eXC [&Type "Double"]      -9.2706597595678616e+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"]      -9.6104677999999999e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1369134651399997e+02
$End
$SCF_Timings
   &GeometryIndex 69
   &TOTAL [&Type "Double"]       1.9471610000000002e+01
   &PREP [&Type "Double"]       1.0859920000000001e+00
   &FOCK [&Type "Double"]       1.6580444999999997e+01
   &DENS [&Type "Double"]       8.7636000000003378e-02
   &ETOT [&Type "Double"]       4.8112000000000599e-02
   &TRAFO [&Type "Double"]       3.7251000000001255e-02
   &DIIS [&Type "Double"]       4.5596999999999888e-02
   &SOSCF [&Type "Double"]       1.0486929999999983e+00
   &XC [&Type "Double"]       9.5060269999999942e+00
   &FOCKSTART [&Type "Double"]       2.2205999999994175e-02
   &SOLV [&Type "Double"]       6.6659499999999827e-01
   &SOLV_INIT [&Type "Double"]       9.1768000000000072e-02
   &INT_BF [&Type "Double"]       9.4901999999990050e-02
   &INT_DENS [&Type "Double"]       8.5956999999988071e-02
   &INT_DENSIO [&Type "Double"]       4.4591997059999994e+03
   &INT_FUNC [&Type "Double"]       8.3519999999976946e-03
   &INT_POT [&Type "Double"]       8.4309999999977681e-02
   &INT_POTIO [&Type "Double"]       4.1149999999947617e-03
   &INT_SUM [&Type "Double"]       1.6339999999983590e-03
   &SPLITRIJ [&Type "Double"]       1.2429230000000040e+00
   &COSX [&Type "Double"]       6.3764100000000017e+00
$End
$VdW_Correction
   &GeometryIndex 69
   &vdW [&Type "Double"]      -3.5802188267951243e-02
$End
$Single_Point_Data
   &GeometryIndex 69
   &FinalEnergy [&Type "Double"]      -1.9671224247533780e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 69
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.7791887173269828e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.9705282563696002e-07
1                                     -2.8717625688678318e-07
2                                     -1.0988707284985880e-05
3                                     -2.2792272844984448e-05
4                                      3.3979982671049737e-05
5                                     -2.7216565030688258e-05
6                                      2.3140909071703297e-04
7                                     -4.0978803697895060e-05
8                                     -1.3812986485495381e-04
9                                     -1.9775662373781888e-05
10                                    -2.8793729809153913e-05
11                                     6.2283151713823579e-05
12                                     2.1821793752922541e-05
13                                     7.1553895457347077e-06
14                                     1.9433162058155864e-05
15                                    -3.1630926029421703e-06
16                                     2.6624506854320363e-05
17                                     1.9318455900201156e-06
18                                     3.0884929872761050e-06
19                                     1.7750221463356034e-06
20                                    -4.4812833659150424e-06
21                                    -1.0544354179719705e-05
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0                                     -1.9670866391153154e+03
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              H      1.952490108654    4.544393838686    0.322743377512
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0                                     -1.9670866606298923e+03
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$DFT_Energy
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$Single_Point_Data
   &GeometryIndex 72
   &FinalEnergy [&Type "Double"]      -1.9671224384130583e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 72
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.9859941112319765e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      5.6833456329191288e-06
1                                      1.0573252402416174e-05
2                                     -1.3096169215942892e-05
3                                      2.2538685765291998e-05
4                                     -4.0903751449836273e-05
5                                      3.0457430552572310e-05
6                                     -2.9921592894310167e-04
7                                      8.4734223400794587e-06
8                                      1.5596476794284243e-04
9                                      4.0991139718854421e-05
10                                     7.7428195701047969e-05
11                                    -4.8802552245592163e-05
12                                    -5.2865670500876747e-05
13                                     8.0399770436832049e-06
14                                     2.4161798618585191e-07
15                                    -4.6820342763382716e-06
16                                    -2.0032708266186437e-05
17                                     3.4862495953746603e-05
18                                     2.1627314814316842e-06
19                                    -1.1725420168940629e-06
20                                    -5.9768922534046904e-06
21                                    -4.0390102055560249e-06
22                                     1.2678625588779011e-05
23                                     1.0358858722535515e-05
24                                     5.3439567108409672e-06
25                                    -3.7472764999842481e-06
26                                    -1.3060793541795629e-05
27                                    -1.1081654358629738e-05
28                                     2.6005090885028621e-06
29                                     2.3580940828847325e-05
30                                    -5.6904148692250654e-06
31                                     1.8065059719110025e-05
32                                     2.3198498012535931e-05
33                                     1.9613408189071489e-03
34                                    -2.3997910592183408e-03
35                                    -5.1595594158257620e-03
36                                     5.6511565628966328e-05
37                                     9.3268592694876551e-05
38                                     2.2321972067784144e-04
39                                    -2.1224750150156943e-05
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42                                    -2.5739976824233743e-06
43                                    -8.9753395168321981e-06
44                                    -5.0232860748012189e-05
45                                    -1.2902000842418787e-04
46                                     8.3612894327386071e-05
47                                     1.6232420404915028e-04
48                                    -1.2001377399638367e-03
49                                     2.0420545382286953e-03
50                                     4.6410906535567752e-03
51                                    -3.6404080285251444e-04
52                                     1.2848117491662532e-04
53                                     1.6226826995937812e-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 73
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.608330656414    3.507489977226    3.090804500930
              C     -3.458184188893    4.943213101721    2.651065409764
              C     -1.182279501051    4.325544335558    3.836860833416
              C     -1.077531918136    2.233498641578    5.444529066978
              C     -3.230084623019    0.801543103921    5.878882929447
              C     -5.499158432321    1.435552237209    4.706130957256
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              H     -7.174448774984    0.313315651638    5.047582777255
              H     -3.538006602630    6.555532370031    1.392793549745
              H      0.680189168549    1.687587975761    6.341100415392
              H     -3.137145804287   -0.816011654597    7.126413244925
              C      1.027080791133    5.957153055088    3.373017696560
              N      2.840778067979    6.263967788590    5.290020029974
              H      2.606369496009    5.270268968956    6.903132024903
              H      3.526080717638    8.027595246852    5.548722369029
              H      0.634304067432    7.676334064323    2.342934052724
              H      1.957726491877    4.541768674987    0.325628731821
              Cu     4.232470681339    4.387212631607    2.058706659494
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 73
   &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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1388033038993939e-01
1                                     -1.9912728282275527e-01
2                                      1.1032647421958419e-01
3                                     -2.1013803791593322e-01
4                                     -1.4091120425576698e-01
5                                     -1.2281383483237818e-01
6                                      1.4978153587091336e-01
7                                      1.5129791767997580e-01
8                                      1.4895102403862914e-01
9                                      1.4903094138324913e-01
10                                     1.4893472851739975e-01
11                                     1.6308010021399255e-01
12                                    -4.2187192552446984e-01
13                                     2.9320993758448832e-01
14                                     2.9740067158876138e-01
15                                     1.9579404157097557e-01
16                                    -1.0894887809773102e-01
17                                     5.0988412117032667e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 73
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
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0                                                        6
1                                                        6
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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0                                     -1.2311330829783795e-01
1                                     -8.5152098014229516e-02
2                                     -1.5156671600865224e-01
3                                     -9.3410668942568442e-02
4                                     -1.2364424404165852e-01
5                                     -1.1576654045431667e-01
6                                      1.5449796347270317e-01
7                                      1.5396340412191112e-01
8                                      1.5917631109010355e-01
9                                      1.5805934390974485e-01
10                                     1.5420267188001147e-01
11                                    -1.8427978231041653e-01
12                                     5.6192412261189872e-02
13                                     1.9861411667012474e-01
14                                     2.0585350033036609e-01
15                                     1.7254031720435736e-01
16                                     2.1950005125649374e-02
17                                     4.4188331200278697e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 73
   &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                                      1.4251105070358305e+00
1                                      1.3824034795514455e+00
2                                      9.7149689492199021e-01
3                                      1.3455778390899014e+00
4                                      9.6839551262011681e-01
5                                      1.2953162448406430e+00
6                                      1.0183043456449083e+00
7                                      1.4466039134499327e+00
8                                      9.6624115760107232e-01
9                                      1.3803223834578797e+00
10                                     9.6890854459079301e-01
11                                     9.6555264509344207e-01
12                                     1.0154853938169859e+00
13                                     9.7976899923599048e-01
14                                     2.2715093620644239e-01
15                                     4.9574112322648822e-01
16                                     8.9553601129019611e-01
17                                     8.9515418999888552e-01
18                                     2.8991074464678329e-01
19                                     6.6558464090479319e-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                                      6.1138803303899429e+00
1                                      6.1991272828227535e+00
2                                      5.8896735257804149e+00
3                                      6.2101380379159350e+00
4                                      6.1409112042557688e+00
5                                      6.1228138348323782e+00
6                                      8.5021846412908619e-01
7                                      8.4870208232002398e-01
8                                      8.5104897596137108e-01
9                                      8.5096905861675132e-01
10                                     8.5106527148260036e-01
11                                     5.8369198997860066e+00
12                                     7.4218719255244681e+00
13                                     7.0679006241551168e-01
14                                     7.0259932841123884e-01
15                                     8.0420595842902443e-01
16                                     1.1089488780977310e+00
17                                     2.8490115878829691e+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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10                                     1.0000000000000000e+00
11                                     6.0000000000000000e+00
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                                     -1.1388033038994294e-01
1                                     -1.9912728282275349e-01
2                                      1.1032647421958508e-01
3                                     -2.1013803791593499e-01
4                                     -1.4091120425576875e-01
5                                     -1.2281383483237818e-01
6                                      1.4978153587091381e-01
7                                      1.5129791767997602e-01
8                                      1.4895102403862892e-01
9                                      1.4903094138324868e-01
10                                     1.4893472851739964e-01
11                                     1.6308010021399344e-01
12                                    -4.2187192552446806e-01
13                                     2.9320993758448832e-01
14                                     2.9740067158876116e-01
15                                     1.9579404157097557e-01
16                                    -1.0894887809773102e-01
17                                     5.0988412117030890e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8714627987723746e+00
1                                      3.9559682843006030e+00
2                                      3.6667011228314861e+00
3                                      3.9206080422734058e+00
4                                      3.9161732411278090e+00
5                                      3.8882247653970339e+00
6                                      9.6402687101181805e-01
7                                      9.6294974619573526e-01
8                                      9.6770263248855515e-01
9                                      9.7458748492001268e-01
10                                     9.6581050280978986e-01
11                                     3.7726312800487243e+00
12                                     3.2250587686841978e+00
13                                     9.2714828194076271e-01
14                                     9.2131787239213692e-01
15                                     9.6926872926886842e-01
16                                     1.0120525576242412e+00
17                                     1.5732538518113302e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8714627987725567e+00
1                                      3.9559682843006607e+00
2                                      3.6667011228314657e+00
3                                      3.9206080422735416e+00
4                                      3.9161732411278773e+00
5                                      3.8882247653972790e+00
6                                      9.6402687101189111e-01
7                                      9.6294974619578078e-01
8                                      9.6770263248859822e-01
9                                      9.7458748492006175e-01
10                                     9.6581050280976233e-01
11                                     3.7726312800489818e+00
12                                     3.2250587686842724e+00
13                                     9.2714828194076104e-01
14                                     9.2131787239215668e-01
15                                     9.6926872926891205e-01
16                                     1.0120525576242507e+00
17                                     1.5732538518115078e+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
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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 73
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670867745731844e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 73
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670867745731844e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847924527406263e+01
   &eCorr [&Type "Double"]      -3.8573813827400065e+00
   &eXC [&Type "Double"]      -9.2705305910146265e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 73
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5946996000000007e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1394246365200001e+02
$End
$SCF_Timings
   &GeometryIndex 73
   &TOTAL [&Type "Double"]       5.1644390000000007e+00
   &PREP [&Type "Double"]       1.1393840000000000e+00
   &FOCK [&Type "Double"]       4.0561290000000003e+00
   &DENS [&Type "Double"]       3.4138999999999697e-02
   &ETOT [&Type "Double"]       2.4875999999999454e-02
   &POP [&Type "Double"]       1.7110300000000045e-01
   &TRAFO [&Type "Double"]       3.4978999999999871e-02
   &DIIS [&Type "Double"]       4.8500999999999905e-02
   &SOSCF [&Type "Double"]       1.1579699999999971e-01
   &XC [&Type "Double"]       7.1336199999999894e-01
   &FOCKSTART [&Type "Double"]       2.5229000000000390e-02
   &SOLV [&Type "Double"]       3.5573799999999967e-01
   &SOLV_INIT [&Type "Double"]       1.0006599999999999e-01
   &INT_PREP [&Type "Double"]       9.9999999991773336e-07
   &INT_BF [&Type "Double"]       4.5985999999999194e-02
   &INT_DENS [&Type "Double"]       4.4402000000005826e-02
   &INT_DENSIO [&Type "Double"]       6.2030992500000002e+02
   &INT_FUNC [&Type "Double"]       3.9759999999999796e-03
   &INT_POT [&Type "Double"]       5.3365000000000329e-02
   &INT_POTIO [&Type "Double"]       1.3639999999985886e-03
   &INT_SUM [&Type "Double"]       7.0199999999953633e-04
   &SPLITRIJ [&Type "Double"]       2.5240099999999965e-01
   &COSX [&Type "Double"]       3.3194420000000009e+00
$End
$VdW_Correction
   &GeometryIndex 73
   &vdW [&Type "Double"]      -3.5779185811681755e-02
$End
$Single_Point_Data
   &GeometryIndex 73
   &FinalEnergy [&Type "Double"]      -1.9671225537589960e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 73
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6886846627035332e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0497292123432793e+01
1                                      1.5713425869812010e+00
2                                     -6.1570769540728669e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8168599080793516e+01
1                                     -4.2917290559203813e-01
2                                      6.8653582170863805e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3286930426392765e+00
1                                      1.1421696813891629e+00
2                                      7.0828126301351357e-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 74
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607214808863    3.506665887694    3.088814028088
              C     -3.456722742388    4.941644065059    2.648332585598
              C     -1.181022782055    4.324181961931    3.834628976833
              C     -1.076842651714    2.233100754076    5.443589545536
              C     -3.229739715531    0.801887252715    5.878683171521
              C     -5.498600388852    1.435684589272    4.705404701872
              H     -7.366653902174    4.006270573603    2.174266356782
              H     -7.174161118631    0.314028692701    5.047438429785
              H     -3.536113112361    6.553221112551    1.389082253644
              H      0.680700142352    1.687350970413    6.340608394284
              H     -3.137237447904   -0.814925546350    7.127208038050
              C      1.028717375160    5.955041451524    3.369959717194
              N      2.843777451361    6.263034760818    5.288884037419
              H      2.609995665551    5.270555145614    6.902838159899
              H      3.529862758880    8.026510221046    5.546549317436
              H      0.636541233438    7.673753953701    2.338865142777
              H      1.937742582222    4.555481871169    0.351883448654
              Cu     4.228865423069    4.385334880476    2.057952332949
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 74
   &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                                     -1.1394992506061108e-01
1                                     -1.9986005048576150e-01
2                                      1.1077670422576347e-01
3                                     -2.1041940159165406e-01
4                                     -1.4093790179487797e-01
5                                     -1.2341170984427308e-01
6                                      1.4960802381695437e-01
7                                      1.5106484900062267e-01
8                                      1.4869530752193272e-01
9                                      1.4879734935528921e-01
10                                     1.4877082198437463e-01
11                                     1.5881055479957240e-01
12                                    -4.2404704851269237e-01
13                                     2.9296446131595733e-01
14                                     2.9704478807978929e-01
15                                     1.9606122463756126e-01
16                                    -1.0456008626045143e-01
17                                     5.1459203881223559e-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                                     -1.2336613351941583e-01
1                                     -8.5689494097671570e-02
2                                     -1.5190818137740703e-01
3                                     -9.3876263987095143e-02
4                                     -1.2392848823276470e-01
5                                     -1.1637175651486498e-01
6                                      1.5441789794299488e-01
7                                      1.5385630009202977e-01
8                                      1.5907316417307138e-01
9                                      1.5798602159710162e-01
10                                     1.5412624231803107e-01
11                                    -1.8686748541715303e-01
12                                     5.4259209649462292e-02
13                                     1.9830061479523731e-01
14                                     2.0547831708007447e-01
15                                     1.7233979072287831e-01
16                                     2.8051940167364897e-02
17                                     4.4411830460786206e-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"] 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                                      1.4251350420473514e+00
1                                      1.3824418329236394e+00
2                                      9.7157711939692204e-01
3                                      1.3464145202551179e+00
4                                      9.6849060432020273e-01
5                                      1.2961992924853143e+00
6                                      1.0159572986164314e+00
7                                      1.4460744468012023e+00
8                                      9.6644226758867391e-01
9                                      1.3807394636090238e+00
10                                     9.6899254425196379e-01
11                                     9.6567242480943305e-01
12                                     1.0127118465414593e+00
13                                     9.8045992153026684e-01
14                                     2.3625028761368705e-01
15                                     4.9656386823236331e-01
16                                     8.9580679698155641e-01
17                                     8.9545515090445593e-01
18                                     2.8886952743146183e-01
19                                     6.5833603062525614e-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                                      6.1139499250606111e+00
1                                      6.1998600504857624e+00
2                                      5.8892232957742392e+00
3                                      6.2104194015916558e+00
4                                      6.1409379017948744e+00
5                                      6.1234117098442749e+00
6                                      8.5039197618304541e-01
7                                      8.4893515099937666e-01
8                                      8.5130469247806762e-01
9                                      8.5120265064471101e-01
10                                     8.5122917801562514e-01
11                                     5.8411894452004294e+00
12                                     7.4240470485126933e+00
13                                     7.0703553868404279e-01
14                                     7.0295521192021082e-01
15                                     8.0393877536243918e-01
16                                     1.1045600862604510e+00
17                                     2.8485407961187768e+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                                     -1.1394992506061108e-01
1                                     -1.9986005048576239e-01
2                                      1.1077670422576080e-01
3                                     -2.1041940159165584e-01
4                                     -1.4093790179487442e-01
5                                     -1.2341170984427485e-01
6                                      1.4960802381695459e-01
7                                      1.5106484900062334e-01
8                                      1.4869530752193238e-01
9                                      1.4879734935528899e-01
10                                     1.4877082198437486e-01
11                                     1.5881055479957062e-01
12                                    -4.2404704851269326e-01
13                                     2.9296446131595721e-01
14                                     2.9704478807978918e-01
15                                     1.9606122463756082e-01
16                                    -1.0456008626045099e-01
17                                     5.1459203881223203e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8714759956986278e+00
1                                      3.9568297194017070e+00
2                                      3.6641705035118708e+00
3                                      3.9205068917675288e+00
4                                      3.9159826497103172e+00
5                                      3.8882033667409504e+00
6                                      9.6404942509633162e-01
7                                      9.6300332199656880e-01
8                                      9.6775796546639770e-01
9                                      9.7472051140847238e-01
10                                     9.6582919572684334e-01
11                                     3.7776548616025689e+00
12                                     3.2210873872813988e+00
13                                     9.2729092361772647e-01
14                                     9.2147111870250331e-01
15                                     9.6916591576207511e-01
16                                     1.0127850757094887e+00
17                                     1.5640447631253949e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8714759956987939e+00
1                                      3.9568297194018882e+00
2                                      3.6641705035119401e+00
3                                      3.9205068917673955e+00
4                                      3.9159826497103785e+00
5                                      3.8882033667409317e+00
6                                      9.6404942509635694e-01
7                                      9.6300332199651684e-01
8                                      9.6775796546642989e-01
9                                      9.7472051140842764e-01
10                                     9.6582919572682668e-01
11                                     3.7776548616027128e+00
12                                     3.2210873872815036e+00
13                                     9.2729092361773735e-01
14                                     9.2147111870251197e-01
15                                     9.6916591576207067e-01
16                                     1.0127850757095083e+00
17                                     1.5640447631254020e+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                                     -1.9670864518663545e+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"]      -1.9670864518663545e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849752024256247e+01
   &eCorr [&Type "Double"]      -3.8575822418186378e+00
   &eXC [&Type "Double"]      -9.2707334266074881e+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"]      -9.5948270000000002e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1356124135699997e+02
$End
$SCF_Timings
   &GeometryIndex 74
   &TOTAL [&Type "Double"]       1.8713141000000000e+01
   &PREP [&Type "Double"]       1.1271540000000000e+00
   &FOCK [&Type "Double"]       1.3994404000000005e+01
   &DENS [&Type "Double"]       1.2380599999999831e-01
   &ETOT [&Type "Double"]       6.3770999999998246e-02
   &POP [&Type "Double"]       1.7823500000000081e-01
   &TRAFO [&Type "Double"]       3.8461999999999108e-02
   &DIIS [&Type "Double"]       5.1646999999999998e-02
   &SOSCF [&Type "Double"]       1.9936020000000028e+00
   &XC [&Type "Double"]       8.5022760000000019e+00
   &FOCKSTART [&Type "Double"]       2.9553999999996527e-02
   &SOLV [&Type "Double"]       8.1551199999999735e-01
   &SOLV_INIT [&Type "Double"]       1.0411900000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       8.7571999999987327e-02
   &INT_DENS [&Type "Double"]       9.0537999999998231e-02
   &INT_DENSIO [&Type "Double"]       4.8631470829999989e+03
   &INT_FUNC [&Type "Double"]       7.8949999999937681e-03
   &INT_POT [&Type "Double"]       8.4349000000012442e-02
   &INT_POTIO [&Type "Double"]       3.8700000000124746e-03
   &INT_SUM [&Type "Double"]       2.1399999999998087e-03
   &SPLITRIJ [&Type "Double"]       6.1126000000000147e-01
   &COSX [&Type "Double"]       6.0085400000000000e+00
$End
$VdW_Correction
   &GeometryIndex 74
   &vdW [&Type "Double"]      -3.5797238072491355e-02
$End
$Single_Point_Data
   &GeometryIndex 74
   &FinalEnergy [&Type "Double"]      -1.9671222491044271e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 74
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.0575571711541749e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.4100583185941043e-05
1                                      4.3276499324187043e-05
2                                      2.4190050111460063e-05
3                                      1.6920657525133645e-05
4                                      3.6793702285375549e-05
5                                     -9.8712237073352661e-05
6                                      3.5129451185511470e-04
7                                      2.7499507836074945e-05
8                                     -3.9608082547155145e-04
9                                     -1.4367156203222062e-05
10                                    -9.1294301285396110e-05
11                                     5.9705226121815566e-05
12                                     8.9236423819585408e-05
13                                     3.3331436461819265e-05
14                                     6.7203012978306960e-05
15                                    -1.6141253107658971e-05
16                                     4.2901828860979826e-05
17                                    -2.1680637039987218e-05
18                                     1.1594830355288784e-05
19                                     6.7376333394932497e-07
20                                    -6.1505425699955648e-06
21                                    -2.0677497389187270e-06
22                                     9.2067626879452087e-06
23                                     3.2710553267947912e-06
24                                     7.5771425961864715e-06
25                                    -2.6085401309862286e-05
26                                    -2.6032126214578500e-05
27                                    -1.1754474277070372e-05
28                                    -2.0812366036825135e-05
29                                     4.7243935486737426e-06
30                                    -1.4179359174890440e-07
31                                     2.3756212089700804e-05
32                                     1.9403288446777237e-05
33                                     1.5220435995058107e-03
34                                    -2.3314791404649192e-03
35                                    -3.8607454044945044e-03
36                                     5.3266571864326998e-05
37                                     9.2195661788668077e-05
38                                     2.2238397313534259e-04
39                                     1.0897327774883443e-04
40                                    -2.9069561040244877e-05
41                                     7.3204317493830054e-05
42                                     1.5703377520941394e-04
43                                     1.7421031851564512e-05
44                                    -1.8961770590805531e-05
45                                     1.3351951508451814e-04
46                                    -2.2109649573183947e-04
47                                    -4.1013541515547852e-04
48                                    -8.4977100081107888e-04
49                                     1.8985666775772074e-03
50                                     4.4227269273333352e-03
51                                    -1.5331164811263512e-03
52                                     4.9421386978762644e-04
53                                    -5.8313394811718416e-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 75
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607960654489    3.507225214599    3.090206210159
              C     -3.457779447694    4.942714390500    2.649602770987
              C     -1.181255746355    4.324665593653    3.833969467728
              C     -1.076588803583    2.233404899485    5.442466771040
              C     -3.229275179375    0.801732642908    5.877935360421
              C     -5.498640019870    1.435662093234    4.705958058178
              H     -7.367905987533    4.007264047507    2.176822820390
              H     -7.174063212822    0.313967740749    5.048582432999
              H     -3.537925998720    6.554897084944    1.391150425407
              H      0.681378682542    1.687560399303    6.338603995141
              H     -3.136167069783   -0.815420560546    7.126000311790
              C      1.029965132335    5.954393588446    3.366784901653
              N      2.841948304947    6.262631577446    5.287827666826
              H      2.604820135750    5.270514502405    6.901324430936
              H      3.525585377160    8.026708306787    5.546670425428
              H      0.637931333206    7.675170961469    2.339074902691
              H      1.943592235578    4.550801404864    0.351972703743
              Cu     4.234234880266    4.384928710262    2.060034982805
$End
$SCF_Energy
   &GeometryIndex 75
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670864609788496e+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"]      -1.9670864609788496e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849759468962660e+01
   &eCorr [&Type "Double"]      -3.8575690348447411e+00
   &eXC [&Type "Double"]      -9.2707328503807403e+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"]      -9.5947498000000006e-02
   &NPoints [&Type "Integer"] 1635
   &SurfaceArea [&Type "Double"]       6.1356028120300005e+02
$End
$SCF_Timings
   &GeometryIndex 75
   &TOTAL [&Type "Double"]       8.0655400000000004e+00
   &PREP [&Type "Double"]       1.0834360000000001e+00
   &FOCK [&Type "Double"]       6.8695199999999979e+00
   &DENS [&Type "Double"]       7.3487999999998443e-02
   &ETOT [&Type "Double"]       4.5838999999997299e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       3.5084000000001225e-02
   &DIIS [&Type "Double"]       4.7316000000000358e-02
   &SOSCF [&Type "Double"]       2.5632200000000260e-01
   &XC [&Type "Double"]       1.3026390000000008e+00
   &FOCKSTART [&Type "Double"]       2.2957999999999146e-02
   &SOLV [&Type "Double"]       6.1040200000000056e-01
   &SOLV_INIT [&Type "Double"]       8.8504000000000027e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       6.5331000000018014e-02
   &INT_DENS [&Type "Double"]       6.3011999999989188e-02
   &INT_DENSIO [&Type "Double"]       1.7749828729999999e+03
   &INT_FUNC [&Type "Double"]       6.2749999999966999e-03
   &INT_POT [&Type "Double"]       6.0584999999992117e-02
   &INT_POTIO [&Type "Double"]       2.9020000000075097e-03
   &INT_SUM [&Type "Double"]       1.2160000000003279e-03
   &SPLITRIJ [&Type "Double"]       4.8409399999999980e-01
   &COSX [&Type "Double"]       4.8228050000000007e+00
$End
$VdW_Correction
   &GeometryIndex 75
   &vdW [&Type "Double"]      -3.5792968862143282e-02
$End
$Single_Point_Data
   &GeometryIndex 75
   &FinalEnergy [&Type "Double"]      -1.9671222539477117e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 75
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$DFT_Energy
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$End
$VdW_Correction
   &GeometryIndex 78
   &vdW [&Type "Double"]      -3.5770574115974174e-02
$End
$Single_Point_Data
   &GeometryIndex 78
   &FinalEnergy [&Type "Double"]      -1.9671222689177330e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$Geometry
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              C     -5.612006303820    3.512136038700    3.097628184182
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              C     -1.182553421261    4.323929478648    3.830307652510
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              H     -3.543921952777    6.561215309959    1.398510301803
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              C      1.029827810870    5.951559687966    3.360336952065
              N      2.839864429905    6.266264477210    5.284692792784
              H      2.590738018001    5.282235396691    6.901594841842
              H      3.510117640186    8.035549317481    5.544198684171
              H      0.634774118351    7.670318864735    2.330258509228
              H      1.965551550943    4.536373823598    0.357746788888
              Cu     4.260983814517    4.377106834862    2.075676473445
$End
$SCF_Energy
   &GeometryIndex 79
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670865108658186e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670865108658186e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848767786088089e+01
   &eCorr [&Type "Double"]      -3.8573731051415630e+00
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$End
$Solvation_Details
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   &Solvent [&Type "String"] "CUSTOM"
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5776776999999994e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1381507081600000e+02
$End
$SCF_Timings
   &GeometryIndex 79
   &TOTAL [&Type "Double"]       9.8638990000000000e+00
   &PREP [&Type "Double"]       1.1096650000000001e+00
   &FOCK [&Type "Double"]       8.5929380000000002e+00
   &DENS [&Type "Double"]       6.8833000000001476e-02
   &ETOT [&Type "Double"]       4.5450000000000657e-02
   &TRAFO [&Type "Double"]       3.9709999999999468e-02
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   &SOSCF [&Type "Double"]       2.4416700000000047e-01
   &XC [&Type "Double"]       1.3020200000000006e+00
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   &INT_DENSIO [&Type "Double"]       1.8836502599999999e+03
   &INT_FUNC [&Type "Double"]       7.7900000000110659e-03
   &INT_POT [&Type "Double"]       8.5347000000006279e-02
   &INT_POTIO [&Type "Double"]       2.9359999999889475e-03
   &INT_SUM [&Type "Double"]       7.2899999999975762e-04
   &SPLITRIJ [&Type "Double"]       4.3727099999999863e-01
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$End
$VdW_Correction
   &GeometryIndex 79
   &vdW [&Type "Double"]      -3.5768922605454744e-02
$End
$Single_Point_Data
   &GeometryIndex 79
   &FinalEnergy [&Type "Double"]      -1.9671222797884241e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 79
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15                                    -5.5332154427374376e-06
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   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 80
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              H      0.635064704750    7.670206141750    2.329711614173
              H      1.963179261805    4.538503276349    0.358211864297
              Cu     4.260498534492    4.375441113036    2.075250848927
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 80
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0                                                        6
1                                                        6
2                                                        6
3                                                        6
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5                                                        6
6                                                        1
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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                                     -1.1379143011752113e-01
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2                                      1.0232227371366598e-01
3                                     -2.0886974056153473e-01
4                                     -1.4101256470118884e-01
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6                                      1.4964232752436901e-01
7                                      1.5114868117210811e-01
8                                      1.4878110934972066e-01
9                                      1.4939940406527485e-01
10                                     1.4879325566706347e-01
11                                     1.7277471549704870e-01
12                                    -4.2802537714003197e-01
13                                     2.9254925695906886e-01
14                                     2.9660404893624848e-01
15                                     1.9693150595070796e-01
16                                    -1.0415154317004194e-01
17                                     5.1035655093681953e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 80
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                                                         0

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

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2                                     -1.5224699698828115e-01
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16                                     2.8950375034566322e-02
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   &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 (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                                      1.3828508028664279e+00
2                                      9.7154188388986196e-01
3                                      1.3470282276980012e+00
4                                      9.6835819926224442e-01
5                                      1.2958151923036310e+00
6                                      1.0210835986260731e+00
7                                      1.4467800816113314e+00
8                                      9.6613355834011805e-01
9                                      1.3803043803696857e+00
10                                     9.6904015611748950e-01
11                                     9.6562942725404322e-01
12                                     1.0081683314717627e+00
13                                     9.7942636414690432e-01
14                                     2.3392917318143996e-01
15                                     4.8344005618454122e-01
16                                     8.9608668291612248e-01
17                                     8.9566716413292990e-01
18                                     2.9122930834775118e-01
19                                     6.5460402546863894e-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                                      6.1137914301175185e+00
1                                      6.2003597022327215e+00
2                                      5.8976777262863367e+00
3                                      6.2088697405615392e+00
4                                      6.1410125647011906e+00
5                                      6.1230927718489339e+00
6                                      8.5035767247563077e-01
7                                      8.4885131882789211e-01
8                                      8.5121889065027978e-01
9                                      8.5060059593472526e-01
10                                     8.5120674433293642e-01
11                                     5.8272252845029566e+00
12                                     7.4280253771400293e+00
13                                     7.0745074304093158e-01
14                                     7.0339595106375208e-01
15                                     8.0306849404929170e-01
16                                     1.1041515431700422e+00
17                                     2.8489643449063191e+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                                     -1.1379143011751847e-01
1                                     -2.0035970223272148e-01
2                                      1.0232227371366331e-01
3                                     -2.0886974056153917e-01
4                                     -1.4101256470119061e-01
5                                     -1.2309277184893386e-01
6                                      1.4964232752436923e-01
7                                      1.5114868117210789e-01
8                                      1.4878110934972022e-01
9                                      1.4939940406527474e-01
10                                     1.4879325566706358e-01
11                                     1.7277471549704337e-01
12                                    -4.2802537714002931e-01
13                                     2.9254925695906842e-01
14                                     2.9660404893624792e-01
15                                     1.9693150595070830e-01
16                                    -1.0415154317004216e-01
17                                     5.1035655093680887e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8712783014980943e+00
1                                      3.9568409057263079e+00
2                                      3.6811689728313990e+00
3                                      3.9181299638235743e+00
4                                      3.9163947856638988e+00
5                                      3.8882324439935312e+00
6                                      9.6405770614585240e-01
7                                      9.6298907346352236e-01
8                                      9.6782830669907249e-01
9                                      9.7459226054685943e-01
10                                     9.6585687125839170e-01
11                                     3.7597963106855010e+00
12                                     3.2197332578902351e+00
13                                     9.2757300650539776e-01
14                                     9.2181575100808710e-01
15                                     9.6739034527047707e-01
16                                     1.0123314584041330e+00
17                                     1.5533243403696630e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8712783014981023e+00
1                                      3.9568409057261471e+00
2                                      3.6811689728312071e+00
3                                      3.9181299638234846e+00
4                                      3.9163947856640089e+00
5                                      3.8882324439937230e+00
6                                      9.6405770614583020e-01
7                                      9.6298907346356666e-01
8                                      9.6782830669902775e-01
9                                      9.7459226054682269e-01
10                                     9.6585687125842923e-01
11                                     3.7597963106854708e+00
12                                     3.2197332578902476e+00
13                                     9.2757300650538799e-01
14                                     9.2181575100808311e-01
15                                     9.6739034527044510e-01
16                                     1.0123314584041552e+00
17                                     1.5533243403696488e+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 80
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670864973597011e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 80
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670864973597011e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8848856030073264e+01
   &eCorr [&Type "Double"]      -3.8573679811472057e+00
   &eXC [&Type "Double"]      -9.2706224011220471e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 80
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5757342999999995e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1381552099199996e+02
$End
$SCF_Timings
   &GeometryIndex 80
   &TOTAL [&Type "Double"]       7.4770279999999989e+00
   &PREP [&Type "Double"]       1.1005810000000000e+00
   &FOCK [&Type "Double"]       6.2489090000000012e+00
   &DENS [&Type "Double"]       7.7854999999999563e-02
   &ETOT [&Type "Double"]       4.3317000000000494e-02
   &POP [&Type "Double"]       1.8439099999999975e-01
   &TRAFO [&Type "Double"]       4.1451999999999600e-02
   &DIIS [&Type "Double"]       4.3784000000000045e-02
   &SOSCF [&Type "Double"]       2.2906200000000032e-01
   &XC [&Type "Double"]       1.1627489999999991e+00
   &FOCKSTART [&Type "Double"]       2.5039000000000255e-02
   &SOLV [&Type "Double"]       5.2742300000000020e-01
   &SOLV_INIT [&Type "Double"]       8.5541999999999896e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       3.0000000001972893e-06
   &INT_BF [&Type "Double"]       6.0245000000006099e-02
   &INT_DENS [&Type "Double"]       6.2838999999996314e-02
   &INT_DENSIO [&Type "Double"]       1.4695984159999998e+03
   &INT_FUNC [&Type "Double"]       5.3729999999903022e-03
   &INT_POT [&Type "Double"]       6.1038000000001258e-02
   &INT_POTIO [&Type "Double"]       2.7520000000060829e-03
   &INT_SUM [&Type "Double"]       1.2209999999996946e-03
   &SPLITRIJ [&Type "Double"]       4.1789800000000055e-01
   &COSX [&Type "Double"]       4.5449049999999991e+00
$End
$VdW_Correction
   &GeometryIndex 80
   &vdW [&Type "Double"]      -3.5770089414646211e-02
$End
$Single_Point_Data
   &GeometryIndex 80
   &FinalEnergy [&Type "Double"]      -1.9671222674491157e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 80
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6796192271553512e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0606190838994902e+01
1                                      1.5211658367353795e+00
2                                     -6.1436260558842601e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8276101667528220e+01
1                                     -3.8254727581065273e-01
2                                      6.8178600125136013e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3300891714666818e+00
1                                      1.1386185609247268e+00
2                                      6.7423395662934116e-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 81
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.610678006253    3.511017581055    3.095187918445
              C     -3.460002470780    4.944869970600    2.650696199804
              C     -1.181330442576    4.322875693857    3.828641613287
              C     -1.074666954968    2.229145721490    5.434014370538
              C     -3.227541617957    0.799212380635    5.873178979773
              C     -5.499305589426    1.437174741434    4.707707104269
              H     -7.372368810120    4.013913292022    2.186775479068
              H     -7.174866864744    0.316393325210    5.052623687080
              H     -3.541896558046    6.558880786588    1.394730675931
              H      0.685494884285    1.680250916760    6.324017142947
              H     -3.132787285094   -0.820038494927    7.118400656606
              C      1.030449824195    5.950340669375    3.358756545233
              N      2.843526618312    6.264849452709    5.283021854644
              H      2.595195892200    5.282605512505    6.901209556531
              H      3.515085833612    8.033858411904    5.541527146814
              H      0.637274470634    7.667628660405    2.325659319768
              H      1.943404284558    4.552292115751    0.384434221335
              Cu     4.256906753728    4.373551860640    2.074406166250
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 81
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1384340427761330e-01
1                                     -2.0100913642213669e-01
2                                      1.0260042438111228e-01
3                                     -2.0912201020063215e-01
4                                     -1.4100387398584857e-01
5                                     -1.2370741353936410e-01
6                                      1.4946513269156125e-01
7                                      1.5091963398289376e-01
8                                      1.4852493748547912e-01
9                                      1.4919439627290831e-01
10                                     1.4863650771051629e-01
11                                     1.6831337744340491e-01
12                                    -4.3026914147977635e-01
13                                     2.9231139102588222e-01
14                                     2.9625101875572213e-01
15                                     1.9723491729238130e-01
16                                    -9.9690000452310912e-02
17                                     5.1519324331593097e-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 81
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2353965531108901e-01
1                                     -8.6174673106635957e-02
2                                     -1.5254559437977644e-01
3                                     -9.4286425646615157e-02
4                                     -1.2409382315138640e-01
5                                     -1.1675443824541798e-01
6                                      1.5435636686954635e-01
7                                      1.5378978686962796e-01
8                                      1.5895299012743513e-01
9                                      1.5804766085317701e-01
10                                     1.5407155897479630e-01
11                                    -1.8618862090842292e-01
12                                     5.1080269242073761e-02
13                                     1.9793452376328302e-01
14                                     2.0498381270851151e-01
15                                     1.7184134393686079e-01
16                                     3.5137368547467074e-02
17                                     4.4338754885671960e-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 81
   &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                                      1.4247201057233831e+00
1                                      1.3829079122073518e+00
2                                      9.7161955449049064e-01
3                                      1.3478058249499858e+00
4                                      9.6845180686972432e-01
5                                      1.2967013415022028e+00
6                                      1.0189142906179069e+00
7                                      1.4463754006440896e+00
8                                      9.6628932764205855e-01
9                                      1.3807257760140508e+00
10                                     9.6909408069067249e-01
11                                     9.6573303603196659e-01
12                                     1.0053699963148477e+00
13                                     9.8007667202744808e-01
14                                     2.4336013033410667e-01
15                                     4.8398994455970218e-01
16                                     8.9634947390649999e-01
17                                     8.9595794444768040e-01
18                                     2.9019672767395843e-01
19                                     6.4700865118935647e-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                                      6.1138434042776133e+00
1                                      6.2010091364221358e+00
2                                      5.8973995756188833e+00
3                                      6.2091220102006286e+00
4                                      6.1410038739858521e+00
5                                      6.1237074135393632e+00
6                                      8.5053486730843919e-01
7                                      8.4908036601710679e-01
8                                      8.5147506251452065e-01
9                                      8.5080560372709191e-01
10                                     8.5136349228948305e-01
11                                     5.8316866225565942e+00
12                                     7.4302691414797817e+00
13                                     7.0768860897411767e-01
14                                     7.0374898124427732e-01
15                                     8.0276508270761915e-01
16                                     1.0996900004523109e+00
17                                     2.8484806756684037e+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                                     -1.1384340427761330e-01
1                                     -2.0100913642213580e-01
2                                      1.0260042438111672e-01
3                                     -2.0912201020062859e-01
4                                     -1.4100387398585212e-01
5                                     -1.2370741353936321e-01
6                                      1.4946513269156081e-01
7                                      1.5091963398289321e-01
8                                      1.4852493748547935e-01
9                                      1.4919439627290809e-01
10                                     1.4863650771051695e-01
11                                     1.6831337744340580e-01
12                                    -4.3026914147978168e-01
13                                     2.9231139102588233e-01
14                                     2.9625101875572268e-01
15                                     1.9723491729238085e-01
16                                    -9.9690000452310912e-02
17                                     5.1519324331596295e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8713514806320326e+00
1                                      3.9576196665403760e+00
2                                      3.6789969841943755e+00
3                                      3.9181134241003548e+00
4                                      3.9163295623150844e+00
5                                      3.8882302417303380e+00
6                                      9.6408160658146891e-01
7                                      9.6304497270510236e-01
8                                      9.6788319545541857e-01
9                                      9.7470827984946107e-01
10                                     9.6587491950914783e-01
11                                     3.7650815607694081e+00
12                                     3.2156489894238636e+00
13                                     9.2770512163433738e-01
14                                     9.2196343857672214e-01
15                                     9.6726576460881353e-01
16                                     1.0130472981752188e+00
17                                     1.5434952071124215e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8713514806321019e+00
1                                      3.9576196665401255e+00
2                                      3.6789969841942387e+00
3                                      3.9181134241003370e+00
4                                      3.9163295623149557e+00
5                                      3.8882302417303363e+00
6                                      9.6408160658146436e-01
7                                      9.6304497270514478e-01
8                                      9.6788319545535795e-01
9                                      9.7470827984949526e-01
10                                     9.6587491950913085e-01
11                                     3.7650815607693691e+00
12                                     3.2156489894239453e+00
13                                     9.2770512163434948e-01
14                                     9.2196343857672258e-01
15                                     9.6726576460880365e-01
16                                     1.0130472981752243e+00
17                                     1.5434952071125352e+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 81
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863494237410e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 81
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863494237410e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850562623704349e+01
   &eCorr [&Type "Double"]      -3.8575684732787039e+00
   &eXC [&Type "Double"]      -9.2708131096983053e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 81
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5760481999999994e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1346289204400000e+02
$End
$SCF_Timings
   &GeometryIndex 81
   &TOTAL [&Type "Double"]       9.6470130000000012e+00
   &PREP [&Type "Double"]       1.0816500000000000e+00
   &FOCK [&Type "Double"]       7.7779369999999988e+00
   &DENS [&Type "Double"]       7.3107999999999507e-02
   &ETOT [&Type "Double"]       6.0088799999999942e-01
   &POP [&Type "Double"]       1.9602800000000009e-01
   &TRAFO [&Type "Double"]       3.5250999999998811e-02
   &DIIS [&Type "Double"]       4.5473000000000319e-02
   &SOSCF [&Type "Double"]       2.5956399999999924e-01
   &XC [&Type "Double"]       1.3658950000000027e+00
   &FOCKSTART [&Type "Double"]       3.0801999999999108e-02
   &SOLV [&Type "Double"]       6.2392600000000176e-01
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              C      1.031713603812    5.946033851182    3.347698935288
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              H      2.571601557932    5.299432191025    6.901260587475
              H      3.492634291235    8.045836758169    5.537046424405
              H      0.635941981311    7.661686950144    2.312669724840
              H      1.976596955624    4.528570034745    0.392599913516
              Cu     4.292722783404    4.362615713932    2.098210837980
$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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1358245116834986e-01
1                                     -2.0192383978069461e-01
2                                      9.3369805025561803e-02
3                                     -2.0775795881353076e-01
4                                     -1.4083718988914740e-01
5                                     -1.2358419896784589e-01
6                                      1.4953012263469123e-01
7                                      1.5099484947992559e-01
8                                      1.4861191344061142e-01
9                                      1.4991602348491750e-01
10                                     1.4867949803793545e-01
11                                     1.8362364021186028e-01
12                                    -4.3491279310845421e-01
13                                     2.9190826699479888e-01
14                                     2.9575395127282511e-01
15                                     1.9783254413024842e-01
16                                    -9.8643858287525976e-02
17                                     5.1102167530200404e-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                                     -1.2346488147225543e-01
1                                     -8.6242974811441719e-02
2                                     -1.5288636225925512e-01
3                                     -9.4249889446902380e-02
4                                     -1.2399506025381690e-01
5                                     -1.1659401235260525e-01
6                                      1.5437617100729806e-01
7                                      1.5383223443800698e-01
8                                      1.5892748736808515e-01
9                                      1.5824236158706395e-01
10                                     1.5408997263628676e-01
11                                    -1.8279483178526501e-01
12                                     4.9650165134972113e-02
13                                     1.9783540051348381e-01
14                                     2.0477825505231306e-01
15                                     1.7149295808715159e-01
16                                     3.6239066090397065e-02
17                                     4.4076394046627598e-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"] 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                                      1.4239819703415564e+00
1                                      1.3834508165260626e+00
2                                      9.7153877158273905e-01
3                                      1.3487967838089605e+00
4                                      9.6827736858802038e-01
5                                      1.2962025121627772e+00
6                                      1.0240569563848259e+00
7                                      1.4470970921884874e+00
8                                      9.6606190915252910e-01
9                                      1.3802935156646268e+00
10                                     9.6908365683325881e-01
11                                     9.6572220286615640e-01
12                                     1.0000604963712121e+00
13                                     9.7915183653489446e-01
14                                     2.4085672141441178e-01
15                                     4.7101710614652670e-01
16                                     8.9662568851333568e-01
17                                     8.9622799944239318e-01
18                                     2.9291485675687184e-01
19                                     6.4299780960931918e-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                                      6.1135824511683472e+00
1                                      6.2019238397806999e+00
2                                      5.9066301949744364e+00
3                                      6.2077579588135325e+00
4                                      6.1408371898891456e+00
5                                      6.1235841989678468e+00
6                                      8.5046987736530855e-01
7                                      8.4900515052007497e-01
8                                      8.5138808655938891e-01
9                                      8.5008397651508261e-01
10                                     8.5132050196206444e-01
11                                     5.8163763597881397e+00
12                                     7.4349127931084507e+00
13                                     7.0809173300520156e-01
14                                     7.0424604872717467e-01
15                                     8.0216745586975147e-01
16                                     1.0986438582875260e+00
17                                     2.8488978324698024e+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                                     -1.1358245116834720e-01
1                                     -2.0192383978069994e-01
2                                      9.3369805025563579e-02
3                                     -2.0775795881353254e-01
4                                     -1.4083718988914562e-01
5                                     -1.2358419896784678e-01
6                                      1.4953012263469145e-01
7                                      1.5099484947992503e-01
8                                      1.4861191344061109e-01
9                                      1.4991602348491739e-01
10                                     1.4867949803793556e-01
11                                     1.8362364021186028e-01
12                                    -4.3491279310845066e-01
13                                     2.9190826699479844e-01
14                                     2.9575395127282533e-01
15                                     1.9783254413024853e-01
16                                    -9.8643858287525976e-02
17                                     5.1102167530197562e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8709070812715485e+00
1                                      3.9579630004295403e+00
2                                      3.6969680242738594e+00
3                                      3.9154948208935476e+00
4                                      3.9164919443178370e+00
5                                      3.8884822024406303e+00
6                                      9.6407690785900280e-01
7                                      9.6303864862141464e-01
8                                      9.6797993990396325e-01
9                                      9.7458441471750368e-01
10                                     9.6588450292819505e-01
11                                     3.7462059927862885e+00
12                                     3.2140843998164623e+00
13                                     9.2797507260541523e-01
14                                     9.2235890479777138e-01
15                                     9.6554967177107787e-01
16                                     1.0127139959520581e+00
17                                     1.5332378180266844e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8709070812714703e+00
1                                      3.9579630004296487e+00
2                                      3.6969680242739607e+00
3                                      3.9154948208936151e+00
4                                      3.9164919443177411e+00
5                                      3.8884822024406196e+00
6                                      9.6407690785897193e-01
7                                      9.6303864862144362e-01
8                                      9.6797993990396081e-01
9                                      9.7458441471750834e-01
10                                     9.6588450292820172e-01
11                                     3.7462059927864253e+00
12                                     3.2140843998165352e+00
13                                     9.2797507260542833e-01
14                                     9.2235890479778360e-01
15                                     9.6554967177110385e-01
16                                     1.0127139959520695e+00
17                                     1.5332378180267057e+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                                     -1.9670863990995774e+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"]      -1.9670863990995774e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849547144060097e+01
   &eCorr [&Type "Double"]      -3.8573434576926093e+00
   &eXC [&Type "Double"]      -9.2706890601752704e+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"]      -9.5578071000000001e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1370379421700000e+02
$End
$SCF_Timings
   &GeometryIndex 87
   &TOTAL [&Type "Double"]       7.1860210000000002e+00
   &PREP [&Type "Double"]       1.0302570000000000e+00
   &FOCK [&Type "Double"]       5.9537269999999989e+00
   &DENS [&Type "Double"]       7.0851999999999471e-02
   &ETOT [&Type "Double"]       4.2132999999998866e-02
   &POP [&Type "Double"]       1.9784199999999963e-01
   &TRAFO [&Type "Double"]       3.4553000000000722e-02
   &DIIS [&Type "Double"]       4.5653999999999861e-02
   &SOSCF [&Type "Double"]       2.2714400000000134e-01
   &XC [&Type "Double"]       1.0712630000000001e+00
   &FOCKSTART [&Type "Double"]       2.0759000000000860e-02
   &SOLV [&Type "Double"]       5.2497599999999989e-01
   &SOLV_INIT [&Type "Double"]       8.8849000000000067e-02
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.6212999999999624e-02
   &INT_DENS [&Type "Double"]       5.6178000000001838e-02
   &INT_DENSIO [&Type "Double"]       1.3532459440000000e+03
   &INT_FUNC [&Type "Double"]       5.4420000000015012e-03
   &INT_POT [&Type "Double"]       5.5939999999993661e-02
   &INT_POTIO [&Type "Double"]       2.3450000000069249e-03
   &INT_SUM [&Type "Double"]       1.3309999999995270e-03
   &SPLITRIJ [&Type "Double"]       4.1642699999999966e-01
   &COSX [&Type "Double"]       4.3757020000000004e+00
$End
$VdW_Correction
   &GeometryIndex 87
   &vdW [&Type "Double"]      -3.5758430661904983e-02
$End
$Single_Point_Data
   &GeometryIndex 87
   &FinalEnergy [&Type "Double"]      -1.9671221575302393e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 87
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6708483882575575e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0729916266551474e+01
1                                      1.4679702242883028e+00
2                                     -6.1096437035043216e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8398395268808159e+01
1                                     -3.3232531513892161e-01
2                                      6.7481980006968980e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3315209977433149e+00
1                                      1.1356449091493812e+00
2                                      6.3855429719257639e-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 88
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.615215185086    3.517241939121    3.104301028707
              C     -3.464064415115    4.949218806362    2.654353356003
              C     -1.181579984167    4.320756701251    3.820902725126
              C     -1.071644759088    2.223152960210    5.420862312355
              C     -3.224718120015    0.795225954039    5.865600121899
              C     -5.500391169323    1.439308309723    4.711089818492
              H     -7.379900277054    4.025037119777    2.204409361266
              H     -7.176109557563    0.319967351516    5.059946111813
              H     -3.549119033786    6.566738881756    1.403122198459
              H      0.691873354084    1.669459951522    6.301324290235
              H     -3.126930360698   -0.827520746617    7.106065813747
              C      1.033317434540    5.943910864213    3.344652340598
              N      2.840545612469    6.269614286867    5.277927051560
              H      2.575195566027    5.299687148330    6.900916923209
              H      3.496393431832    8.044733241414    5.534875297853
              H      0.638131978400    7.659106936187    2.308641430531
              H      1.956964433986    4.542470133924    0.418724021512
              Cu     4.289145012117    4.360712758417    2.097274434955
$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                                     -1.1368274644887588e-01
1                                     -2.0257111787446203e-01
2                                      9.3467565671049968e-02
3                                     -2.0794892220009586e-01
4                                     -1.4087760270023164e-01
5                                     -1.2416857965780714e-01
6                                      1.4934899360195097e-01
7                                      1.5077033732731238e-01
8                                      1.4835476886252508e-01
9                                      1.4971770437551457e-01
10                                     1.4851649357515262e-01
11                                     1.7944834307732282e-01
12                                    -4.3728135822946967e-01
13                                     2.9166646085679138e-01
14                                     2.9539752388644147e-01
15                                     1.9810060524454420e-01
16                                    -9.4033426544268828e-02
17                                     5.1577495717628707e-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                                     -1.2372190581681330e-01
1                                     -8.6781179037100920e-02
2                                     -1.5316973651171573e-01
3                                     -9.4725019132844146e-02
4                                     -1.2426366878256356e-01
5                                     -1.1720716869250047e-01
6                                      1.5429664484143291e-01
7                                      1.5372681730450177e-01
8                                      1.5882233867987916e-01
9                                      1.5817012081124882e-01
10                                     1.5401440864051930e-01
11                                    -1.8565256057086010e-01
12                                     4.7694517358655375e-02
13                                     1.9752775854474436e-01
14                                     2.0440748514481910e-01
15                                     1.7131420316134771e-01
16                                     4.2507136834866954e-02
17                                     4.4303980722207825e-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"] 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                                      1.3834951108835172e+00
2                                      9.7163388739525514e-01
3                                      1.3495564837393785e+00
4                                      9.6838565960567213e-01
5                                      1.2970986310364254e+00
6                                      1.0219753748819591e+00
7                                      1.4466976677909058e+00
8                                      9.6619690732642682e-01
9                                      1.3807180823548904e+00
10                                     9.6915303089500948e-01
11                                     9.6582889369667557e-01
12                                     9.9705660086202552e-01
13                                     9.7978437253924566e-01
14                                     2.5055788992532063e-01
15                                     4.7133570972514771e-01
16                                     8.9690511996213085e-01
17                                     8.9654209476807112e-01
18                                     2.9201400147701617e-01
19                                     6.3514604588430168e-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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3                                      6.2079489222000941e+00
4                                      6.1408776027002308e+00
5                                      6.1241685796578080e+00
6                                      8.5065100639804903e-01
7                                      8.4922966267268762e-01
8                                      8.5164523113747470e-01
9                                      8.5028229562448521e-01
10                                     8.5148350642484649e-01
11                                     5.8205516569226772e+00
12                                     7.4372813582294723e+00
13                                     7.0833353914320885e-01
14                                     7.0460247611355853e-01
15                                     8.0189939475545646e-01
16                                     1.0940334265442686e+00
17                                     2.8484225042823706e+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                                     -2.0257111787446203e-01
2                                      9.3467565671049968e-02
3                                     -2.0794892220009409e-01
4                                     -1.4087760270023075e-01
5                                     -1.2416857965780803e-01
6                                      1.4934899360195097e-01
7                                      1.5077033732731238e-01
8                                      1.4835476886252530e-01
9                                      1.4971770437551479e-01
10                                     1.4851649357515351e-01
11                                     1.7944834307732282e-01
12                                    -4.3728135822947234e-01
13                                     2.9166646085679115e-01
14                                     2.9539752388644147e-01
15                                     1.9810060524454354e-01
16                                    -9.4033426544268606e-02
17                                     5.1577495717629418e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8709500956871175e+00
1                                      3.9586550918250589e+00
2                                      3.6951194232923825e+00
3                                      3.9153622021424290e+00
4                                      3.9164844597572621e+00
5                                      3.8884363725730307e+00
6                                      9.6410328759178987e-01
7                                      9.6308768470313677e-01
8                                      9.6803703839817268e-01
9                                      9.7469992229304503e-01
10                                     9.6590695839493290e-01
11                                     3.7512929191682733e+00
12                                     3.2099103556149409e+00
13                                     9.2811578899171698e-01
14                                     9.2250807247613065e-01
15                                     9.6541363832315252e-01
16                                     1.0134095284122095e+00
17                                     1.5230591944893561e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8709500956870535e+00
1                                      3.9586550918249852e+00
2                                      3.6951194232925140e+00
3                                      3.9153622021425187e+00
4                                      3.9164844597574984e+00
5                                      3.8884363725732456e+00
6                                      9.6410328759174879e-01
7                                      9.6308768470316997e-01
8                                      9.6803703839819111e-01
9                                      9.7469992229305569e-01
10                                     9.6590695839498553e-01
11                                     3.7512929191684234e+00
12                                     3.2099103556148947e+00
13                                     9.2811578899169778e-01
14                                     9.2250807247611299e-01
15                                     9.6541363832316551e-01
16                                     1.0134095284122098e+00
17                                     1.5230591944893064e+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 88
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863062831215e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &eExchange [&Type "Double"]      -8.8851338352951316e+01
   &eCorr [&Type "Double"]      -3.8575474639576752e+00
   &eXC [&Type "Double"]      -9.2708885816908989e+01
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5586740000000003e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1337622298700001e+02
$End
$SCF_Timings
   &GeometryIndex 88
   &TOTAL [&Type "Double"]       1.1499371000000000e+01
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   &DENS [&Type "Double"]       1.2832599999999950e-01
   &ETOT [&Type "Double"]       7.2944999999999816e-02
   &POP [&Type "Double"]       1.9634399999999985e-01
   &TRAFO [&Type "Double"]       3.5557000000000727e-02
   &DIIS [&Type "Double"]       4.6647000000000105e-02
   &SOSCF [&Type "Double"]       4.2134900000000286e-01
   &XC [&Type "Double"]       1.9275180000000038e+00
   &FOCKSTART [&Type "Double"]       3.6478000000002453e-02
   &SOLV [&Type "Double"]       1.7699430000000009e+00
   &SOLV_INIT [&Type "Double"]       9.1388000000000025e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       3.0000000021956907e-06
   &INT_BF [&Type "Double"]       9.9252999999991598e-02
   &INT_DENS [&Type "Double"]       9.9225000000016550e-02
   &INT_DENSIO [&Type "Double"]       3.1023835629999994e+03
   &INT_FUNC [&Type "Double"]       9.0279999999745009e-03
   &INT_POT [&Type "Double"]       9.3967999999990059e-02
   &INT_POTIO [&Type "Double"]       4.5520000000145444e-03
   &INT_SUM [&Type "Double"]       1.4270000000013994e-03
   &SPLITRIJ [&Type "Double"]       6.7470400000000041e-01
   &COSX [&Type "Double"]       5.7275110000000016e+00
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$VdW_Correction
   &GeometryIndex 88
   &vdW [&Type "Double"]      -3.5775730193766425e-02
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$Single_Point_Data
   &GeometryIndex 88
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   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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4                                      6.9970081373720841e-05
5                                     -1.1754844107955672e-04
6                                      5.0997882803995856e-04
7                                      4.7633972850365190e-05
8                                     -5.0061315916113275e-04
9                                     -2.6026670115030263e-05
10                                    -1.2239249806849983e-04
11                                     8.7172337827934191e-05
12                                     1.1637303515052400e-04
13                                     2.7563086942149749e-05
14                                     7.0614406209512843e-05
15                                    -6.3325282306685767e-06
16                                     5.0380309553719967e-05
17                                    -3.5146446486284283e-05
18                                     8.5861951920030116e-06
19                                    -1.9857390922098264e-06
20                                    -4.9918202544136064e-06
21                                     1.0121440934770284e-06
22                                     1.0683457299537639e-06
23                                     2.1026840003241686e-07
24                                     1.6862154845640408e-06
25                                    -3.0361818615530603e-05
26                                    -2.4926995924045474e-05
27                                    -1.1250018547010406e-05
28                                    -2.6629498386550256e-05
29                                    -5.9953958261671578e-06
30                                     7.5039624511854934e-06
31                                     1.4388547655638123e-05
32                                     1.2735861954039251e-05
33                                     5.9694413351799318e-04
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37                                     5.6441357454309977e-05
38                                     1.1753261747285580e-04
39                                     1.0799451494720530e-04
40                                    -3.1696200169782472e-05
41                                     8.6314128319802145e-05
42                                     1.4732903752959179e-04
43                                     3.5717334061762109e-05
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50                                     1.6275241332298063e-03
51                                    -1.5077321878462085e-03
52                                     5.0085297645725434e-04
53                                    -5.2040746124394090e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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              C     -3.465426003385    4.950495189735    2.655846544282
              C     -1.182016059460    4.321520272154    3.820207861967
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              C      1.034859092052    5.943234562897    3.340728438363
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              H      3.491848495943    8.044855925569    5.535008537027
              H      0.639713497259    7.661291526081    2.309330279135
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$SCF_Energy
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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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$VdW_Correction
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$Single_Point_Data
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                                                         0

0                                     -1.9670863429705746e+03
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                                                         0

0                                                        1
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.621982362666    3.526136272602    3.118153297727
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              C     -1.068398755233    2.215843710278    5.404779123365
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              H     -7.177828837784    0.323744587079    5.069492751611
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              H      0.699419253546    1.655870046616    6.272747300912
              H     -3.119297839504   -0.838322130173    7.089080550512
              C      1.035668339780    5.938165022602    3.330286094177
              N      2.832095496866    6.278011813889    5.274479749059
              H      2.545947155578    5.321712246230    6.902078073325
              H      3.470171639689    8.059919024869    5.529006091602
              H      0.637802135013    7.651646957173    2.292077813645
              H      1.997515907644    4.510693363103    0.429356958206
              Cu     4.328713983405    4.348458112785    2.128580944683
$End
$SCF_Energy
   &GeometryIndex 93
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863589134030e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 93
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863589134030e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850136252390882e+01
   &eCorr [&Type "Double"]      -3.8573117208576440e+00
   &eXC [&Type "Double"]      -9.2707447973248520e+01
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$End
$Solvation_Details
   &GeometryIndex 93
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5411996999999998e-02
   &NPoints [&Type "Integer"] 1637
   &SurfaceArea [&Type "Double"]       6.1358970115800003e+02
$End
$SCF_Timings
   &GeometryIndex 93
   &TOTAL [&Type "Double"]       1.7667100000000001e+01
   &PREP [&Type "Double"]       1.1006899999999999e+00
   &FOCK [&Type "Double"]       1.6345168000000005e+01
   &DENS [&Type "Double"]       8.3476999999998469e-02
   &ETOT [&Type "Double"]       5.4581000000001545e-02
   &TRAFO [&Type "Double"]       3.6986000000002406e-02
   &DIIS [&Type "Double"]       4.6871999999999581e-02
   &SOSCF [&Type "Double"]       2.7719599999999733e-01
   &XC [&Type "Double"]       5.2192730000000020e+00
   &FOCKSTART [&Type "Double"]       3.3178000000003038e-02
   &SOLV [&Type "Double"]       2.6206450000000014e+00
   &SOLV_INIT [&Type "Double"]       9.7962999999999911e-02
   &INT_PREP [&Type "Double"]       3.0000000021956907e-06
   &INT_BF [&Type "Double"]       7.0002000000005005e-02
   &INT_DENS [&Type "Double"]       6.8514000000011954e-02
   &INT_DENSIO [&Type "Double"]       3.9203876219999993e+03
   &INT_FUNC [&Type "Double"]       6.5900000000000958e-03
   &INT_POT [&Type "Double"]       6.4852000000001908e-02
   &INT_POTIO [&Type "Double"]       4.3349999999797717e-03
   &INT_SUM [&Type "Double"]       1.6930000000030532e-03
   &SPLITRIJ [&Type "Double"]       5.0016900000000142e-01
   &COSX [&Type "Double"]       7.7117590000000060e+00
$End
$VdW_Correction
   &GeometryIndex 93
   &vdW [&Type "Double"]      -3.5745455700135750e-02
$End
$Single_Point_Data
   &GeometryIndex 93
   &FinalEnergy [&Type "Double"]      -1.9671221043691032e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 93
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2399387317941235e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -7.0618297068092721e-07
1                                      1.9485977143634917e-05
2                                     -6.8180653413409006e-06
3                                      3.3620591174792977e-05
4                                     -2.7248857575264674e-05
5                                      9.1927509766323909e-06
6                                     -2.8202782684057508e-04
7                                      1.0243534336921818e-04
8                                      2.9184890893199230e-05
9                                      8.5524149623713501e-05
10                                     7.2909077683254052e-05
11                                    -4.5966628211061011e-05
12                                    -3.4343091314035265e-05
13                                    -5.2996795235347224e-06
14                                     6.0497325162994038e-06
15                                     2.7725760268071517e-06
16                                    -2.7341778094663931e-05
17                                     2.9216794393463262e-05
18                                     1.8800165231040679e-06
19                                    -3.7468894283225923e-06
20                                     9.8747958897492003e-07
21                                     5.5118448800929251e-06
22                                    -1.2392292987370814e-06
23                                     4.8778910045205656e-06
24                                    -5.2963865146064652e-06
25                                    -2.7071382505766629e-06
26                                    -4.6261204044948116e-06
27                                    -1.5416094817947266e-05
28                                    -2.4426062679503053e-05
29                                     1.8338449413283402e-05
30                                     1.3758874873365552e-05
31                                     5.9718180475046149e-06
32                                     1.1244141500909910e-05
33                                     3.9483522408820639e-04
34                                    -4.4739002009135982e-04
35                                    -8.0271101288975351e-04
36                                     2.6379489285508422e-04
37                                     9.1320572420361314e-05
38                                     3.0509821449071974e-04
39                                    -2.0156899466563990e-05
40                                    -5.0647693020257193e-06
41                                    -2.1981969111493005e-05
42                                    -1.6747361333736458e-05
43                                     4.8821773752972283e-06
44                                    -2.4292031074104746e-05
45                                    -2.1241513245825298e-04
46                                     4.3003323089107993e-05
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48                                     4.8523392439505991e-06
49                                     9.3476096792126205e-05
50                                     3.4613828952717183e-04
51                                    -2.1944158739809166e-04
52                                     1.1097996895822751e-04
53                                     2.2885422367932237e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 94
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   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.622283750636    3.526871377574    3.119259433772
              C     -3.470919970206    4.957183662989    2.662867273261
              C     -1.183131220368    4.319527342388    3.813281644100
              C     -1.068072585713    2.215082737249    5.403852239988
              C     -3.220861963128    0.788812678908    5.854775561272
              C     -5.502065457610    1.441846827102    4.716117390668
              H     -7.391226688647    4.041791609170    2.231843527765
              H     -7.177618786867    0.323642093496    5.069414678521
              H     -3.560728371958    6.580648492338    1.419713381515
              H      0.700230498915    1.654830167056    6.270672718751
              H     -3.118537758795   -0.839962693066    7.086977887924
              C      1.034807010288    5.938514643012    3.330795710195
              N      2.831412203603    6.278995042705    5.273953304283
              H      2.543336764372    5.325409406239    6.902897597364
              H      3.469343422163    8.061212935719    5.527185543145
              H      0.638928376800    7.649637607695    2.288108431774
              H      1.998869151528    4.510493459112    0.430872318153
              Cu     4.330413087821    4.344285208327    2.132399995869
$End
$SCF_Energy
   &GeometryIndex 94
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863606358289e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 94
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863606358289e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850214291126179e+01
   &eCorr [&Type "Double"]      -3.8572999744253900e+00
   &eXC [&Type "Double"]      -9.2707514265551566e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 94
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5385191999999994e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1355935130099999e+02
$End
$SCF_Timings
   &GeometryIndex 94
   &TOTAL [&Type "Double"]       8.2330869999999994e+00
   &PREP [&Type "Double"]       1.1004330000000000e+00
   &FOCK [&Type "Double"]       6.9532910000000001e+00
   &DENS [&Type "Double"]       8.2533999999998997e-02
   &ETOT [&Type "Double"]       4.9545000000001949e-02
   &TRAFO [&Type "Double"]       4.4998999999998901e-02
   &DIIS [&Type "Double"]       4.6924999999999883e-02
   &SOSCF [&Type "Double"]       2.5895099999999971e-01
   &XC [&Type "Double"]       1.3440700000000010e+00
   &FOCKSTART [&Type "Double"]       2.3814000000000446e-02
   &SOLV [&Type "Double"]       6.3001599999999902e-01
   &SOLV_INIT [&Type "Double"]       8.9274999999999882e-02
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.9331999999996619e-02
   &INT_DENS [&Type "Double"]       7.0790000000001907e-02
   &INT_DENSIO [&Type "Double"]       1.8014967270000002e+03
   &INT_FUNC [&Type "Double"]       6.3139999999946017e-03
   &INT_POT [&Type "Double"]       6.0816999999998789e-02
   &INT_POTIO [&Type "Double"]       2.9470000000075824e-03
   &INT_SUM [&Type "Double"]       9.6300000000004715e-04
   &SPLITRIJ [&Type "Double"]       4.9749100000000013e-01
   &COSX [&Type "Double"]       4.8337420000000000e+00
$End
$VdW_Correction
   &GeometryIndex 94
   &vdW [&Type "Double"]      -3.5746651591804957e-02
$End
$Single_Point_Data
   &GeometryIndex 94
   &FinalEnergy [&Type "Double"]      -1.9671221072874207e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 94
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.7020723389106165e-04
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -9.5528505443558316e-06
1                                     -8.3690658020147522e-06
2                                      7.8835713939857889e-06
3                                      2.7544094111206898e-05
4                                      2.1957266438860402e-05
5                                      5.3815765911775624e-06
6                                     -1.1065511632501394e-04
7                                      1.1373730221559104e-04
8                                     -5.4786509572207171e-05
9                                      4.4522313089537984e-05
10                                     2.0458054702001500e-05
11                                    -6.6945217359365861e-06
12                                    -4.5326318233258260e-06
13                                    -7.1124641326734115e-06
14                                     1.3664452933843951e-05
15                                     4.2888170663116600e-06
16                                     1.5674157122366143e-06
17                                     5.2066180804939894e-06
18                                     8.2406288264843348e-07
19                                    -4.5835921528273894e-06
20                                     1.3244554487732622e-06
21                                     1.3088743476023443e-06
22                                    -1.0890891525896780e-06
23                                     7.6759820647519925e-06
24                                    -8.3425603949381318e-06
25                                    -6.7151570297391933e-06
26                                    -6.2842254471426264e-06
27                                    -6.6795486306258284e-06
28                                    -1.4807313374620235e-05
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31                                     3.9315893265325747e-06
32                                     8.6690727939758112e-06
33                                     1.8247679841462526e-04
34                                    -3.3546197616311324e-04
35                                    -4.3155315748309232e-04
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41                                    -8.1020052728148027e-06
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44                                    -7.9761186065292538e-06
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51                                    -8.2654022354190044e-05
52                                     8.8728043344550220e-05
53                                     1.0388599357416311e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$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     -5.622144816662    3.526570247597    3.118928309903
              C     -3.471014553476    4.957372777201    2.663013264378
              C     -1.183214285565    4.320144479977    3.813790578553
              C     -1.068131577469    2.215659786284    5.404397088466
              C     -3.220630927711    0.788858522646    5.854721294342
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              H     -7.391061814406    4.041169415858    2.231274038908
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              H     -3.118274265599   -0.839994898490    7.086811520498
              C      1.034274371001    5.939572538216    3.331633770610
              N      2.831389912406    6.278722244350    5.273656059743
              H      2.543371414289    5.325557284534    6.902880946366
              H      3.470889884372    8.060436033930    5.526732394928
              H      0.640260411916    7.650349895595    2.287788065969
              H      1.996628271116    4.510739754230    0.431542711346
              Cu     4.329120093313    4.342491972793    2.132263795936
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 95
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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                                     -1.1321548619410216e-01
1                                     -2.0393762948031924e-01
2                                      8.3877338029770598e-02
3                                     -2.0641477756753623e-01
4                                     -1.4042154195453627e-01
5                                     -1.2407030938703834e-01
6                                      1.4943341213687189e-01
7                                      1.5086511382897461e-01
8                                      1.4847241768102304e-01
9                                      1.5069882420848257e-01
10                                     1.4855671062761400e-01
11                                     1.9482540492978551e-01
12                                    -4.4219534488857182e-01
13                                     2.9127209397741927e-01
14                                     2.9484892469953117e-01
15                                     1.9885537816248355e-01
16                                    -9.3280585997368437e-02
17                                     5.1183005718732488e-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 95
   &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                                     -1.2362885449364747e-01
1                                     -8.6800769573867953e-02
2                                     -1.5356269494511299e-01
3                                     -9.4624115152339705e-02
4                                     -1.2414664034240896e-01
5                                     -1.1700150425060141e-01
6                                      1.5431648969144363e-01
7                                      1.5377246264632627e-01
8                                      1.5878370949081999e-01
9                                      1.5847121276355824e-01
10                                     1.5403964133625370e-01
11                                    -1.8185510732499921e-01
12                                     4.6257390607367554e-02
13                                     1.9751496173442362e-01
14                                     2.0422254530416872e-01
15                                     1.7091338687669122e-01
16                                     4.3566073175234421e-02
17                                     4.3976181245638912e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 95
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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                                      1.4231543251437377e+00
1                                      1.3843601899043692e+00
2                                      9.7150393996225981e-01
3                                      1.3509016956439748e+00
4                                      9.6815652602057845e-01
5                                      1.2962501461208980e+00
6                                      1.0274669856252034e+00
7                                      1.4476233565307859e+00
8                                      9.6596794261001562e-01
9                                      1.3800327166067767e+00
10                                     9.6916150605213391e-01
11                                     9.6575727265104638e-01
12                                     9.9163290930090964e-01
13                                     9.7842894977914807e-01
14                                     2.4930108328186806e-01
15                                     4.5775734728962048e-01
16                                     8.9714654301471386e-01
17                                     8.9684123911063152e-01
18                                     2.9470442296701949e-01
19                                     6.2998834777487511e-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                                      6.1132154861941030e+00
1                                      6.2039376294803219e+00
2                                      5.9161226619702294e+00
3                                      6.2064147775675416e+00
4                                      6.1404215419545380e+00
5                                      6.1240703093870410e+00
6                                      8.5056658786312778e-01
7                                      8.4913488617102550e-01
8                                      8.5152758231897652e-01
9                                      8.4930117579151720e-01
10                                     8.5144328937238600e-01
11                                     5.8051745950702172e+00
12                                     7.4421953448885718e+00
13                                     7.0872790602258051e-01
14                                     7.0515107530046928e-01
15                                     8.0114462183751667e-01
16                                     1.0932805859973682e+00
17                                     2.8488169942812675e+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                                     -1.1321548619410304e-01
1                                     -2.0393762948032190e-01
2                                      8.3877338029770598e-02
3                                     -2.0641477756754156e-01
4                                     -1.4042154195453804e-01
5                                     -1.2407030938704100e-01
6                                      1.4943341213687222e-01
7                                      1.5086511382897450e-01
8                                      1.4847241768102348e-01
9                                      1.5069882420848280e-01
10                                     1.4855671062761400e-01
11                                     1.9482540492978284e-01
12                                    -4.4219534488857182e-01
13                                     2.9127209397741949e-01
14                                     2.9484892469953072e-01
15                                     1.9885537816248333e-01
16                                    -9.3280585997368215e-02
17                                     5.1183005718732488e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8705466646114850e+00
1                                      3.9596456415801828e+00
2                                      3.7128974269891950e+00
3                                      3.9121591432270453e+00
4                                      3.9163992573981758e+00
5                                      3.8888334659794657e+00
6                                      9.6409440995060458e-01
7                                      9.6309026169084622e-01
8                                      9.6816329054660377e-01
9                                      9.7447735957081527e-01
10                                     9.6593144405254949e-01
11                                     3.7328474972055741e+00
12                                     3.2080573635567902e+00
13                                     9.2837665548184911e-01
14                                     9.2294102851562609e-01
15                                     9.6381481449914674e-01
16                                     1.0129235448066083e+00
17                                     1.5107070753638610e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8705466646116049e+00
1                                      3.9596456415802841e+00
2                                      3.7128974269890573e+00
3                                      3.9121591432269387e+00
4                                      3.9163992573980781e+00
5                                      3.8888334659794799e+00
6                                      9.6409440995061391e-01
7                                      9.6309026169085488e-01
8                                      9.6816329054662864e-01
9                                      9.7447735957080006e-01
10                                     9.6593144405251763e-01
11                                     3.7328474972055972e+00
12                                     3.2080573635569642e+00
13                                     9.2837665548187287e-01
14                                     9.2294102851564763e-01
15                                     9.6381481449914863e-01
16                                     1.0129235448066389e+00
17                                     1.5107070753641167e+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                                     -1.9670863529336189e+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"]      -1.9670863529336189e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850335462989747e+01
   &eCorr [&Type "Double"]      -3.8573059010242319e+00
   &eXC [&Type "Double"]      -9.2707641364013980e+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"]      -9.5385443000000000e-02
   &NPoints [&Type "Integer"] 1636
   &SurfaceArea [&Type "Double"]       6.1352563454000006e+02
$End
$SCF_Timings
   &GeometryIndex 95
   &TOTAL [&Type "Double"]       8.5149629999999998e+00
   &PREP [&Type "Double"]       1.2193370000000001e+00
   &FOCK [&Type "Double"]       7.1815450000000016e+00
   &DENS [&Type "Double"]       7.4592000000000880e-02
   &ETOT [&Type "Double"]       4.6019999999999062e-02
   &POP [&Type "Double"]       2.9521300000000039e-01
   &TRAFO [&Type "Double"]       4.3003999999999820e-02
   &DIIS [&Type "Double"]       5.2369999999999806e-02
   &SOSCF [&Type "Double"]       2.5676899999999936e-01
   &XC [&Type "Double"]       1.1708250000000002e+00
   &FOCKSTART [&Type "Double"]       2.2087999999999441e-02
   &SOLV [&Type "Double"]       6.4991800000000044e-01
   &SOLV_INIT [&Type "Double"]       1.1656400000000011e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.7843000000001670e-02
   &INT_DENS [&Type "Double"]       8.4195000000003795e-02
   &INT_DENSIO [&Type "Double"]       1.6340703220000000e+03
   &INT_FUNC [&Type "Double"]       7.5169999999968873e-03
   &INT_POT [&Type "Double"]       8.7051000000001544e-02
   &INT_POTIO [&Type "Double"]       2.9729999999927870e-03
   &INT_SUM [&Type "Double"]       3.6699999999934008e-04
   &SPLITRIJ [&Type "Double"]       4.4972899999999982e-01
   &COSX [&Type "Double"]       4.5942079999999992e+00
$End
$VdW_Correction
   &GeometryIndex 95
   &vdW [&Type "Double"]      -3.5749199361098841e-02
$End
$Single_Point_Data
   &GeometryIndex 95
   &FinalEnergy [&Type "Double"]      -1.9671221021329800e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 95
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6604170337393920e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0864040203057183e+01
1                                      1.3902379649724523e+00
2                                     -6.0334458133666358e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8534687880014832e+01
1                                     -2.5640313987785701e-01
2                                      6.6387185931532535e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3293523230423503e+00
1                                      1.1338348250945953e+00
2                                      6.0527277978661775e-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 96
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.621073339327    3.525775978255    3.117035371200
              C     -3.469605363744    4.955829492181    2.660363121019
              C     -1.181989376018    4.318760234129    3.811595210613
              C     -1.067445137966    2.215197813522    5.403461168886
              C     -3.220281017546    0.789142418609    5.854540019827
              C     -5.501205737895    1.441578758610    4.714948489117
              H     -7.389840995270    4.040249835094    2.229010845237
              H     -7.176832747888    0.323541684147    5.068429872624
              H     -3.559114286163    6.578645302906    1.416357662380
              H      0.700748577387    1.655636962393    6.270960222688
              H     -3.118338863154   -0.839003397474    7.087600152660
              C      1.035870116263    5.937432224896    3.328604497845
              N      2.834318571203    6.277758567515    5.272478174450
              H      2.546948869222    5.325797842781    6.902522284977
              H      3.474637807945    8.059317531683    5.524574310399
              H      0.642437899168    7.647754688849    2.283793673709
              H      1.977097941551    4.524834519615    0.457484730109
              Cu     4.325561043794    4.340572140303    2.131228830581
$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                                     -1.1324150557925705e-01
1                                     -2.0457354306670350e-01
2                                      8.3934028808862138e-02
3                                     -2.0664178774812658e-01
4                                     -1.4044447444540875e-01
5                                     -1.2469785506193709e-01
6                                      1.4925743153112159e-01
7                                      1.5061725345131960e-01
8                                      1.4820638081499093e-01
9                                      1.5048681434517375e-01
10                                     1.4839065117903516e-01
11                                     1.9060744189345957e-01
12                                    -4.4456439981171147e-01
13                                     2.9102552447399166e-01
14                                     2.9449013883181741e-01
15                                     1.9907091514097397e-01
16                                    -8.8489161607725908e-02
17                                     5.1656614685092350e-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                                     -1.2387980720921021e-01
1                                     -8.7332320199954516e-02
2                                     -1.5383274697458393e-01
3                                     -9.5112095748201675e-02
4                                     -1.2441867821707220e-01
5                                     -1.1760497188049879e-01
6                                      1.5423193881001362e-01
7                                      1.5366232726691054e-01
8                                      1.5867253738435227e-01
9                                      1.5839629646269671e-01
10                                     1.5396109362606758e-01
11                                    -1.8482637471354924e-01
12                                     4.4315983132413805e-02
13                                     1.9720475729578313e-01
14                                     2.0384862013441607e-01
15                                     1.7073661354077785e-01
16                                     4.9926092039016101e-02
17                                     4.4205073525137450e-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"] 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                                      1.4232148091917318e+00
1                                      1.3843952430492812e+00
2                                      9.7157019487695684e-01
3                                      1.3517356047902904e+00
4                                      9.6826108839752423e-01
5                                      1.2970720320234410e+00
6                                      1.0253796169206508e+00
7                                      1.4472020724680184e+00
8                                      9.6614684849844401e-01
9                                      1.3804115048702572e+00
10                                     9.6924433093984641e-01
11                                     9.6590045450194884e-01
12                                     9.8861819372657844e-01
13                                     9.7907685780881337e-01
14                                     2.5932943266526448e-01
15                                     4.5795365827884860e-01
16                                     8.9743051187296197e-01
17                                     8.9715314286330150e-01
18                                     2.9386854857778633e-01
19                                     6.2185028649528529e-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                                      6.1132415055792562e+00
1                                      6.2045735430667017e+00
2                                      5.9160659711911370e+00
3                                      6.2066417877481284e+00
4                                      6.1404444744454079e+00
5                                      6.1246978550619424e+00
6                                      8.5074256846887830e-01
7                                      8.4938274654868062e-01
8                                      8.5179361918500862e-01
9                                      8.4951318565482592e-01
10                                     8.5160934882096528e-01
11                                     5.8093925581065395e+00
12                                     7.4445643998117070e+00
13                                     7.0897447552600823e-01
14                                     7.0550986116818282e-01
15                                     8.0092908485902581e-01
16                                     1.0884891616077261e+00
17                                     2.8483433853149066e+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                                     -1.1324150557925616e-01
1                                     -2.0457354306670172e-01
2                                      8.3934028808863026e-02
3                                     -2.0664178774812836e-01
4                                     -1.4044447444540786e-01
5                                     -1.2469785506194242e-01
6                                      1.4925743153112170e-01
7                                      1.5061725345131938e-01
8                                      1.4820638081499138e-01
9                                      1.5048681434517408e-01
10                                     1.4839065117903472e-01
11                                     1.9060744189346046e-01
12                                    -4.4456439981170703e-01
13                                     2.9102552447399177e-01
14                                     2.9449013883181718e-01
15                                     1.9907091514097419e-01
16                                    -8.8489161607726130e-02
17                                     5.1656614685093416e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8705656258166190e+00
1                                      3.9604008586652375e+00
2                                      3.7110634665454567e+00
3                                      3.9119984059930104e+00
4                                      3.9163218762748553e+00
5                                      3.8887905588274299e+00
6                                      9.6411476584404798e-01
7                                      9.6314943113063511e-01
8                                      9.6822833027025534e-01
9                                      9.7459095298984633e-01
10                                     9.6594779723922275e-01
11                                     3.7381244642566092e+00
12                                     3.2038616207571522e+00
13                                     9.2851546474806701e-01
14                                     9.2308764156923218e-01
15                                     9.6369066784390600e-01
16                                     1.0135923751923235e+00
17                                     1.5001135191701067e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8705656258163765e+00
1                                      3.9604008586650670e+00
2                                      3.7110634665453803e+00
3                                      3.9119984059927431e+00
4                                      3.9163218762744911e+00
5                                      3.8887905588273988e+00
6                                      9.6411476584397571e-01
7                                      9.6314943113063345e-01
8                                      9.6822833027021349e-01
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23                                     5.0417258849284538e-06
24                                    -1.1160890475928693e-05
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27                                    -1.7499169818652958e-05
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30                                     2.3703050272150056e-05
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32                                     2.6992007284893000e-06
33                                    -1.5948799655213464e-04
34                                     3.6471188316919960e-04
35                                     9.1464643843576087e-04
36                                     2.9218656425781923e-04
37                                     1.1069729661780295e-04
38                                     3.6991529359264343e-04
39                                    -2.0083225598681829e-05
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42                                    -1.6313911364780088e-05
43                                     3.6483822666452887e-06
44                                    -4.1705252164122219e-05
45                                    -2.5971086308266612e-04
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48                                     6.1604353824549563e-04
49                                    -7.5538528879652003e-04
50                                    -1.3419395661689113e-03
51                                    -2.8349484991758880e-04
52                                     1.3767902729163573e-04
53                                    -2.7942005632527198e-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 102
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.628825668814    3.537223506350    3.134597204682
              C     -3.476794676105    4.964743969367    2.670087896958
              C     -1.183283497492    4.316348360572    3.802251793217
              C     -1.063171424837    2.204820232619    5.383125277132
              C     -3.215995344891    0.781321562039    5.841766540373
              C     -5.503177782484    1.444828503822    4.720959609513
              H     -7.402387229968    4.060416723635    2.261316869855
              H     -7.178916042326    0.328669890032    5.079851459239
              H     -3.571423785692    6.594396103195    1.435451652742
              H      0.710330775769    1.637493378292    6.234862975534
              H     -3.109135009114   -0.853782534196    7.065211265703
              C      1.038160387446    5.930196230145    3.312640296216
              N      2.823215686138    6.289861782890    5.268926675657
              H      2.510366983173    5.356527490011    6.905202271086
              H      3.443738873545    8.079333836012    5.514665073447
              H      0.642426550695    7.634840491845    2.259094356254
              H      2.025797840783    4.488626115338    0.471668938994
              Cu     4.370967325736    4.322956956046    2.173308481720
$End
$SCF_Energy
   &GeometryIndex 102
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863961006517e+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"]      -1.9670863961006517e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850906934628028e+01
   &eCorr [&Type "Double"]      -3.8572440733717910e+00
   &eXC [&Type "Double"]      -9.2708151007999817e+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"]      -9.5198964999999997e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.1340635069899997e+02
$End
$SCF_Timings
   &GeometryIndex 102
   &TOTAL [&Type "Double"]       1.4085150000000001e+01
   &PREP [&Type "Double"]       1.0847460000000000e+00
   &FOCK [&Type "Double"]       1.2825832999999998e+01
   &DENS [&Type "Double"]       7.4587999999998544e-02
   &ETOT [&Type "Double"]       5.5485000000002227e-02
   &TRAFO [&Type "Double"]       3.8976999999999151e-02
   &DIIS [&Type "Double"]       4.3111000000000121e-02
   &SOSCF [&Type "Double"]       2.6511999999999825e-01
   &XC [&Type "Double"]       7.4825899999999983e+00
   &FOCKSTART [&Type "Double"]       2.3230999999997781e-02
   &SOLV [&Type "Double"]       6.0515099999999888e-01
   &SOLV_INIT [&Type "Double"]       8.9281999999999972e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       7.5221999999982359e-02
   &INT_DENS [&Type "Double"]       7.2557000000005312e-02
   &INT_DENSIO [&Type "Double"]       3.0739773350000000e+03
   &INT_FUNC [&Type "Double"]       6.6790000000185312e-03
   &INT_POT [&Type "Double"]       6.6281000000008694e-02
   &INT_POTIO [&Type "Double"]       3.6059999999917824e-03
   &INT_SUM [&Type "Double"]       1.5650000000022590e-03
   &SPLITRIJ [&Type "Double"]       4.5726200000000006e-01
   &COSX [&Type "Double"]       4.6592819999999984e+00
$End
$VdW_Correction
   &GeometryIndex 102
   &vdW [&Type "Double"]      -3.5734959556553154e-02
$End
$Single_Point_Data
   &GeometryIndex 102
   &FinalEnergy [&Type "Double"]      -1.9671221310602082e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 102
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.3109955936331688e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.4265329714933917e-05
1                                     -1.3224056476234087e-05
2                                      1.5382347445639462e-05
3                                      2.5885846385681932e-05
4                                      3.4278112465304823e-05
5                                      1.3703306764073630e-05
6                                     -1.0619673691350908e-04
7                                      1.2950440942682411e-04
8                                     -8.0488368692900543e-05
9                                      4.9773231423228697e-05
10                                     1.6746612970299456e-05
11                                    -1.3076546409796148e-05
12                                     3.3202389152807497e-07
13                                    -1.5027192746988106e-05
14                                     1.3030032459728104e-05
15                                     7.2899884438540601e-06
16                                     3.9653406017873139e-07
17                                     2.5487417996710089e-06
18                                    -1.8824474714682245e-06
19                                    -4.5720334927826537e-06
20                                     8.9625870463054199e-06
21                                     4.7465338387754565e-06
22                                    -5.7960626749319728e-06
23                                     6.7951413789948473e-06
24                                    -1.3501888656794003e-05
25                                    -2.9664010423401772e-06
26                                     1.9483210780939784e-06
27                                    -2.1489067490824151e-06
28                                    -2.1054083883385703e-05
29                                     9.3629030197884579e-07
30                                     2.1215280349941825e-05
31                                    -5.2617441836334475e-06
32                                    -2.7782017041758154e-07
33                                    -3.7207679165115760e-04
34                                     5.2582394001073258e-04
35                                     1.3218447225164429e-03
36                                     2.9061569605553508e-04
37                                     1.7007488256262767e-06
38                                     1.4139941100951208e-04
39                                    -3.8150032344131502e-05
40                                    -9.3702441125585365e-06
41                                    -1.4665469595818959e-05
42                                    -4.1001165062033441e-05
43                                     2.1718524587396686e-05
44                                    -2.1654315692765433e-05
45                                    -1.8425573487312432e-04
46                                    -3.8187771352329522e-05
47                                    -1.4437662842751672e-05
48                                     5.0001231251433308e-04
49                                    -7.2787160477884034e-04
50                                    -1.4747712243561206e-03
51                                    -1.2639229346306322e-04
52                                     1.1316200817441896e-04
53                                     9.2820463238502213e-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 103
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.628716816038    3.536826022410    3.134198128595
              C     -3.476993179480    4.964973452960    2.670239466963
              C     -1.183461604096    4.317175416191    3.802859507450
              C     -1.063264851078    2.205620767290    5.383780841623
              C     -3.215707754615    0.781446722923    5.841732923362
              C     -5.502809844184    1.444348663268    4.720371978796
              H     -7.402256424538    4.059580696141    2.260615453718
              H     -7.178281082415    0.327623813107    5.078757956444
              H     -3.571799402834    6.594668355678    1.435690239793
              H      0.710339776270    1.639058639667    6.235814782300
              H     -3.108766348115   -0.853719827651    7.065075875400
              C      1.037540428688    5.931490569446    3.313479568028
              N      2.823263542615    6.289407358228    5.268509566274
              H      2.510388009709    5.356539741435    6.905073967470
              H      3.445563838715    8.078286894800    5.514337038309
              H      0.644068693557    7.635970409344    2.258935456433
              H      2.023160678803    4.488702001618    0.472426166717
              Cu     4.369626300599    4.320822901156    2.173089720644
$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                                     -1.1278020947405842e-01
1                                     -2.0637334125871742e-01
2                                      7.3756958128722516e-02
3                                     -2.0488323517010709e-01
4                                     -1.3979026606500700e-01
5                                     -1.2461776081174492e-01
6                                      1.4932934251574503e-01
7                                      1.5070546053792355e-01
8                                      1.4834420396898707e-01
9                                      1.5149808603829196e-01
10                                     1.4842321980630757e-01
11                                     2.0675509892862021e-01
12                                    -4.4997431062701665e-01
13                                     2.9062270730283379e-01
14                                     2.9387952908600545e-01
15                                     1.9976289360954369e-01
16                                    -8.7374441396142810e-02
17                                     5.1271606488002774e-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                                     -1.2379239880718540e-01
1                                     -8.7405645311339875e-02
2                                     -1.5426989602210917e-01
3                                     -9.4985975898126185e-02
4                                     -1.2429956293391164e-01
5                                     -1.1742053300634137e-01
6                                      1.5425312359821353e-01
7                                      1.5371100096075718e-01
8                                      1.5862934295191367e-01
9                                      1.5875008032642413e-01
10                                     1.5398474492825265e-01
11                                    -1.8090302602098429e-01
12                                     4.2636417406903604e-02
13                                     1.9717008602663522e-01
14                                     2.0360092409076980e-01
15                                     1.7029453873053646e-01
16                                     5.1165453869285504e-02
17                                     4.3888132511057520e-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"] 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                                      1.4221353472858926e+00
1                                      1.3852451470745577e+00
2                                      9.7147373507728452e-01
3                                      1.3532686454825271e+00
4                                      9.6800996292200681e-01
5                                      1.2959702201685195e+00
6                                      1.0309965150184011e+00
7                                      1.4480171884415483e+00
8                                      9.6603584373661655e-01
9                                      1.3795397734489179e+00
10                                     9.6930885737290107e-01
11                                     9.6587608856079055e-01
12                                     9.8228670114556282e-01
13                                     9.7761382587870282e-01
14                                     2.5830933198666983e-01
15                                     4.4406501296406942e-01
16                                     8.9766593740562095e-01
17                                     8.9750497552608022e-01
18                                     2.9672458789844336e-01
19                                     6.1607799201529723e-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                                      6.1127802094740566e+00
1                                      6.2063733412587165e+00
2                                      5.9262430418712801e+00
3                                      6.2048832351701124e+00
4                                      6.1397902660650061e+00
5                                      6.1246177608117458e+00
6                                      8.5067065748425530e-01
7                                      8.4929453946207623e-01
8                                      8.5165579603101327e-01
9                                      8.4850191396170793e-01
10                                     8.5157678019369265e-01
11                                     5.7932449010713771e+00
12                                     7.4499743106270158e+00
13                                     7.0937729269716643e-01
14                                     7.0612047091399455e-01
15                                     8.0023710639045642e-01
16                                     1.0873744413961433e+00
17                                     2.8487283935119944e+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                                     -1.1278020947405665e-01
1                                     -2.0637334125871654e-01
2                                      7.3756958128719852e-02
3                                     -2.0488323517011242e-01
4                                     -1.3979026606500611e-01
5                                     -1.2461776081174580e-01
6                                      1.4932934251574470e-01
7                                      1.5070546053792377e-01
8                                      1.4834420396898673e-01
9                                      1.5149808603829207e-01
10                                     1.4842321980630735e-01
11                                     2.0675509892862287e-01
12                                    -4.4997431062701576e-01
13                                     2.9062270730283357e-01
14                                     2.9387952908600545e-01
15                                     1.9976289360954358e-01
16                                    -8.7374441396143254e-02
17                                     5.1271606488005617e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699582263093131e+00
1                                      3.9617138457879371e+00
2                                      3.7296222516305049e+00
3                                      3.9080883647236604e+00
4                                      3.9158636780477529e+00
5                                      3.8890104659323281e+00
6                                      9.6410888452038723e-01
7                                      9.6314497804150467e-01
8                                      9.6837564432555601e-01
9                                      9.7434899458293422e-01
10                                     9.6596411211972932e-01
11                                     3.7184345377323398e+00
12                                     3.2013863817490353e+00
13                                     9.2876422841606487e-01
14                                     9.2356444891907363e-01
15                                     9.6198097515341308e-01
16                                     1.0130862234623894e+00
17                                     1.4870852487311552e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699582263093735e+00
1                                      3.9617138457878980e+00
2                                      3.7296222516304045e+00
3                                      3.9080883647235565e+00
4                                      3.9158636780476286e+00
5                                      3.8890104659323192e+00
6                                      9.6410888452038923e-01
7                                      9.6314497804148980e-01
8                                      9.6837564432556367e-01
9                                      9.7434899458292112e-01
10                                     9.6596411211969824e-01
11                                     3.7184345377323167e+00
12                                     3.2013863817490265e+00
13                                     9.2876422841604045e-01
14                                     9.2356444891908496e-01
15                                     9.6198097515342396e-01
16                                     1.0130862234623788e+00
17                                     1.4870852487310628e+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 103
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863881770085e+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"]      -1.9670863881770085e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8851030783920436e+01
   &eCorr [&Type "Double"]      -3.8572486848726828e+00
   &eXC [&Type "Double"]      -9.2708279468793123e+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"]      -9.5197966999999994e-02
   &NPoints [&Type "Integer"] 1642
   &SurfaceArea [&Type "Double"]       6.1336588973000005e+02
$End
$SCF_Timings
   &GeometryIndex 103
   &TOTAL [&Type "Double"]       8.7729710000000019e+00
   &PREP [&Type "Double"]       1.0916440000000001e+00
   &FOCK [&Type "Double"]       7.4773459999999989e+00
   &DENS [&Type "Double"]       7.0902000000000243e-02
   &ETOT [&Type "Double"]       4.5570999999999362e-02
   &POP [&Type "Double"]       3.2619700000000051e-01
   &TRAFO [&Type "Double"]       4.0879000000000332e-02
   &DIIS [&Type "Double"]       5.0133000000000205e-02
   &SOSCF [&Type "Double"]       2.6737900000000092e-01
   &XC [&Type "Double"]       1.3207430000000002e+00
   &FOCKSTART [&Type "Double"]       2.3126000000000202e-02
   &SOLV [&Type "Double"]       1.3900869999999985e+00
   &SOLV_INIT [&Type "Double"]       9.4250999999999974e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.4656999999999316e-02
   &INT_DENS [&Type "Double"]       7.6053999999999400e-02
   &INT_DENSIO [&Type "Double"]       1.6496901159999998e+03
   &INT_FUNC [&Type "Double"]       7.5820000000086374e-03
   &INT_POT [&Type "Double"]       7.4435000000006912e-02
   &INT_POTIO [&Type "Double"]       2.8269999999956941e-03
   &INT_SUM [&Type "Double"]       9.4099999999963657e-04
   &SPLITRIJ [&Type "Double"]       4.2218499999999959e-01
   &COSX [&Type "Double"]       4.7672279999999976e+00
$End
$VdW_Correction
   &GeometryIndex 103
   &vdW [&Type "Double"]      -3.5737698244381777e-02
$End
$Single_Point_Data
   &GeometryIndex 103
   &FinalEnergy [&Type "Double"]      -1.9671221258752530e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 103
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6494039243335634e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1012458047239924e+01
1                                      1.3063278453631559e+00
2                                     -5.9343455508982013e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8686059068423809e+01
1                                     -1.7441204145919231e-01
2                                      6.5052882437403685e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3263989788161155e+00
1                                      1.1319158039039636e+00
2                                      5.7094269284216725e-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 104
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.627650553864    3.536042703856    3.132339836262
              C     -3.475590106984    4.963436242723    2.667622625631
              C     -1.182239031256    4.315774703995    3.800686592963
              C     -1.062575806070    2.205125028568    5.382857470796
              C     -3.215354358225    0.781701382465    5.841565618682
              C     -5.502267865657    1.444460540126    4.719735989124
              H     -7.401043756951    4.058689543276    2.258395402046
              H     -7.178002675935    0.328321999940    5.078716687404
              H     -3.569989943949    6.592437595068    1.432126653332
              H      0.710869846380    1.638667366569    6.235291800312
              H     -3.108823823966   -0.852771849013    7.065871204664
              C      1.039132725974    5.929328779243    3.310474046854
              N      2.826169317965    6.288431737236    5.267330401010
              H      2.513949836775    5.356768541251    6.904706763958
              H      3.449300817052    8.077154025424    5.512198015114
              H      0.646239445018    7.633356229798    2.254982896751
              H      2.003681244134    4.503016308488    0.498133227548
              Cu     4.366088651121    4.318881718999    2.171953405870
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 104
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1286938734766316e-01
1                                     -2.0700160098630782e-01
2                                      7.3651479165865119e-02
3                                     -2.0507132496238079e-01
4                                     -1.3986889867289420e-01
5                                     -1.2519831396145875e-01
6                                      1.4915041202574963e-01
7                                      1.5047291608209734e-01
8                                      1.4808930060128667e-01
9                                      1.5128197943030774e-01
10                                     1.4825435447448332e-01
11                                     2.0277147859014555e-01
12                                    -4.5241128503270200e-01
13                                     2.9037415427594593e-01
14                                     2.9351889409696741e-01
15                                     1.9992986891439168e-01
16                                    -8.2426372689760274e-02
17                                     5.1735234599610891e-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 104
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2405150743669768e-01
1                                     -8.7959721248878964e-02
2                                     -1.5452503921032967e-01
3                                     -9.5468924376766573e-02
4                                     -1.2456723068530717e-01
5                                     -1.1803607970662355e-01
6                                      1.5417109223460135e-01
7                                      1.5360428394378156e-01
8                                      1.5852001556294504e-01
9                                      1.5867607423212715e-01
10                                     1.5390783912971395e-01
11                                    -1.8393544555996133e-01
12                                     4.0706499743607516e-02
13                                     1.9685995045102733e-01
14                                     2.0322685307464738e-01
15                                     1.7011846052240698e-01
16                                     5.7576647819163385e-02
17                                     4.4117623151069552e-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 104
   &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                                      1.4221834648014067e+00
1                                      1.3853387204283976e+00
2                                      9.7154552684257622e-01
3                                      1.3541385498848484e+00
4                                      9.6809310198709675e-01
5                                      1.2968135703027122e+00
6                                      1.0290872004911706e+00
7                                      1.4475853013817468e+00
8                                      9.6621267453165938e-01
9                                      1.3799467112909836e+00
10                                     9.6939673257474690e-01
11                                     9.6598642870168550e-01
12                                     9.7919316226181807e-01
13                                     9.7824248226206922e-01
14                                     2.6856239838273183e-01
15                                     4.4407357750929588e-01
16                                     8.9794763820543610e-01
17                                     8.9782425391437304e-01
18                                     2.9602608619889037e-01
19                                     6.0770652622322419e-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                                      6.1128693873476649e+00
1                                      6.2070016009863114e+00
2                                      5.9263485208341349e+00
3                                      6.2050713249623808e+00
4                                      6.1398688986728915e+00
5                                      6.1251983139614579e+00
6                                      8.5084958797425037e-01
7                                      8.4952708391790255e-01
8                                      8.5191069939871311e-01
9                                      8.4871802056969281e-01
10                                     8.5174564552551657e-01
11                                     5.7972285214098571e+00
12                                     7.4524112850327038e+00
13                                     7.0962584572405385e-01
14                                     7.0648110590303281e-01
15                                     8.0007013108560832e-01
16                                     1.0824263726897603e+00
17                                     2.8482647654003902e+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                                     -1.1286938734766494e-01
1                                     -2.0700160098631137e-01
2                                      7.3651479165865119e-02
3                                     -2.0507132496238079e-01
4                                     -1.3986889867289154e-01
5                                     -1.2519831396145786e-01
6                                      1.4915041202574963e-01
7                                      1.5047291608209745e-01
8                                      1.4808930060128689e-01
9                                      1.5128197943030719e-01
10                                     1.4825435447448343e-01
11                                     2.0277147859014288e-01
12                                    -4.5241128503270378e-01
13                                     2.9037415427594615e-01
14                                     2.9351889409696719e-01
15                                     1.9992986891439168e-01
16                                    -8.2426372689760274e-02
17                                     5.1735234599609825e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8700621094898500e+00
1                                      3.9623926322003449e+00
2                                      3.7280788593666996e+00
3                                      3.9079377360847349e+00
4                                      3.9158140235521781e+00
5                                      3.8890040433430615e+00
6                                      9.6413501566622373e-01
7                                      9.6320102597681223e-01
8                                      9.6844858874304474e-01
9                                      9.7446544239220945e-01
10                                     9.6598501057261754e-01
11                                     3.7237988181706836e+00
12                                     3.1971868168355879e+00
13                                     9.2890431169740195e-01
14                                     9.2371051229683898e-01
15                                     9.6186070483940911e-01
16                                     1.0137115263889394e+00
17                                     1.4761788661842417e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8700621094897052e+00
1                                      3.9623926322001468e+00
2                                      3.7280788593667271e+00
3                                      3.9079377360848673e+00
4                                      3.9158140235520928e+00
5                                      3.8890040433430615e+00
6                                      9.6413501566618653e-01
7                                      9.6320102597682400e-01
8                                      9.6844858874295980e-01
9                                      9.7446544239225186e-01
10                                     9.6598501057257691e-01
11                                     3.7237988181707191e+00
12                                     3.1971868168356590e+00
13                                     9.2890431169740362e-01
14                                     9.2371051229683476e-01
15                                     9.6186070483941577e-01
16                                     1.0137115263889396e+00
17                                     1.4761788661841706e+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 104
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670864503391585e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 104
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670864503391585e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852970035355241e+01
   &eCorr [&Type "Double"]      -3.8574580454566858e+00
   &eXC [&Type "Double"]      -9.2710428080811923e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 104
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5216251000000002e-02
   &NPoints [&Type "Integer"] 1639
   &SurfaceArea [&Type "Double"]       6.1309029373600004e+02
$End
$SCF_Timings
   &GeometryIndex 104
   &TOTAL [&Type "Double"]       1.1402844999999999e+01
   &PREP [&Type "Double"]       1.1774039999999999e+00
   &FOCK [&Type "Double"]       9.8221829999999972e+00
   &DENS [&Type "Double"]       1.2965499999999963e-01
   &ETOT [&Type "Double"]       8.1461000000000894e-02
   &POP [&Type "Double"]       2.2512599999999949e-01
   &TRAFO [&Type "Double"]       3.4625000000000128e-02
   &DIIS [&Type "Double"]       5.9393000000000029e-02
   &SOSCF [&Type "Double"]       4.8907499999999970e-01
   &XC [&Type "Double"]       1.8869210000000007e+00
   &FOCKSTART [&Type "Double"]       3.2747999999997557e-02
   &SOLV [&Type "Double"]       1.0274620000000017e+00
   &SOLV_INIT [&Type "Double"]       1.2209199999999998e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.3613999999997484e-01
   &INT_DENS [&Type "Double"]       1.2676300000001239e-01
   &INT_DENSIO [&Type "Double"]       3.3713238839999999e+03
   &INT_FUNC [&Type "Double"]       1.1877999999998945e-02
   &INT_POT [&Type "Double"]       1.2375400000002834e-01
   &INT_POTIO [&Type "Double"]       5.3559999999985841e-03
   &INT_SUM [&Type "Double"]       2.1310000000003271e-03
   &SPLITRIJ [&Type "Double"]       7.1707100000000268e-01
   &COSX [&Type "Double"]       6.3839779999999990e+00
$End
$VdW_Correction
   &GeometryIndex 104
   &vdW [&Type "Double"]      -3.5754043762962900e-02
$End
$Single_Point_Data
   &GeometryIndex 104
   &FinalEnergy [&Type "Double"]      -1.9671222043829216e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 104
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.2974653590070926e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5349208387577516e-05
1                                      3.4210363720737468e-05
2                                      5.5257175200937515e-05
3                                     -1.7536605863292007e-05
4                                      8.1228274894530806e-05
5                                     -1.1846365979946762e-04
6                                      6.5801012493382240e-04
7                                     -1.4388006172151127e-05
8                                     -5.1618250666691557e-04
9                                     -6.1627433423917441e-05
10                                    -1.6323172074558936e-04
11                                     9.4411018760205874e-05
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                                                         0

0                                     -1.9670864631322568e+03
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0                                                        1
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12                                     5.0818770993202387e-05
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              H      3.437773864845    8.079601409374    5.511961633543
              H      0.647031337633    7.635762629175    2.254844501065
              H      2.024284019354    4.491093316168    0.498785209157
              Cu     4.383969201732    4.318626318908    2.180830368522
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$SCF_Energy
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                                                         0

0                                     -1.9670864880065701e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
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$SCF_Nuc_Gradient
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$DFT_Energy
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5002018999999993e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1338554192499998e+02
$End
$SCF_Timings
   &GeometryIndex 110
   &TOTAL [&Type "Double"]       8.2493619999999996e+00
   &PREP [&Type "Double"]       1.1182160000000001e+00
   &FOCK [&Type "Double"]       6.9087749999999994e+00
   &DENS [&Type "Double"]       9.6579000000001969e-02
   &ETOT [&Type "Double"]       5.3602000000001038e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.0733000000001240e-02
   &DIIS [&Type "Double"]       5.2764999999999951e-02
   &SOSCF [&Type "Double"]       3.1762299999999932e-01
   &XC [&Type "Double"]       1.3373510000000011e+00
   &FOCKSTART [&Type "Double"]       2.5344999999999507e-02
   &SOLV [&Type "Double"]       7.7332799999999935e-01
   &SOLV_INIT [&Type "Double"]       1.2163500000000005e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.1606900000000508e-01
   &INT_DENS [&Type "Double"]       1.1054900000000067e-01
   &INT_DENSIO [&Type "Double"]       1.8301234169999993e+03
   &INT_FUNC [&Type "Double"]       9.9699999999940392e-03
   &INT_POT [&Type "Double"]       1.0535200000000700e-01
   &INT_POTIO [&Type "Double"]       3.7659999999970495e-03
   &INT_SUM [&Type "Double"]       1.3580000000001924e-03
   &SPLITRIJ [&Type "Double"]       4.8387000000000002e-01
   &COSX [&Type "Double"]       4.6435249999999995e+00
$End
$VdW_Correction
   &GeometryIndex 110
   &vdW [&Type "Double"]      -3.5719318447704755e-02
$End
$Single_Point_Data
   &GeometryIndex 110
   &FinalEnergy [&Type "Double"]      -1.9671222358343828e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 110
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.3991198929947805e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.5346845882329362e-05
1                                     -1.8730289796443677e-05
2                                      2.1651023215956216e-05
3                                      2.8215692096906966e-05
4                                      4.1994838541744713e-05
5                                      2.2297386695006142e-05
6                                     -1.1161034533734124e-04
7                                      1.2758445816057188e-04
8                                     -8.9367680964503590e-05
9                                      4.7213673213101202e-05
10                                     2.5829981947256579e-06
11                                    -1.2043337373473498e-05
12                                     7.9999541414743419e-06
13                                    -1.6630183341055074e-05
14                                     9.5545486638360950e-06
15                                     8.2058418242846585e-06
16                                     1.4159464519029332e-06
17                                    -1.2643558945876109e-06
18                                    -2.9139914207156558e-06
19                                    -4.4885860198354971e-06
20                                     1.2522488824690537e-05
21                                     6.6051970590377026e-06
22                                    -1.0934382449886255e-05
23                                     5.7633041514335029e-06
24                                    -1.7407961732822386e-05
25                                    -1.2876706380094978e-06
26                                     6.6877795000717347e-06
27                                     1.3057406584907175e-06
28                                    -1.9164030183843443e-05
29                                    -5.5501911867682392e-06
30                                     2.5318785985607989e-05
31                                    -1.0091524870449453e-05
32                                    -7.3307526525234485e-06
33                                    -1.0584498002644545e-03
34                                     1.5215814383701676e-03
35                                     3.1778887371770805e-03
36                                     2.9825522338862377e-04
37                                     6.3562377277375653e-06
38                                     1.5233236060726993e-04
39                                    -4.0990578385367648e-05
40                                    -1.9020924317100497e-05
41                                    -1.5722009293583938e-05
42                                    -4.1344857041447213e-05
43                                     2.3997150047585570e-05
44                                    -2.4132902410729589e-05
45                                    -1.9390917647035274e-04
46                                    -3.8851946445083178e-05
47                                    -1.5746949432046946e-05
48                                     1.1946101504865985e-03
49                                    -1.6985844206988312e-03
50                                    -3.3260311929038172e-03
51                                    -1.3575696955100665e-04
52                                     1.1227093232211245e-04
53                                     8.8491532785707158e-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 111
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.634304511393    3.544508613889    3.146060565255
              C     -3.482234760155    4.970591003899    2.675464972940
              C     -1.184176697963    4.314841805487    3.793683281746
              C     -1.059881986585    2.198132897439    5.367444724965
              C     -3.212263564055    0.776141824945    5.831980559480
              C     -5.504012987369    1.446672119799    4.724487824079
              H     -7.411422225510    4.073329622289    2.283428160588
              H     -7.179508857796    0.331500466315    5.087598676148
              H     -3.580944052776    6.604824260078    1.447247345628
              H      0.717781483685    1.626673866349    6.207852318414
              H     -3.101772921655   -0.863503295250    7.049030711796
              C      1.039923781863    5.924494511579    3.297359069404
              N      2.819250769407    6.295374527106    5.262072072769
              H      2.484508940550    5.378588651465    6.903587923658
              H      3.423634988646    8.090955952334    5.504463502846
              H      0.645465609798    7.625737129441    2.237685762105
              H      2.043201157575    4.475775076884    0.510133153914
              Cu     4.408649795294    4.304183563965    2.205408012588
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 111
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1241144772474954e-01
1                                     -2.0881788055559536e-01
2                                      6.4099555207947745e-02
3                                     -2.0293519300773788e-01
4                                     -1.3939636285304680e-01
5                                     -1.2506728515368337e-01
6                                      1.4922625537253875e-01
7                                      1.5056904773266122e-01
8                                      1.4818819051213550e-01
9                                      1.5194995890233054e-01
10                                     1.4828817830860175e-01
11                                     2.1821320845596226e-01
12                                    -4.5764242583457726e-01
13                                     2.8985847989051094e-01
14                                     2.9288638448524940e-01
15                                     2.0081516556422718e-01
16                                    -8.1298926423352791e-02
17                                     5.1347509712034878e-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 111
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2396519827982644e-01
1                                     -8.7984123388439528e-02
2                                     -1.5498633554903840e-01
3                                     -9.5370223996643411e-02
4                                     -1.2446332689497552e-01
5                                     -1.1781164496436869e-01
6                                      1.5419151854273017e-01
7                                      1.5365060744360148e-01
8                                      1.5848955578019674e-01
9                                      1.5891937138697454e-01
10                                     1.5392959751665458e-01
11                                    -1.7982208093328378e-01
12                                     3.8868368975753853e-02
13                                     1.9674482590814568e-01
14                                     2.0297617262205769e-01
15                                     1.6968569703132641e-01
16                                     5.8903748314222071e-02
17                                     4.3804347048475023e-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 111
   &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                                      1.4213615949555591e+00
1                                      1.3859155959711471e+00
2                                      9.7145196701102043e-01
3                                      1.3553460845027536e+00
4                                      9.6794335472601989e-01
5                                      1.2960334074373150e+00
6                                      1.0343982991760190e+00
7                                      1.4481346804682882e+00
8                                      9.6605058141339850e-01
9                                      1.3792550184820767e+00
10                                     9.6945438829080099e-01
11                                     9.6594929509114313e-01
12                                     9.7234523135031825e-01
13                                     9.7668615712785878e-01
14                                     2.6787344121830642e-01
15                                     4.2900574030462629e-01
16                                     8.9823451708394197e-01
17                                     8.9816034803755673e-01
18                                     2.9906073561099261e-01
19                                     6.0135641394701733e-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                                      6.1124114477247522e+00
1                                      6.2088178805555954e+00
2                                      5.9359004447920514e+00
3                                      6.2029351930077361e+00
4                                      6.1393963628530486e+00
5                                      6.1250672851536851e+00
6                                      8.5077374462746103e-01
7                                      8.4943095226733889e-01
8                                      8.5181180948786483e-01
9                                      8.4805004109766990e-01
10                                     8.5171182169139814e-01
11                                     5.7817867915440360e+00
12                                     7.4576424258345710e+00
13                                     7.1014152010948961e-01
14                                     7.0711361551475038e-01
15                                     7.9918483443577260e-01
16                                     1.0812989264233530e+00
17                                     2.8486524902879637e+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                                     -1.1241144772475220e-01
1                                     -2.0881788055559536e-01
2                                      6.4099555207948633e-02
3                                     -2.0293519300773610e-01
4                                     -1.3939636285304857e-01
5                                     -1.2506728515368515e-01
6                                      1.4922625537253897e-01
7                                      1.5056904773266111e-01
8                                      1.4818819051213517e-01
9                                      1.5194995890233010e-01
10                                     1.4828817830860186e-01
11                                     2.1821320845596404e-01
12                                    -4.5764242583457104e-01
13                                     2.8985847989051039e-01
14                                     2.9288638448524962e-01
15                                     2.0081516556422740e-01
16                                    -8.1298926423353013e-02
17                                     5.1347509712036299e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8694587115962458e+00
1                                      3.9637845816455339e+00
2                                      3.7469120410441334e+00
3                                      3.9039713138555081e+00
4                                      3.9154465608171076e+00
5                                      3.8891915512511233e+00
6                                      9.6412459608207191e-01
7                                      9.6319046599981450e-01
8                                      9.6858705494832709e-01
9                                      9.7434853663992427e-01
10                                     9.6599726572535294e-01
11                                     3.7021444441767946e+00
12                                     3.1941110790034308e+00
13                                     9.2921198441708364e-01
14                                     9.2417877562410655e-01
15                                     9.5958121583930134e-01
16                                     1.0130785757823619e+00
17                                     1.4616079929816053e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8694587115965611e+00
1                                      3.9637845816455366e+00
2                                      3.7469120410440206e+00
3                                      3.9039713138555472e+00
4                                      3.9154465608170383e+00
5                                      3.8891915512513098e+00
6                                      9.6412459608213630e-01
7                                      9.6319046599984515e-01
8                                      9.6858705494832953e-01
9                                      9.7434853663999821e-01
10                                     9.6599726572533529e-01
11                                     3.7021444441768567e+00
12                                     3.1941110790034113e+00
13                                     9.2921198441707653e-01
14                                     9.2417877562411799e-01
15                                     9.5958121583930989e-01
16                                     1.0130785757823597e+00
17                                     1.4616079929814774e+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 111
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670865078483137e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 111
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670865078483137e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8851784655908787e+01
   &eCorr [&Type "Double"]      -3.8571826382307970e+00
   &eXC [&Type "Double"]      -9.2708967294139583e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 111
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5000157000000002e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1335413175899998e+02
$End
$SCF_Timings
   &GeometryIndex 111
   &TOTAL [&Type "Double"]       7.3946860000000001e+00
   &PREP [&Type "Double"]       1.1392260000000001e+00
   &FOCK [&Type "Double"]       6.1195219999999999e+00
   &DENS [&Type "Double"]       7.7646000000000548e-02
   &ETOT [&Type "Double"]       5.4604999999999126e-02
   &POP [&Type "Double"]       2.5696399999999997e-01
   &TRAFO [&Type "Double"]       3.9882000000000417e-02
   &DIIS [&Type "Double"]       4.8418999999999990e-02
   &SOSCF [&Type "Double"]       2.3286099999999932e-01
   &XC [&Type "Double"]       1.1691080000000003e+00
   &FOCKSTART [&Type "Double"]       2.2553999999999741e-02
   &SOLV [&Type "Double"]       5.4851399999999950e-01
   &SOLV_INIT [&Type "Double"]       9.1310000000000002e-02
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_BF [&Type "Double"]       6.5440999999993199e-02
   &INT_DENS [&Type "Double"]       6.7736000000005347e-02
   &INT_DENSIO [&Type "Double"]       1.4664107380000000e+03
   &INT_FUNC [&Type "Double"]       5.9919999999937801e-03
   &INT_POT [&Type "Double"]       6.4286999999999761e-02
   &INT_POTIO [&Type "Double"]       3.0950000000014022e-03
   &INT_SUM [&Type "Double"]       2.8259999999997731e-03
   &SPLITRIJ [&Type "Double"]       4.3840600000000007e-01
   &COSX [&Type "Double"]       4.3943270000000005e+00
$End
$VdW_Correction
   &GeometryIndex 111
   &vdW [&Type "Double"]      -3.5721790058872903e-02
$End
$Single_Point_Data
   &GeometryIndex 111
   &FinalEnergy [&Type "Double"]      -1.9671222296383726e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 111
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6380461326092530e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1157116326540091e+01
1                                      1.2368975896648959e+00
2                                     -5.8682366244559079e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8832595306351163e+01
1                                     -1.0972423962010680e-01
2                                      6.4024366463795941e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3245210201889286e+00
1                                      1.1271733500447891e+00
2                                      5.3420002192368621e-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 112
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.633248051749    3.543737144397    3.144236289268
              C     -3.480843598126    4.969062992380    2.672878730939
              C     -1.182960766620    4.313431820127    3.791526713127
              C     -1.059192007302    2.197612603575    5.366526577575
              C     -3.211907135887    0.776374500513    5.831821870361
              C     -5.503473321715    1.446780096713    4.723874803531
              H     -7.410223459499    4.072464478193    2.281253292318
              H     -7.179231139174    0.332196527090    5.087583057960
              H     -3.579152220903    6.602615247393    1.443722780838
              H      0.718316772046    1.626243527296    6.207322546728
              H     -3.101821639740   -0.862589672048    7.049826196451
              C      1.041506929554    5.922320158908    3.294369094219
              N      2.822130548076    6.294386998661    5.260883688847
              H      2.488052118996    5.378802015729    6.903205519847
              H      3.427358429161    8.089811129102    5.502336718146
              H      0.647622916239    7.623116158030    2.233765039266
              H      2.023827202179    4.490237589352    0.535685262654
              Cu     4.405132386023    4.302219282600    2.204170456248
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 112
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1254088658016936e-01
1                                     -2.0936988305397808e-01
2                                      6.3875400947368988e-02
3                                     -2.0320120006019327e-01
4                                     -1.3942199239717912e-01
5                                     -1.2566709530739928e-01
6                                      1.4901958058996279e-01
7                                      1.5034166120914116e-01
8                                      1.4792727429131447e-01
9                                      1.5172209123496572e-01
10                                     1.4813032829972284e-01
11                                     2.1438553468426047e-01
12                                    -4.6011862760685140e-01
13                                     2.8960839368008418e-01
14                                     2.9252419640581051e-01
15                                     2.0092275352300426e-01
16                                    -7.6173205813831579e-02
17                                     5.1803567595397126e-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 112
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2422587438147570e-01
1                                     -8.8545115341779557e-02
2                                     -1.5522637426373453e-01
3                                     -9.5858536060400290e-02
4                                     -1.2473248603837739e-01
5                                     -1.1843017286212021e-01
6                                      1.5410787429827988e-01
7                                      1.5354297945117001e-01
8                                      1.5837764830327672e-01
9                                      1.5884406703054477e-01
10                                     1.5385173378766359e-01
11                                    -1.8293750512331641e-01
12                                     3.6958325299015549e-02
13                                     1.9643413286885125e-01
14                                     2.0260139390731557e-01
15                                     1.6951012937401089e-01
16                                     6.5367269907984693e-02
17                                     4.4036050984314556e-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 112
   &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                                      1.4213501653517115e+00
1                                      1.3859613136114992e+00
2                                      9.7160172538501777e-01
3                                      1.3562225350741677e+00
4                                      9.6804222647240068e-01
5                                      1.2968504588072369e+00
6                                      1.0325618277136728e+00
7                                      1.4477295090315268e+00
8                                      9.6623219624294010e-01
9                                      1.3796798962398833e+00
10                                     9.6950874539725196e-01
11                                     9.6606009232557610e-01
12                                     9.6921206824588391e-01
13                                     9.7730565423873728e-01
14                                     2.7839866024706078e-01
15                                     4.2885377344108117e-01
16                                     8.9852485588090458e-01
17                                     8.9848319787268982e-01
18                                     2.9848844235006600e-01
19                                     5.9274370616071259e-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                                      6.1125408865801711e+00
1                                      6.2093698830539825e+00
2                                      5.9361245990526301e+00
3                                      6.2032012000601888e+00
4                                      6.1394219923971782e+00
5                                      6.1256670953074002e+00
6                                      8.5098041941003699e-01
7                                      8.4965833879085839e-01
8                                      8.5207272570868531e-01
9                                      8.4827790876503428e-01
10                                     8.5186967170027683e-01
11                                     5.7856144653157440e+00
12                                     7.4601186276068514e+00
13                                     7.1039160631991549e-01
14                                     7.0747580359418949e-01
15                                     7.9907724647699618e-01
16                                     1.0761732058138314e+00
17                                     2.8481964324046029e+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                                     -1.1254088658017114e-01
1                                     -2.0936988305398252e-01
2                                      6.3875400947369876e-02
3                                     -2.0320120006018882e-01
4                                     -1.3942199239717823e-01
5                                     -1.2566709530740017e-01
6                                      1.4901958058996301e-01
7                                      1.5034166120914161e-01
8                                      1.4792727429131469e-01
9                                      1.5172209123496572e-01
10                                     1.4813032829972317e-01
11                                     2.1438553468425603e-01
12                                    -4.6011862760685140e-01
13                                     2.8960839368008451e-01
14                                     2.9252419640581051e-01
15                                     2.0092275352300382e-01
16                                    -7.6173205813831357e-02
17                                     5.1803567595397126e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8695405289193783e+00
1                                      3.9643263251793703e+00
2                                      3.7455516737122823e+00
3                                      3.9038350357138469e+00
4                                      3.9154196668884582e+00
5                                      3.8891161123967226e+00
6                                      9.6415818420448696e-01
7                                      9.6324086920039742e-01
8                                      9.6865842069714292e-01
9                                      9.7448524799309333e-01
10                                     9.6601355534231281e-01
11                                     3.7076150227368343e+00
12                                     3.1899330788668259e+00
13                                     9.2935134886261950e-01
14                                     9.2432328111908135e-01
15                                     9.5946995537798863e-01
16                                     1.0136480694972194e+00
17                                     1.4503948076006239e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8695405289195905e+00
1                                      3.9643263251792655e+00
2                                      3.7455516737121357e+00
3                                      3.9038350357137439e+00
4                                      3.9154196668885932e+00
5                                      3.8891161123968994e+00
6                                      9.6415818420457267e-01
7                                      9.6324086920047458e-01
8                                      9.6865842069708652e-01
9                                      9.7448524799309233e-01
10                                     9.6601355534235278e-01
11                                     3.7076150227367268e+00
12                                     3.1899330788667122e+00
13                                     9.2935134886260917e-01
14                                     9.2432328111906203e-01
15                                     9.5946995537796176e-01
16                                     1.0136480694971861e+00
17                                     1.4503948076006310e+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 112
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866557245479e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 112
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670866557245479e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853800785906856e+01
   &eCorr [&Type "Double"]      -3.8573946122493714e+00
   &eXC [&Type "Double"]      -9.2711195398156221e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 112
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5025754000000004e-02
   &NPoints [&Type "Integer"] 1645
   &SurfaceArea [&Type "Double"]       6.1311779629600005e+02
$End
$SCF_Timings
   &GeometryIndex 112
   &TOTAL [&Type "Double"]       1.6151443000000000e+01
   &PREP [&Type "Double"]       3.6215679999999999e+00
   &FOCK [&Type "Double"]       1.2245629999999998e+01
   &DENS [&Type "Double"]       1.2106599999999546e-01
   &ETOT [&Type "Double"]       6.9783000000001039e-02
   &POP [&Type "Double"]       3.6612200000000072e-01
   &TRAFO [&Type "Double"]       4.1243999999998948e-02
   &DIIS [&Type "Double"]       5.0625999999999394e-02
   &SOSCF [&Type "Double"]       4.3515299999999968e-01
   &XC [&Type "Double"]       6.9302469999999987e+00
   &FOCKSTART [&Type "Double"]       2.9852999999997021e-02
   &SOLV [&Type "Double"]       9.8783499999999336e-01
   &SOLV_INIT [&Type "Double"]       1.0993999999999993e-01
   &INT_PREP [&Type "Double"]       2.9999999986429771e-06
   &INT_BF [&Type "Double"]       1.2697299999997114e-01
   &INT_DENS [&Type "Double"]       1.1800300000002473e-01
   &INT_DENSIO [&Type "Double"]       4.9697345239999995e+03
   &INT_FUNC [&Type "Double"]       1.1383999999991623e-02
   &INT_POT [&Type "Double"]       1.0462000000001304e-01
   &INT_POTIO [&Type "Double"]       4.9649999999816785e-03
   &INT_SUM [&Type "Double"]       1.3209999999972410e-03
   &SPLITRIJ [&Type "Double"]       6.3762600000000091e-01
   &COSX [&Type "Double"]       6.3131110000000028e+00
$End
$VdW_Correction
   &GeometryIndex 112
   &vdW [&Type "Double"]      -3.5737589258075270e-02
$End
$Single_Point_Data
   &GeometryIndex 112
   &FinalEnergy [&Type "Double"]      -1.9671223933138060e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 112
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.2912664775036176e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.7037518942771180e-05
1                                      3.1033565015824301e-05
2                                      6.2001173512640296e-05
3                                     -1.3814334688894343e-05
4                                      8.9006127851257882e-05
5                                     -1.1658272147588015e-04
6                                      6.8034040637909637e-04
7                                     -3.0597918742317784e-05
8                                     -5.2311906481783865e-04
9                                     -6.4806392284356897e-05
10                                    -1.7396681860184815e-04
11                                     9.6473550104692182e-05
12                                     1.4079725619728768e-04
13                                     1.4532131019920650e-05
14                                     6.2400283269724733e-05
15                                     4.4090325254848872e-06
16                                     5.0842324466762647e-05
17                                    -4.6045739319177897e-05
18                                     5.3917367096155563e-06
19                                    -2.4208996280876221e-06
20                                     1.6478839508961507e-05
21                                     1.0150114390690607e-05
22                                    -1.5352863892182831e-05
23                                    -4.3417546111135163e-06
24                                    -1.2052512830192888e-05
25                                    -2.1119787741826710e-05
26                                    -7.5092847632284856e-06
27                                     1.0421805507499515e-05
28                                    -1.5648518288749588e-05
29                                    -3.6816880395073963e-05
30                                     2.0373041892868697e-05
31                                    -5.3455524807081794e-06
32                                    -1.3239625138791847e-05
33                                    -1.1944282723441659e-03
34                                     1.8659155202316454e-03
35                                     4.8543531816317683e-03
36                                    -1.5109858187626148e-04
37                                    -1.5910355692380174e-05
38                                    -6.5178227210663714e-05
39                                     1.0807314690347295e-04
40                                    -3.6373127810715461e-05
41                                     9.0067933296209403e-05
42                                     1.3763284167612428e-04
43                                     5.1326150964601473e-05
44                                     2.2049456243057011e-06
45                                     2.7067822894095658e-04
46                                    -3.4154633467674327e-04
47                                    -5.4980318306465086e-04
48                                     1.6541026069167271e-03
49                                    -1.9825613570234745e-03
50                                    -3.7183339244176517e-03
51                                    -1.5791327248197231e-03
52                                     5.3818735458311545e-04
53                                    -1.0300967697191769e-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 113
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.634365483823    3.544274224877    3.145822884407
              C     -3.482355420681    4.970309362154    2.674476633630
              C     -1.183603453253    4.314147672377    3.790855962649
              C     -1.059153555978    2.198105736873    5.365161663194
              C     -3.211637606963    0.776362433591    5.831043236117
              C     -5.503789455242    1.446730574554    4.724604094612
              H     -7.411854159903    4.073344761347    2.284055824638
              H     -7.179300162089    0.331980462920    5.088961706371
              H     -3.581519785568    6.604541900182    1.446262569231
              H      0.718811004469    1.626502380908    6.204873026328
              H     -3.100759111938   -0.862938616801    7.048555453644
              C      1.043200195302    5.921122502940    3.289878366345
              N      2.820347971703    6.293909516311    5.259544708141
              H      2.482586417387    5.378452287092    6.900963730211
              H      3.422627527035    8.089932876064    5.502272701761
              H      0.648594823871    7.625335792116    2.234742797714
              H      2.031799849415    4.484289533696    0.535911785492
              Cu     4.412264367816    4.302419196810    2.207001493835
$End
$SCF_Energy
   &GeometryIndex 113
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670866691925487e+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"]      -1.9670866691925487e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853654796319873e+01
   &eCorr [&Type "Double"]      -3.8573644196485208e+00
   &eXC [&Type "Double"]      -9.2711019215968392e+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"]      -9.5023131999999996e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1313837139400005e+02
$End
$SCF_Timings
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0                                     -1.9670867222293957e+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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$SCF_Nuc_Gradient
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$SCF_Energy
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                                                         0

0                                     -1.9670867377955651e+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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$SCF_Nuc_Gradient
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$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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              C     -5.639373425882    3.550568966264    3.155709959635
              C     -3.487108240820    4.974928673560    2.679404383824
              C     -1.185286512282    4.312893298075    3.785698017885
              C     -1.057560465209    2.192239151382    5.353904847113
              C     -3.209923284844    0.772223304290    5.824392573375
              C     -5.505456658435    1.448716360397    4.728263417575
              H     -7.419385155389    4.084096113659    2.301943259735
              H     -7.180959570435    0.334937150957    5.095627790982
              H     -3.589010598510    6.612602896385    1.456043721247
              H      0.723398908268    1.616951138485    6.184786637062
              H     -3.096554674218   -0.870703247354    7.036778062190
              C      1.041634924984    5.918060312670    3.282535651302
              N      2.818261057938    6.298073378185    5.254656526015
              H      2.463648416765    5.394575160193    6.899594799452
              H      3.403379487052    8.100266654711    5.496347800638
              H      0.645092952812    7.618082250712    2.221342955494
              H      2.059229184202    4.468218672657    0.546002941009
              Cu     4.447867615563    4.292092362784    2.231955293790
$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                                     -1.1205269191242451e-01
1                                     -2.1110797146798355e-01
2                                      5.4693841685452327e-02
3                                     -2.0077495573360249e-01
4                                     -1.3905056233597524e-01
5                                     -1.2560709036279682e-01
6                                      1.4912086010459524e-01
7                                      1.5042996256115004e-01
8                                      1.4801604081417485e-01
9                                      1.5216817895435164e-01
10                                     1.4816835212487867e-01
11                                     2.2930819104556210e-01
12                                    -4.6528836544064589e-01
13                                     2.8901084669093091e-01
14                                     2.9186891844662277e-01
15                                     2.0189598547995269e-01
16                                    -7.5014399905958928e-02
17                                     5.1421485925171595e-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                                     -1.2414679303344389e-01
1                                     -8.8545362588121179e-02
2                                     -1.5572314263232645e-01
3                                     -9.5779882933475946e-02
4                                     -1.2463725482049348e-01
5                                     -1.1818556568014316e-01
6                                      1.5413057815206188e-01
7                                      1.5359113582317174e-01
8                                      1.5835698283411259e-01
9                                      1.5900854333587788e-01
10                                     1.5387361113706288e-01
11                                    -1.7866975355128467e-01
12                                     3.4964206208125681e-02
13                                     1.9626792351480782e-01
14                                     2.0235689048567196e-01
15                                     1.6908717804753925e-01
16                                     6.6781760709901383e-02
17                                     4.3726894499100055e-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"] 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                                      1.4207829733841839e+00
1                                      1.3863940630323319e+00
2                                      9.7143353767323681e-01
3                                      1.3572331848983050e+00
4                                      9.6791972520966363e-01
5                                      1.2962368652901379e+00
6                                      1.0376906329163800e+00
7                                      1.4481457241917499e+00
8                                      9.6603961943642946e-01
9                                      1.3791287495872664e+00
10                                     9.6953868766415929e-01
11                                     9.6604122643544621e-01
12                                     9.6171591617816199e-01
13                                     9.7569418967691846e-01
14                                     2.7819794331340975e-01
15                                     4.1280617318026519e-01
16                                     8.9886089725527840e-01
17                                     8.9880926219569113e-01
18                                     3.0189186200403872e-01
19                                     5.8569041355712848e-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                                      6.1120526919124272e+00
1                                      6.2111079714679871e+00
2                                      5.9453061583145486e+00
3                                      6.2007749557336060e+00
4                                      6.1390505623359761e+00
5                                      6.1256070903627968e+00
6                                      8.5087913989540420e-01
7                                      8.4957003743884929e-01
8                                      8.5198395918582492e-01
9                                      8.4783182104564903e-01
10                                     8.5183164787512111e-01
11                                     5.7706918089544326e+00
12                                     7.4652883654406477e+00
13                                     7.1098915330906853e-01
14                                     7.0813108155337745e-01
15                                     7.9810401452004709e-01
16                                     1.0750143999059589e+00
17                                     2.8485785140748256e+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                                     -1.1205269191242717e-01
1                                     -2.1110797146798710e-01
2                                      5.4693841685451439e-02
3                                     -2.0077495573360604e-01
4                                     -1.3905056233597612e-01
5                                     -1.2560709036279682e-01
6                                      1.4912086010459580e-01
7                                      1.5042996256115071e-01
8                                      1.4801604081417508e-01
9                                      1.5216817895435097e-01
10                                     1.4816835212487889e-01
11                                     2.2930819104556743e-01
12                                    -4.6528836544064767e-01
13                                     2.8901084669093147e-01
14                                     2.9186891844662255e-01
15                                     2.0189598547995291e-01
16                                    -7.5014399905958928e-02
17                                     5.1421485925174437e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8690079289387862e+00
1                                      3.9657379921191591e+00
2                                      3.7646578875897028e+00
3                                      3.8998387811110717e+00
4                                      3.9151665166148177e+00
5                                      3.8893695086773468e+00
6                                      9.6413988261764572e-01
7                                      9.6324005489652642e-01
8                                      9.6878404615191005e-01
9                                      9.7445519245165479e-01
10                                     9.6601832820843092e-01
11                                     3.6843881303871191e+00
12                                     3.1863063648091643e+00
13                                     9.2969775348299710e-01
14                                     9.2478745285205566e-01
15                                     9.5686082917492599e-01
16                                     1.0128787305934241e+00
17                                     1.4345257924586221e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8690079289387143e+00
1                                      3.9657379921193598e+00
2                                      3.7646578875897845e+00
3                                      3.8998387811111375e+00
4                                      3.9151665166147849e+00
5                                      3.8893695086771043e+00
6                                      9.6413988261762396e-01
7                                      9.6324005489648035e-01
8                                      9.6878404615192770e-01
9                                      9.7445519245166523e-01
10                                     9.6601832820847477e-01
11                                     3.6843881303871155e+00
12                                     3.1863063648091909e+00
13                                     9.2969775348299810e-01
14                                     9.2478745285206732e-01
15                                     9.5686082917492521e-01
16                                     1.0128787305934237e+00
17                                     1.4345257924585297e+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 119
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670867191502077e+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"]      -1.9670867191502077e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8852607614236547e+01
   &eCorr [&Type "Double"]      -3.8571090802622972e+00
   &eXC [&Type "Double"]      -9.2709716694498837e+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"]      -9.4793023000000004e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1348522057499997e+02
$End
$SCF_Timings
   &GeometryIndex 119
   &TOTAL [&Type "Double"]       9.8478420000000000e+00
   &PREP [&Type "Double"]       1.2405590000000000e+00
   &FOCK [&Type "Double"]       8.3039460000000034e+00
   &DENS [&Type "Double"]       9.3241000000002572e-02
   &ETOT [&Type "Double"]       4.4270999999999727e-02
   &POP [&Type "Double"]       3.6670299999999934e-01
   &TRAFO [&Type "Double"]       4.2146999999999935e-02
   &DIIS [&Type "Double"]       4.8105000000000064e-02
   &SOSCF [&Type "Double"]       4.2622900000000019e-01
   &XC [&Type "Double"]       1.1418260000000005e+00
   &FOCKSTART [&Type "Double"]       2.7788000000001256e-02
   &SOLV [&Type "Double"]       6.2838299999999991e-01
   &SOLV_INIT [&Type "Double"]       1.0915200000000014e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.5295999999984495e-02
   &INT_DENS [&Type "Double"]       7.8642000000003875e-02
   &INT_DENSIO [&Type "Double"]       1.8898840729999997e+03
   &INT_FUNC [&Type "Double"]       7.5240000000151852e-03
   &INT_POT [&Type "Double"]       7.1017000000010100e-02
   &INT_POTIO [&Type "Double"]       3.0429999999923574e-03
   &INT_SUM [&Type "Double"]       7.6399999999887669e-04
   &SPLITRIJ [&Type "Double"]       4.5609300000000164e-01
   &COSX [&Type "Double"]       6.5544580000000003e+00
$End
$VdW_Correction
   &GeometryIndex 119
   &vdW [&Type "Double"]      -3.5701177016436700e-02
$End
$Single_Point_Data
   &GeometryIndex 119
   &FinalEnergy [&Type "Double"]      -1.9671224203272241e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 119
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6267032994167225e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1303533061515548e+01
1                                      1.1819920777314732e+00
2                                     -5.8251499228111108e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8980202300045296e+01
1                                     -6.1068772029889917e-02
2                                      6.3203623405752332e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3233307614702525e+00
1                                      1.1209233057015833e+00
2                                      4.9521241776412239e-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 120
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.638329323466    3.549810046100    3.153919309978
              C     -3.485732546665    4.973412288643    2.676846959566
              C     -1.184079699134    4.311479324216    3.783553594615
              C     -1.056869982052    2.191700801718    5.352986803486
              C     -3.209563234687    0.772438980598    5.824238684983
              C     -5.504919785282    1.448822501301    4.727671953826
              H     -7.418203702346    4.083255338053    2.299815096530
              H     -7.180682227173    0.335631978111    5.095637429113
              H     -3.587241576459    6.610416969046    1.452557238667
              H      0.723939755860    1.616490636187    6.184243230983
              H     -3.096592419825   -0.869817794479    7.037568998087
              C      1.043205268899    5.915880070750    3.279555645355
              N      2.821111860159    6.297073578952    5.253454033231
              H      2.467168244655    5.394769129524    6.899192222842
              H      3.407088330301    8.099110809470    5.494231619296
              H      0.647232423448    7.615463281398    2.217447443031
              H      2.039992497413    4.482781906371    0.571453005858
              Cu     4.444370077916    4.290102752053    2.230615368877
$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                                     -1.1217179850583658e-01
1                                     -2.1169895881003065e-01
2                                      5.4375286095447173e-02
3                                     -2.0096849639874037e-01
4                                     -1.3920337207827682e-01
5                                     -1.2614779897682737e-01
6                                      1.4893029431327753e-01
7                                      1.5019940702114765e-01
8                                      1.4773228351466428e-01
9                                      1.5193904383962753e-01
10                                     1.4799646456520077e-01
11                                     2.2560363763897673e-01
12                                    -4.6776923681989047e-01
13                                     2.8875971640319720e-01
14                                     2.9150479324802270e-01
15                                     2.0192878305582407e-01
16                                    -6.9704488049882496e-02
17                                     5.1869443994477749e-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                                     -1.2441044575107352e-01
1                                     -8.9113028360450208e-02
2                                     -1.5594692485570860e-01
3                                     -9.6273956325197751e-02
4                                     -1.2490953848340958e-01
5                                     -1.1880862946767579e-01
6                                      1.5404521148321526e-01
7                                      1.5348198016078973e-01
8                                      1.5824204000734510e-01
9                                      1.5893154839777124e-01
10                                     1.5379475911636753e-01
11                                    -1.8186881350717243e-01
12                                     3.3082892414419085e-02
13                                     1.9595759432937210e-01
14                                     2.0198223871122867e-01
15                                     1.6891225455945402e-01
16                                     7.3282251457204794e-02
17                                     4.3961856611424466e-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 120
   &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                                      1.4207514359714115e+00
1                                      1.3865122976186848e+00
2                                      9.7153284857120303e-01
3                                      1.3580926940757438e+00
4                                      9.6804896526947237e-01
5                                      1.2971130076516200e+00
6                                      1.0360225197581636e+00
7                                      1.4476980043711734e+00
8                                      9.6620649522297952e-01
9                                      1.3795356142978354e+00
10                                     9.6962857681684234e-01
11                                     9.6615111508442553e-01
12                                     9.5853817853126444e-01
13                                     9.7631400315895400e-01
14                                     2.8901233642016411e-01
15                                     4.1247502618733839e-01
16                                     8.9915155287719162e-01
17                                     8.9914178745399498e-01
18                                     3.0146882777377210e-01
19                                     5.7683504233114968e-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                                      6.1121717985058375e+00
1                                      6.2116989588100342e+00
2                                      5.9456247139045484e+00
3                                      6.2009684963987368e+00
4                                      6.1392033720782750e+00
5                                      6.1261477989768256e+00
6                                      8.5106970568672180e-01
7                                      8.4980059297885202e-01
8                                      8.5226771648533650e-01
9                                      8.4806095616037269e-01
10                                     8.5200353543479945e-01
11                                     5.7743963623610295e+00
12                                     7.4677692368198905e+00
13                                     7.1124028359680302e-01
14                                     7.0849520675197741e-01
15                                     7.9807121694417593e-01
16                                     1.0697044880498821e+00
17                                     2.8481305560055230e+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                                     -1.1217179850583747e-01
1                                     -2.1169895881003420e-01
2                                      5.4375286095451614e-02
3                                     -2.0096849639873682e-01
4                                     -1.3920337207827504e-01
5                                     -1.2614779897682560e-01
6                                      1.4893029431327820e-01
7                                      1.5019940702114798e-01
8                                      1.4773228351466350e-01
9                                      1.5193904383962731e-01
10                                     1.4799646456520055e-01
11                                     2.2560363763897051e-01
12                                    -4.6776923681989047e-01
13                                     2.8875971640319698e-01
14                                     2.9150479324802259e-01
15                                     2.0192878305582407e-01
16                                    -6.9704488049882052e-02
17                                     5.1869443994477038e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8691150929131553e+00
1                                      3.9662140918231827e+00
2                                      3.7634374868021192e+00
3                                      3.8996497947491502e+00
4                                      3.9151574903518931e+00
5                                      3.8893382793949538e+00
6                                      9.6416634586645900e-01
7                                      9.6328902228948687e-01
8                                      9.6888162036822278e-01
9                                      9.7459647959994911e-01
10                                     9.6604437260122156e-01
11                                     3.6899824325997468e+00
12                                     3.1821621350299658e+00
13                                     9.2983568482836021e-01
14                                     9.2492979894351735e-01
15                                     9.5677055347332951e-01
16                                     1.0133773320856836e+00
17                                     1.4230019734479740e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8691150929129474e+00
1                                      3.9662140918226356e+00
2                                      3.7634374868019842e+00
3                                      3.8996497947490782e+00
4                                      3.9151574903520201e+00
5                                      3.8893382793948046e+00
6                                      9.6416634586647054e-01
7                                      9.6328902228948454e-01
8                                      9.6888162036803904e-01
9                                      9.7459647959993800e-01
10                                     9.6604437260122977e-01
11                                     3.6899824325997814e+00
12                                     3.1821621350299818e+00
13                                     9.2983568482835288e-01
14                                     9.2492979894353256e-01
15                                     9.5677055347332352e-01
16                                     1.0133773320856441e+00
17                                     1.4230019734477679e+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                                     -1.9670869599519767e+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"]      -1.9670869599519767e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8854703016370053e+01
   &eCorr [&Type "Double"]      -3.8573236492983090e+00
   &eXC [&Type "Double"]      -9.2712026665668361e+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"]      -9.4828028999999994e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1329272781199995e+02
$End
$SCF_Timings
   &GeometryIndex 120
   &TOTAL [&Type "Double"]       1.1387241000000000e+01
   &PREP [&Type "Double"]       1.1543600000000001e+00
   &FOCK [&Type "Double"]       9.8533819999999981e+00
   &DENS [&Type "Double"]       1.2088600000000049e-01
   &ETOT [&Type "Double"]       7.3626999999999221e-02
   &POP [&Type "Double"]       3.8091600000000092e-01
   &TRAFO [&Type "Double"]       4.0167999999999537e-02
   &DIIS [&Type "Double"]       4.9869999999999859e-02
   &SOSCF [&Type "Double"]       4.6344799999999875e-01
   &XC [&Type "Double"]       1.9085609999999984e+00
   &FOCKSTART [&Type "Double"]       3.6502000000000701e-02
   &SOLV [&Type "Double"]       1.0110890000000006e+00
   &SOLV_INIT [&Type "Double"]       1.0223599999999999e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.3859300000000774e-01
   &INT_DENS [&Type "Double"]       1.2666200000001160e-01
   &INT_DENSIO [&Type "Double"]       3.3362119429999998e+03
   &INT_FUNC [&Type "Double"]       1.2351999999990149e-02
   &INT_POT [&Type "Double"]       1.1972499999998432e-01
   &INT_POTIO [&Type "Double"]       1.1224000000003009e-02
   &INT_SUM [&Type "Double"]       9.3500000000279471e-04
   &SPLITRIJ [&Type "Double"]       6.9649099999999975e-01
   &COSX [&Type "Double"]       6.4440739999999996e+00
$End
$VdW_Correction
   &GeometryIndex 120
   &vdW [&Type "Double"]      -3.5716376998930863e-02
$End
$Single_Point_Data
   &GeometryIndex 120
   &FinalEnergy [&Type "Double"]      -1.9671226763289756e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 120
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0712075404548153e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5354425624091745e-05
1                                      2.9280516858976683e-05
2                                      6.6046012904749342e-05
3                                     -1.5154316591325066e-05
4                                      9.7292462657384005e-05
5                                     -1.1850547734502907e-04
6                                      7.0288079267044330e-04
7                                     -4.0428860142428298e-05
8                                     -5.3097317728618130e-04
9                                     -6.8339117506189509e-05
10                                    -1.8080189145674660e-04
11                                     1.0180381442247859e-04
12                                     1.4304450945996881e-04
13                                     1.3940274883901982e-05
14                                     5.9707731132067909e-05
15                                     5.7570584486274002e-06
16                                     5.1172971476958737e-05
17                                    -4.9839701137655891e-05
18                                     5.8116042908981256e-06
19                                    -2.5103182479796200e-06
20                                     1.6840912978557943e-05
21                                     1.1425299437293666e-05
22                                    -1.7698009794348078e-05
23                                    -6.3749904709808441e-06
24                                    -1.3877599144118517e-05
25                                    -2.1403103089888593e-05
26                                    -7.7016279281957542e-06
27                                     1.2389784011797628e-05
28                                    -1.4048584546996756e-05
29                                    -4.1379034463716411e-05
30                                     2.1798937679829030e-05
31                                    -8.1700389795102372e-06
32                                    -1.6085816056053616e-05
33                                    -1.9761440037152542e-03
34                                     3.0162437425477495e-03
35                                     6.9657315792368349e-03
36                                    -1.8157641425066499e-04
37                                    -1.1894196233299282e-05
38                                    -6.7176817420279720e-05
39                                     1.0499127223161206e-04
40                                    -4.1291249107804881e-05
41                                     8.8605181905101018e-05
42                                     1.3448138602107778e-04
43                                     5.5709126333329518e-05
44                                     1.1323623060215170e-06
45                                     2.7764984635627080e-04
46                                    -3.5461094091439240e-04
47                                    -5.5630675185987081e-04
48                                     2.4465447456079462e-03
49                                    -3.0996950804580304e-03
50                                    -5.7737904712504770e-03
51                                    -1.5863293683359228e-03
52                                     5.2891294559555941e-04
53                                    -1.3173379964763379e-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 121
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.639501259330    3.550385132576    3.155581983460
              C     -3.487285147553    4.974663817561    2.678467330676
              C     -1.184742247242    4.312169612814    3.782805639595
              C     -1.056829425836    2.192131519618    5.351480978830
              C     -3.209300665674    0.772398009395    5.823394524790
              C     -5.505275735978    1.448800204503    4.728458587385
              H     -7.419913399405    4.084229176330    2.302794114804
              H     -7.180798221058    0.335479327931    5.097145941667
              H     -3.589671668654    6.612404027985    1.455203900182
              H      0.724442600464    1.616634893694    6.181591372363
              H     -3.095516743551   -0.870208386487    7.036206662773
              C      1.044936027940    5.914585632574    3.274862398064
              N      2.819257757767    6.296650467942    5.252073537552
              H      2.461559839674    5.394506387885    6.896869136697
              H      3.402184840464    8.099288425454    5.494082482078
              H      0.648177837710    7.617698883362    2.218370903339
              H      2.048359446096    4.476591190726    0.571810679610
              Cu     4.451810125729    4.290414274151    2.233788464457
$End
$SCF_Energy
   &GeometryIndex 121
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670869803857483e+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"]      -1.9670869803857483e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8854527090891494e+01
   &eCorr [&Type "Double"]      -3.8572910280519954e+00
   &eXC [&Type "Double"]      -9.2711818118943484e+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"]      -9.4826012000000001e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1331706423499998e+02
$End
$SCF_Timings
   &GeometryIndex 121
   &TOTAL [&Type "Double"]       1.1996303000000001e+01
   &PREP [&Type "Double"]       1.1673130000000000e+00
   &FOCK [&Type "Double"]       1.0537615000000001e+01
   &DENS [&Type "Double"]       1.0161199999999937e-01
   &ETOT [&Type "Double"]       5.9080999999999051e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       4.1838999999999515e-02
   &DIIS [&Type "Double"]       5.2321999999999758e-02
   &SOSCF [&Type "Double"]       3.6559899999999868e-01
   &XC [&Type "Double"]       2.2659790000000024e+00
   &FOCKSTART [&Type "Double"]       2.8120999999999619e-02
   &SOLV [&Type "Double"]       8.5382100000000127e-01
   &SOLV_INIT [&Type "Double"]       1.0598100000000010e-01
   &INT_BF [&Type "Double"]       1.2225000000000374e-01
   &INT_DENS [&Type "Double"]       1.1108999999998304e-01
   &INT_DENSIO [&Type "Double"]       3.0806269409999995e+03
   &INT_FUNC [&Type "Double"]       1.0049999999992565e-02
   &INT_POT [&Type "Double"]       1.0915500000001055e-01
   &INT_POTIO [&Type "Double"]       5.3550000000046616e-03
   &INT_SUM [&Type "Double"]       1.5890000000000626e-03
   &SPLITRIJ [&Type "Double"]       5.4269600000000207e-01
   &COSX [&Type "Double"]       7.2409619999999988e+00
$End
$VdW_Correction
   &GeometryIndex 121
   &vdW [&Type "Double"]      -3.5708899257730534e-02
$End
$Single_Point_Data
   &GeometryIndex 121
   &FinalEnergy [&Type "Double"]      -1.9671226892850061e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 121
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0591118460141932e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.5038291602646149e-06
1                                     -2.7004277624182433e-05
2                                      2.4300557918668019e-07
3                                     -4.7817707820276912e-05
4                                      6.6359196133372177e-05
5                                     -1.7239850841181773e-05
6                                      4.0775839118612563e-04
7                                     -1.0421444885430622e-04
8                                     -1.4698304486083217e-04
9                                     -5.9302775893638193e-05
10                                    -6.7346066026573561e-05
11                                     7.1362950197523202e-05
12                                     5.8326942850404559e-05
13                                    -1.3567624326094377e-05
14                                    -3.2602154411995950e-06
15                                     8.8850997939241894e-06
16                                     2.0315160744296669e-05
17                                    -1.2812684190684189e-05
18                                    -4.6715583623650075e-06
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22                                    -1.0813690743325364e-05
23                                     8.5462615454750046e-06
24                                    -1.0006347924147702e-05
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28                                     8.4648143989164877e-06
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35                                     6.5536831067102043e-03
36                                    -4.0127322330638874e-04
37                                     3.4777622966758633e-05
38                                    -5.3992816754619985e-05
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41                                     7.9108677405445365e-07
42                                     7.6766397461921966e-05
43                                    -1.9360936509606305e-05
44                                    -3.8223040720906834e-05
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51                                    -1.4767687329084560e-03
52                                     4.7573849290963343e-04
53                                    -1.9230161703621192e-04
   &Method [&Type "String"] "SCF"
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$End
$Geometry
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              C     -5.641496129024    3.551933394939    3.158757629483
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              H      3.395344898770    8.101309780559    5.493912611316
              H      0.647649216779    7.617962001736    2.217571393670
              H      2.061483850447    4.471443871578    0.572171980065
              Cu     4.463159416330    4.290941660621    2.239968664361
$End
$SCF_Energy
   &GeometryIndex 122
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                                                         0

0                                     -1.9670870013638778e+03
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                                                         0

0                                                        1
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$DFT_Energy
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   &nTotalEl [&Type "Integer"] 86
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$End
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
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   &SurfaceArea [&Type "Double"]       6.1344888944700006e+02
$End
$SCF_Timings
   &GeometryIndex 122
   &TOTAL [&Type "Double"]       9.4280039999999996e+00
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$VdW_Correction
   &GeometryIndex 122
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$End
$Single_Point_Data
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$End
$SCF_Nuc_Gradient
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                                                         0

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3                                     -2.9170363746077984e-05
4                                     -5.3552384473823131e-05
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7                                     -9.9330573860321905e-05
8                                      2.3408776425358897e-04
9                                     -1.1204764161455044e-05
10                                     5.0028955444779313e-05
11                                    -3.4305084202762700e-05
12                                    -2.7803949051783197e-05
13                                    -1.2352129930531103e-05
14                                    -3.0511225036672287e-05
15                                     1.1013255548154507e-05
16                                    -3.5223375505229312e-05
17                                     1.4702145752205277e-05
18                                    -1.0478238865854576e-05
19                                    -8.4554386273247008e-06
20                                     1.9022140431539697e-05
21                                     9.2380332278565373e-06
22                                    -1.5287801375102566e-05
23                                     6.6596531551593510e-06
24                                    -7.4076804976001018e-06
25                                     1.5024698727169098e-05
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28                                     5.3642026019794621e-06
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31                                    -1.3435929569001508e-05
32                                    -1.0936293072404444e-05
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51                                    -1.2521935616339954e-03
52                                     3.8649477555357473e-04
53                                    -2.5503140207987934e-04
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$Geometry
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              H      3.391254576052    8.103653031100    5.493315469102
              H      0.646158252115    7.616731788763    2.215836357170
              H      2.067354157138    4.466508570174    0.574319226837
              Cu     4.469905746018    4.290811990480    2.244579288338
$End
$SCF_Energy
   &GeometryIndex 123
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                                                         0

0                                     -1.9670870278386049e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
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$Solvation_Details
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$SCF_Timings
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   &INT_DENSIO [&Type "Double"]       1.5434786609999999e+03
   &INT_FUNC [&Type "Double"]       5.9169999999859613e-03
   &INT_POT [&Type "Double"]       6.3879000000000685e-02
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   &SPLITRIJ [&Type "Double"]       4.0796700000000063e-01
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$VdW_Correction
   &GeometryIndex 123
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$End
$Single_Point_Data
   &GeometryIndex 123
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$SCF_Nuc_Gradient
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                                                         0

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$Geometry
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              H      3.383348820975    8.108327943428    5.491268268670
              H      0.643165680467    7.612057017278    2.210218614069
              H      2.078994545255    4.462298795760    0.577308236650
              Cu     4.482999061249    4.288909811040    2.254328561500
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$SCF_Energy
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                                                         0

0                                     -1.9670870298809973e+03
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                                                         0

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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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53                                    -1.6980712997912318e-04
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                                                         0

0                                     -1.9670870474721398e+03
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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
   &GeometryIndex 125
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$SCF_Nuc_Gradient
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              H      2.441827035103    5.410487476840    6.895020819521
              H      3.379883435355    8.110619563514    5.488247663649
              H      0.642606852745    7.608851920261    2.204554507051
              H      2.080559699099    4.460809134512    0.581507003629
              Cu     4.491263240262    4.283394778432    2.260967187950
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$SCF_Energy
   &GeometryIndex 126
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                                                         0

0                                     -1.9670870337901258e+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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$VdW_Correction
   &GeometryIndex 126
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$End
$Single_Point_Data
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$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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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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                                                         0

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                                                         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                                      1.4202426219958808e+00
1                                      1.3868241681347269e+00
2                                      9.7143772328689360e-01
3                                      1.3590823552833664e+00
4                                      9.6790296064107184e-01
5                                      1.2964644742270834e+00
6                                      1.0409662709562066e+00
7                                      1.4480539974066617e+00
8                                      9.6597709660495334e-01
9                                      1.3790110162792524e+00
10                                     9.6966906810861131e-01
11                                     9.6611729836690674e-01
12                                     9.5036663497647167e-01
13                                     9.7460043210242431e-01
14                                     2.8985101852903117e-01
15                                     3.9584019640298490e-01
16                                     8.9950809226648831e-01
17                                     8.9946738404347848e-01
18                                     3.0534848009562382e-01
19                                     5.6873019966077654e-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                                      6.1117959808889744e+00
1                                      6.2134071348188566e+00
2                                      5.9545013204937600e+00
3                                      6.1983838428591982e+00
4                                      6.1388260968339567e+00
5                                      6.1260190725496182e+00
6                                      8.5098840536001885e-01
7                                      8.4969814109465391e-01
8                                      8.5215206959102741e-01
9                                      8.4767463785391484e-01
10                                     8.5196377208528362e-01
11                                     5.7601486638294030e+00
12                                     7.4729989247153563e+00
13                                     7.1188470206389431e-01
14                                     7.0917878127837830e-01
15                                     7.9708156620704618e-01
16                                     1.0684666716617754e+00
17                                     2.8484830215814583e+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                                     -1.1179598088897436e-01
1                                     -2.1340713481885665e-01
2                                      4.5498679506239981e-02
3                                     -1.9838384285919819e-01
4                                     -1.3882609683395675e-01
5                                     -1.2601907254961819e-01
6                                      1.4901159463998115e-01
7                                      1.5030185890534609e-01
8                                      1.4784793040897259e-01
9                                      1.5232536214608516e-01
10                                     1.4803622791471638e-01
11                                     2.3985133617059695e-01
12                                    -4.7299892471535632e-01
13                                     2.8811529793610569e-01
14                                     2.9082121872162170e-01
15                                     2.0291843379295382e-01
16                                    -6.8466671661775447e-02
17                                     5.1516978418541726e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8686508726128821e+00
1                                      3.9675654478457094e+00
2                                      3.7824916865658977e+00
3                                      3.8953926497320328e+00
4                                      3.9149068944979977e+00
5                                      3.8894634445560161e+00
6                                      9.6415528487575297e-01
7                                      9.6327748448139761e-01
8                                      9.6897581403522703e-01
9                                      9.7456875916815822e-01
10                                     9.6604179628702491e-01
11                                     3.6661960334370125e+00
12                                     3.1780402123530926e+00
13                                     9.3019947321812635e-01
14                                     9.2540201187942128e-01
15                                     9.5401712050225762e-01
16                                     1.0124473299784102e+00
17                                     1.4057719341655073e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8686508726127533e+00
1                                      3.9675654478454456e+00
2                                      3.7824916865658880e+00
3                                      3.8953926497321749e+00
4                                      3.9149068944979648e+00
5                                      3.8894634445556795e+00
6                                      9.6415528487572133e-01
7                                      9.6327748448128814e-01
8                                      9.6897581403520971e-01
9                                      9.7456875916821006e-01
10                                     9.6604179628700915e-01
11                                     3.6661960334370827e+00
12                                     3.1780402123531264e+00
13                                     9.3019947321812180e-01
14                                     9.2540201187941928e-01
15                                     9.5401712050227438e-01
16                                     1.0124473299784251e+00
17                                     1.4057719341655286e+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                                     -1.9670870276247263e+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"]      -1.9670870276247263e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853479182179910e+01
   &eCorr [&Type "Double"]      -3.8570263003788985e+00
   &eXC [&Type "Double"]      -9.2710505482558816e+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"]      -9.4580820999999995e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1372709031299996e+02
$End
$SCF_Timings
   &GeometryIndex 127
   &TOTAL [&Type "Double"]       8.9121220000000001e+00
   &PREP [&Type "Double"]       1.1251599999999999e+00
   &FOCK [&Type "Double"]       6.8499410000000003e+00
   &DENS [&Type "Double"]       7.6317000000001300e-02
   &ETOT [&Type "Double"]       7.7060600000000079e-01
   &POP [&Type "Double"]       3.8559399999999933e-01
   &TRAFO [&Type "Double"]       4.1638000000000730e-02
   &DIIS [&Type "Double"]       5.3446999999999800e-02
   &SOSCF [&Type "Double"]       2.7561899999999939e-01
   &XC [&Type "Double"]       1.1008280000000006e+00
   &FOCKSTART [&Type "Double"]       2.4819999999999176e-02
   &SOLV [&Type "Double"]       6.7548100000000000e-01
   &SOLV_INIT [&Type "Double"]       1.1679099999999987e-01
   &INT_PREP [&Type "Double"]       2.9999999993091109e-06
   &INT_BF [&Type "Double"]       1.0197099999998893e-01
   &INT_DENS [&Type "Double"]       9.3471999999991118e-02
   &INT_DENSIO [&Type "Double"]       1.5360376499999998e+03
   &INT_FUNC [&Type "Double"]       8.9590000000068226e-03
   &INT_POT [&Type "Double"]       9.8310000000015885e-02
   &INT_POTIO [&Type "Double"]       3.6859999999943049e-03
   &INT_SUM [&Type "Double"]       5.2400000000130120e-04
   &SPLITRIJ [&Type "Double"]       4.0491400000000066e-01
   &COSX [&Type "Double"]       5.0929279999999997e+00
$End
$VdW_Correction
   &GeometryIndex 127
   &vdW [&Type "Double"]      -3.5677022292643926e-02
$End
$Single_Point_Data
   &GeometryIndex 127
   &FinalEnergy [&Type "Double"]      -1.9671227046470190e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 127
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6153167102261037e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1457330991563779e+01
1                                      1.1338127723200964e+00
2                                     -5.7847567964515028e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9135230925281995e+01
1                                     -1.9897293637451519e-02
2                                      6.2396469846433753e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3221000662817843e+00
1                                      1.1139154786826448e+00
2                                      4.5489018819187255e-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 128
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.643516169145    3.555523376418    3.163257731597
              C     -3.490768758691    4.977361398568    2.680398337378
              C     -1.185472040613    4.309491226503    3.775506495931
              C     -1.054890381166    2.186031145392    5.339726171205
              C     -3.207600565732    0.768882995175    5.817191684751
              C     -5.506608656202    1.450940295042    4.731706638857
              H     -7.426167129562    4.093374781526    2.317716729223
              H     -7.182408308225    0.339281142741    5.104149298728
              H     -3.595355297834    6.617527782098    1.460605569624
              H      0.729060266009    1.607180604189    6.161766480538
              H     -3.091892766052   -0.876283082518    7.026340590157
              C      1.044508029497    5.909421411950    3.264623130501
              N      2.821071901125    6.298529562637    5.245426902020
              H      2.447343123431    5.408781976398    6.893897889343
              H      3.386548939308    8.107255606987    5.486500799594
              H      0.645979407888    7.608554779553    2.202362259582
              H      2.056398706988    4.476834522756    0.607024798333
              Cu     4.485663660539    4.280133072599    2.256787130960
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 128
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1188912801002804e-01
1                                     -2.1400856905965071e-01
2                                      4.5068479617442314e-02
3                                     -1.9864493809242756e-01
4                                     -1.3893710260227365e-01
5                                     -1.2662020810939811e-01
6                                      1.4882438937988107e-01
7                                      1.5006855563400823e-01
8                                      1.4757396875247997e-01
9                                      1.5209294493570180e-01
10                                     1.4786621724793703e-01
11                                     2.3642520994983585e-01
12                                    -4.7555231143121812e-01
13                                     2.8786143012388155e-01
14                                     2.9045491948652646e-01
15                                     2.0289399009303410e-01
16                                    -6.2975950095878863e-02
17                                     5.1949810217987391e-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 128
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2460029091493929e-01
1                                     -8.9676282517918260e-02
2                                     -1.5669097846789182e-01
3                                     -9.6702573558183680e-02
4                                     -1.2509277745387415e-01
5                                     -1.1917793752835770e-01
6                                      1.5398137538407797e-01
7                                      1.5342123801937724e-01
8                                      1.5810700066181138e-01
9                                      1.5899031024660204e-01
10                                     1.5373550943698477e-01
11                                    -1.8073483989173589e-01
12                                     2.9087096594419215e-02
13                                     1.9545745603962372e-01
14                                     2.0136022773429985e-01
15                                     1.6830030658994799e-01
16                                     8.1316010412399553e-02
17                                     4.3891914921308839e-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 128
   &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                                      1.4202724372507514e+00
1                                      1.3869670405117669e+00
2                                      9.7151425868130903e-01
3                                      1.3600044040487838e+00
4                                      9.6801329389123314e-01
5                                      1.2973695520936714e+00
6                                      1.0392778214226142e+00
7                                      1.4476546484283883e+00
8                                      9.6611911484204527e-01
9                                      1.3794331831982602e+00
10                                     9.6974106003247207e-01
11                                     9.6621806322090642e-01
12                                     9.4710293796565626e-01
13                                     9.7520811959941955e-01
14                                     3.0086939742286761e-01
15                                     3.9524795183101635e-01
16                                     8.9980174280324743e-01
17                                     8.9980918487362027e-01
18                                     3.0514854795888663e-01
19                                     5.5966988798579420e-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                                      6.1118891280100245e+00
1                                      6.2140085690596454e+00
2                                      5.9549315203825577e+00
3                                      6.1986449380924276e+00
4                                      6.1389371026022728e+00
5                                      6.1266202081093999e+00
6                                      8.5117561062011937e-01
7                                      8.4993144436599166e-01
8                                      8.5242603124751981e-01
9                                      8.4790705506429820e-01
10                                     8.5213378275206209e-01
11                                     5.7635747900501579e+00
12                                     7.4755523114312208e+00
13                                     7.1213856987611868e-01
14                                     7.0954508051347343e-01
15                                     7.9710600990696601e-01
16                                     1.0629759500958789e+00
17                                     2.8480501897820140e+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                                     -1.1188912801002449e-01
1                                     -2.1400856905964538e-01
2                                      4.5068479617442314e-02
3                                     -1.9864493809242756e-01
4                                     -1.3893710260227277e-01
5                                     -1.2662020810939989e-01
6                                      1.4882438937988063e-01
7                                      1.5006855563400834e-01
8                                      1.4757396875248019e-01
9                                      1.5209294493570180e-01
10                                     1.4786621724793791e-01
11                                     2.3642520994984206e-01
12                                    -4.7555231143122079e-01
13                                     2.8786143012388132e-01
14                                     2.9045491948652657e-01
15                                     2.0289399009303399e-01
16                                    -6.2975950095878863e-02
17                                     5.1949810217985970e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8687786960057338e+00
1                                      3.9681214662929438e+00
2                                      3.7814999337241915e+00
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7                                      9.6333236084306706e-01
8                                      9.6906473409688232e-01
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15                                     9.5393441549263436e-01
16                                     1.0128587029264968e+00
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                                                         0

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16                                     1.0128587029265073e+00
17                                     1.3939969341765277e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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                                                         0

0                                     -1.9670873707364078e+03
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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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$SCF_Nuc_Gradient
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6                                      7.1620254832085778e-04
7                                     -4.7106349896311177e-05
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9                                     -6.6686356553406203e-05
10                                    -1.8141235118207050e-04
11                                     1.0325369612776674e-04
12                                     1.4352333470199968e-04
13                                     1.3763280524767014e-05
14                                     5.9377545906381810e-05
15                                     6.2387649192325451e-06
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23                                    -8.7481194077991509e-06
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52                                     5.1872434670583801e-04
53                                    -1.6298636886837308e-04
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$Geometry
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              H      0.646895238990    7.610868655116    2.203299741750
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              Cu     4.493276920648    4.280510537854    2.260196420019
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$SCF_Energy
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                                                         0

0                                     -1.9670874000620520e+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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$SCF_Nuc_Gradient
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$SCF_Energy
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$DFT_Energy
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0                                     -1.9670874406786006e+03
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              H      3.361879289583    8.116544561981    5.483109430159
              H      0.641772450689    7.604903607664    2.194578957805
              H      2.097391205916    4.455944781956    0.613474824110
              Cu     4.526482197277    4.279670820914    2.282622631226
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                                                         0

0                                     -1.9670874451422760e+03
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                                                         0

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$DFT_Energy
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$DFT_Energy
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   &INT_FUNC [&Type "Double"]       5.7190000000029162e-03
   &INT_POT [&Type "Double"]       6.8681000000002435e-02
   &INT_POTIO [&Type "Double"]       2.8379999999950112e-03
   &INT_SUM [&Type "Double"]       1.2680000000004910e-03
   &SPLITRIJ [&Type "Double"]       4.2458500000000021e-01
   &COSX [&Type "Double"]       4.8666620000000016e+00
$End
$VdW_Correction
   &GeometryIndex 133
   &vdW [&Type "Double"]      -3.5648441012876390e-02
$End
$Single_Point_Data
   &GeometryIndex 133
   &FinalEnergy [&Type "Double"]      -1.9671231116945164e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 133
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                                                         0

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11                                    -7.6255461486055541e-05
12                                    -3.7638654978205076e-05
13                                    -2.3422283266384572e-05
14                                     4.7613134529539316e-06
15                                     1.1256534293252126e-05
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18                                    -1.9318698377124299e-08
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21                                     1.1408470916152153e-05
22                                    -1.7347334530782926e-05
23                                    -9.5451302891527348e-07
24                                    -1.5599067803755866e-05
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51                                    -3.5722761038138161e-04
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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     -5.650564078635    3.563495090473    3.176549820323
              C     -3.497584538866    4.983135643311    2.686901815484
              C     -1.188029455310    4.307449813854    3.767492366099
              C     -1.053151342476    2.178720992541    5.324141438572
              C     -3.206001514501    0.764196816681    5.809002075465
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              H     -7.436559347910    4.107201825383    2.341838526435
              H     -7.185429843777    0.344317338794    5.115665306144
              H     -3.605827633282    6.627595453840    1.473212647989
              H      0.734402741572    1.594598746005    6.134632545403
              H     -3.086883236263   -0.884979394514    7.012387654213
              C      1.044928971821    5.902898909633    3.250211248505
              N      2.816985815333    6.302627463487    5.238921884276
              H      2.420798889267    5.425211388480    6.889055527050
              H      3.357621415933    8.119148038200    5.479870694780
              H      0.641108102118    7.601350498823    2.188292040100
              H      2.099427206510    4.453454020890    0.618443944559
              Cu     4.536138511069    4.274447727027    2.290549497086
$End
$SCF_Energy
   &GeometryIndex 134
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670874502381369e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 134
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670874502381369e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8854218083396432e+01
   &eCorr [&Type "Double"]      -3.8569222022708320e+00
   &eXC [&Type "Double"]      -9.2711140285667270e+01
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$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"]      -9.4368909000000001e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1412518006000005e+02
$End
$SCF_Timings
   &GeometryIndex 134
   &TOTAL [&Type "Double"]       1.6058130999999999e+01
   &PREP [&Type "Double"]       1.7354670000000001e+00
   &FOCK [&Type "Double"]       1.3350894000000000e+01
   &DENS [&Type "Double"]       9.4174000000002422e-02
   &ETOT [&Type "Double"]       1.3751949999999988e+00
   &TRAFO [&Type "Double"]       3.9375999999997191e-02
   &DIIS [&Type "Double"]       5.5614999999999526e-02
   &SOSCF [&Type "Double"]       2.8005600000000008e-01
   &XC [&Type "Double"]       7.9096180000000018e+00
   &FOCKSTART [&Type "Double"]       3.4096999999998712e-02
   &SOLV [&Type "Double"]       6.7179099999999980e-01
   &SOLV_INIT [&Type "Double"]       1.2546999999999997e-01
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.4389000000006718e-02
   &INT_DENS [&Type "Double"]       8.5193000000005625e-02
   &INT_DENSIO [&Type "Double"]       3.3492022309999993e+03
   &INT_FUNC [&Type "Double"]       8.1290000000011631e-03
   &INT_POT [&Type "Double"]       8.8711000000000872e-02
   &INT_POTIO [&Type "Double"]       3.3599999999980312e-03
   &INT_SUM [&Type "Double"]       1.2730000000003017e-03
   &SPLITRIJ [&Type "Double"]       4.4718300000000055e-01
   &COSX [&Type "Double"]       4.7284919999999984e+00
$End
$VdW_Correction
   &GeometryIndex 134
   &vdW [&Type "Double"]      -3.5647036555592274e-02
$End
$Single_Point_Data
   &GeometryIndex 134
   &FinalEnergy [&Type "Double"]      -1.9671230972746926e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 134
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6536695184567827e-02
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7                                      1.3729779288407777e-04
8                                     -1.0745299998905380e-04
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11                                    -1.8670642457677860e-05
12                                     3.1988041262502522e-06
13                                    -2.3045269371849500e-05
14                                     8.6335872247770477e-06
15                                     8.7875587089904315e-06
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17                                    -2.9435881701458499e-06
18                                    -1.1742619604572318e-06
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51                                    -1.6289278054142748e-04
52                                     1.0199791160412703e-04
53                                     4.7047616089055571e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 135
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              C      1.044003944400    5.904696922039    3.251757901855
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              H      3.360673293199    8.116834966791    5.480323738331
              H      0.642440760924    7.603688880863    2.189966551259
              H      2.094427056613    4.455334056600    0.618316091678
              Cu     4.534014119549    4.273226614406    2.287682761594
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 135
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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                                     -1.1137637014789004e-01
1                                     -2.1598142774759133e-01
2                                      3.6687987364187435e-02
3                                     -1.9592957871108130e-01
4                                     -1.3838347634575765e-01
5                                     -1.2658546841580431e-01
6                                      1.4890561131015767e-01
7                                      1.5015415102615215e-01
8                                      1.4765697966115454e-01
9                                      1.5243297289182578e-01
10                                     1.4792532590175012e-01
11                                     2.4970890832665749e-01
12                                    -4.8077844701017636e-01
13                                     2.8718674297891855e-01
14                                     2.8973262950477885e-01
15                                     2.0387109903024281e-01
16                                    -6.1683074946812910e-02
17                                     5.1645543532911020e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 135
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                                                         0

0                                                        6
1                                                        6
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3                                                        6
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6                                                        1
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9                                                        1
10                                                       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                                     -1.2452274366957194e-01
1                                     -8.9662312107481767e-02
2                                     -1.5727178458405522e-01
3                                     -9.6628193734295209e-02
4                                     -1.2500020004202650e-01
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6                                      1.5400510170354886e-01
7                                      1.5347132372066097e-01
8                                      1.5808908625968610e-01
9                                      1.5912890654069978e-01
10                                     1.5375639425389653e-01
11                                    -1.7619169604768992e-01
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13                                     1.9525670009519458e-01
14                                     2.0110334881413849e-01
15                                     1.6783699164535271e-01
16                                     8.2935877455614593e-02
17                                     4.3579333004574394e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 135
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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                                      1.4196046063051664e+00
1                                      1.3871728950347348e+00
2                                      9.7143224309368037e-01
3                                      1.3609250516369860e+00
4                                      9.6795031940988818e-01
5                                      1.2966267631965349e+00
6                                      1.0443680916167986e+00
7                                      1.4479567919863712e+00
8                                      9.6591822516985815e-01
9                                      1.3788704596389867e+00
10                                     9.6973938947297722e-01
11                                     9.6623149549403597e-01
12                                     9.3826101890068103e-01
13                                     9.7332838184790726e-01
14                                     3.0314973794857503e-01
15                                     3.7808673280383104e-01
16                                     9.0016874412541925e-01
17                                     9.0015731442683555e-01
18                                     3.0949380546501559e-01
19                                     5.5019118243843512e-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                                      6.1113763701478909e+00
1                                      6.2159814277475913e+00
2                                      5.9633120126358081e+00
3                                      6.1959295787110813e+00
4                                      6.1383834763457585e+00
5                                      6.1265854684158008e+00
6                                      8.5109438868984255e-01
7                                      8.4984584897384774e-01
8                                      8.5234302033884557e-01
9                                      8.4756702710817433e-01
10                                     8.5207467409824944e-01
11                                     5.7502910916733416e+00
12                                     7.4807784470101710e+00
13                                     7.1281325702108123e-01
14                                     7.1026737049522115e-01
15                                     7.9612890096975686e-01
16                                     1.0616830749468122e+00
17                                     2.8483544564670886e+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                                     -1.1137637014789092e-01
1                                     -2.1598142774759133e-01
2                                      3.6687987364191876e-02
3                                     -1.9592957871108130e-01
4                                     -1.3838347634575854e-01
5                                     -1.2658546841580076e-01
6                                      1.4890561131015745e-01
7                                      1.5015415102615226e-01
8                                      1.4765697966115443e-01
9                                      1.5243297289182567e-01
10                                     1.4792532590175056e-01
11                                     2.4970890832665837e-01
12                                    -4.8077844701017103e-01
13                                     2.8718674297891877e-01
14                                     2.8973262950477885e-01
15                                     2.0387109903024314e-01
16                                    -6.1683074946812244e-02
17                                     5.1645543532911375e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8679997718650654e+00
1                                      3.9694506650984511e+00
2                                      3.8000823279000597e+00
3                                      3.8908110920700594e+00
4                                      3.9144513124128739e+00
5                                      3.8896294385839205e+00
6                                      9.6416148980139826e-01
7                                      9.6333022801319168e-01
8                                      9.6918140579608603e-01
9                                      9.7472910826440606e-01
10                                     9.6605063814915471e-01
11                                     3.6478948985240756e+00
12                                     3.1693132581478292e+00
13                                     9.3070670645610876e-01
14                                     9.2603232153623138e-01
15                                     9.5113047961358876e-01
16                                     1.0117171651389447e+00
17                                     1.3749853344648812e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8679997718651737e+00
1                                      3.9694506650986723e+00
2                                      3.8000823279000766e+00
3                                      3.8908110920699501e+00
4                                      3.9144513124128313e+00
5                                      3.8896294385841443e+00
6                                      9.6416148980138161e-01
7                                      9.6333022801323331e-01
8                                      9.6918140579617018e-01
9                                      9.7472910826434389e-01
10                                     9.6605063814914960e-01
11                                     3.6478948985240160e+00
12                                     3.1693132581478665e+00
13                                     9.3070670645611064e-01
14                                     9.2603232153622672e-01
15                                     9.5113047961359243e-01
16                                     1.0117171651389294e+00
17                                     1.3749853344648386e+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 135
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670874537544380e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 135
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670874537544380e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8854376466286780e+01
   &eCorr [&Type "Double"]      -3.8569293014427286e+00
   &eXC [&Type "Double"]      -9.2711305767729513e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 135
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4366264000000005e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1407977476999997e+02
$End
$SCF_Timings
   &GeometryIndex 135
   &TOTAL [&Type "Double"]       8.5735619999999990e+00
   &PREP [&Type "Double"]       1.2108500000000000e+00
   &FOCK [&Type "Double"]       7.3061569999999989e+00
   &DENS [&Type "Double"]       8.2383999999999347e-02
   &ETOT [&Type "Double"]       6.1147000000001839e-02
   &POP [&Type "Double"]       3.2132599999999911e-01
   &TRAFO [&Type "Double"]       3.8987000000000549e-02
   &DIIS [&Type "Double"]       5.0117999999999885e-02
   &SOSCF [&Type "Double"]       2.8687699999999916e-01
   &XC [&Type "Double"]       1.4269250000000011e+00
   &FOCKSTART [&Type "Double"]       2.6831999999999967e-02
   &SOLV [&Type "Double"]       6.4810499999999838e-01
   &SOLV_INIT [&Type "Double"]       1.1454699999999995e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.2944999999996707e-02
   &INT_DENS [&Type "Double"]       7.3373000000008126e-02
   &INT_DENSIO [&Type "Double"]       1.9306137730000000e+03
   &INT_FUNC [&Type "Double"]       6.8719999999884429e-03
   &INT_POT [&Type "Double"]       7.2598000000003715e-02
   &INT_POTIO [&Type "Double"]       3.6829999999965501e-03
   &INT_SUM [&Type "Double"]       9.7899999999828680e-04
   &SPLITRIJ [&Type "Double"]       5.2156100000000016e-01
   &COSX [&Type "Double"]       5.0047029999999983e+00
$End
$VdW_Correction
   &GeometryIndex 135
   &vdW [&Type "Double"]      -3.5649433314293447e-02
$End
$Single_Point_Data
   &GeometryIndex 135
   &FinalEnergy [&Type "Double"]      -1.9671231031877523e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 135
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6040138560435664e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1623554575687734e+01
1                                      1.0888272958109437e+00
2                                     -5.7341398823882486e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9303013493519639e+01
1                                      1.7820604775477644e-02
2                                      6.1480331929945891e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3205410821680950e+00
1                                      1.1066479005864214e+00
2                                      4.1389331060634049e-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 136
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.649192896524    3.561663147101    3.173422421491
              C     -3.496266504318    4.981447229050    2.684102029855
              C     -1.187089404305    4.307175149837    3.766670691130
              C     -1.052894563555    2.179742741091    5.325235092940
              C     -3.205652245518    0.765050317462    5.809673126446
              C     -5.508577940281    1.453340369747    4.736332180119
              H     -7.434813204329    4.104301253328    2.337209007543
              H     -7.184467641513    0.343534519795    5.113903659404
              H     -3.604103631175    6.624958913627    1.469101087942
              H      0.734410156647    1.596936206847    6.137226668797
              H     -3.087057682625   -0.883148601274    7.014437715796
              C      1.045550532870    5.902509173786    3.248798313526
              N      2.820782842097    6.300019080481    5.236934514311
              H      2.426367633322    5.423309383986    6.887891821402
              H      3.364350544501    8.115656920446    5.478237195755
              H      0.644547461782    7.601080345875    2.186121823120
              H      2.075436378866    4.470071205444    0.643562809078
              Cu     4.530564125620    4.271175241383    2.286128479665
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 136
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1148206476716638e-01
1                                     -2.1650510546613955e-01
2                                      3.6044778093963892e-02
3                                     -1.9616983972394486e-01
4                                     -1.3853510070642727e-01
5                                     -1.2716668280637933e-01
6                                      1.4871395665451992e-01
7                                      1.4992747574542475e-01
8                                      1.4736246830224542e-01
9                                      1.5219410906418540e-01
10                                     1.4775221441888498e-01
11                                     2.4655100541735919e-01
12                                    -4.8337621614450210e-01
13                                     2.8693477657585298e-01
14                                     2.8936914214916531e-01
15                                     2.0376703357327608e-01
16                                    -5.6014152493601532e-02
17                                     5.2063220211339356e-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 136
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2479378227529825e-01
1                                     -9.0237357876671531e-02
2                                     -1.5746752325090263e-01
3                                     -9.7131993811234274e-02
4                                     -1.2528036410084908e-01
5                                     -1.1954178355186951e-01
6                                      1.5391677086528843e-01
7                                      1.5336051304352283e-01
8                                      1.5796792005761706e-01
9                                      1.5904823129890944e-01
10                                     1.5367566458226445e-01
11                                    -1.7953707728021318e-01
12                                     2.4994449153436626e-02
13                                     1.9495119627682422e-01
14                                     2.0073376083458416e-01
15                                     1.6766082391676185e-01
16                                     8.9445963245053273e-02
17                                     4.3823458887297306e-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 136
   &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                                      1.4196340817141619e+00
1                                      1.3873103045954940e+00
2                                      9.7152291152502568e-01
3                                      1.3617965628017621e+00
4                                      9.6810234162843956e-01
5                                      1.2974083731071917e+00
6                                      1.0427000299082512e+00
7                                      1.4475350339127164e+00
8                                      9.6607938057318021e-01
9                                      1.3793210149324060e+00
10                                     9.6981294042940580e-01
11                                     9.6632410621813158e-01
12                                     9.3496644063481782e-01
13                                     9.7393362615068435e-01
14                                     3.1436391969079303e-01
15                                     3.7728128171892905e-01
16                                     9.0046454028485168e-01
17                                     9.0050314902914519e-01
18                                     3.0952101760862272e-01
19                                     5.4097323914064088e-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                                      6.1114820647671628e+00
1                                      6.2165051054661316e+00
2                                      5.9639552219060352e+00
3                                      6.1961698397239440e+00
4                                      6.1385351007064290e+00
5                                      6.1271666828063829e+00
6                                      8.5128604334548053e-01
7                                      8.5007252425457502e-01
8                                      8.5263753169775469e-01
9                                      8.4780589093581460e-01
10                                     8.5224778558111502e-01
11                                     5.7534489945826426e+00
12                                     7.4833762161444994e+00
13                                     7.1306522342414724e-01
14                                     7.1063085785083469e-01
15                                     7.9623296642672414e-01
16                                     1.0560141524936011e+00
17                                     2.8479367797886592e+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                                     -1.1148206476716283e-01
1                                     -2.1650510546613155e-01
2                                      3.6044778093964780e-02
3                                     -1.9616983972394397e-01
4                                     -1.3853510070642905e-01
5                                     -1.2716668280638288e-01
6                                      1.4871395665451947e-01
7                                      1.4992747574542498e-01
8                                      1.4736246830224531e-01
9                                      1.5219410906418540e-01
10                                     1.4775221441888498e-01
11                                     2.4655100541735742e-01
12                                    -4.8337621614449944e-01
13                                     2.8693477657585276e-01
14                                     2.8936914214916531e-01
15                                     2.0376703357327586e-01
16                                    -5.6014152493601088e-02
17                                     5.2063220211340777e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8681559642715193e+00
1                                      3.9698924905582516e+00
2                                      3.7991480956581523e+00
3                                      3.8906137936989129e+00
4                                      3.9145370910394801e+00
5                                      3.8896092651781418e+00
6                                      9.6418746583909409e-01
7                                      9.6338095409481883e-01
8                                      9.6927049172818425e-01
9                                      9.7488354979386438e-01
10                                     9.6607616861052548e-01
11                                     3.6532856927303792e+00
12                                     3.1653539602495204e+00
13                                     9.3084448733529424e-01
14                                     9.2617204123318642e-01
15                                     9.5106354385528924e-01
16                                     1.0120217740395385e+00
17                                     1.3630527246349047e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8681559642713044e+00
1                                      3.9698924905580881e+00
2                                      3.7991480956583237e+00
3                                      3.8906137936990124e+00
4                                      3.9145370910395156e+00
5                                      3.8896092651780263e+00
6                                      9.6418746583906367e-01
7                                      9.6338095409485813e-01
8                                      9.6927049172818480e-01
9                                      9.7488354979386327e-01
10                                     9.6607616861061618e-01
11                                     3.6532856927303641e+00
12                                     3.1653539602495346e+00
13                                     9.3084448733529901e-01
14                                     9.2617204123320118e-01
15                                     9.5106354385528347e-01
16                                     1.0120217740395301e+00
17                                     1.3630527246347484e+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 136
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670878979622325e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 136
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670878979622325e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856644866316998e+01
   &eCorr [&Type "Double"]      -3.8571491781003298e+00
   &eXC [&Type "Double"]      -9.2713794044417327e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 136
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4425870999999995e-02
   &NPoints [&Type "Integer"] 1650
   &SurfaceArea [&Type "Double"]       6.1395959696700004e+02
$End
$SCF_Timings
   &GeometryIndex 136
   &TOTAL [&Type "Double"]       1.3942382000000000e+01
   &PREP [&Type "Double"]       1.1805420000000000e+00
   &FOCK [&Type "Double"]       1.1635329000000000e+01
   &DENS [&Type "Double"]       1.3555899999999887e-01
   &ETOT [&Type "Double"]       7.9073000000000615e-02
   &POP [&Type "Double"]       3.8534099999999860e-01
   &TRAFO [&Type "Double"]       4.0333999999999648e-02
   &DIIS [&Type "Double"]       5.3282999999999969e-02
   &SOSCF [&Type "Double"]       5.0343999999999900e-01
   &XC [&Type "Double"]       1.9742079999999995e+00
   &FOCKSTART [&Type "Double"]       3.4791000000001349e-02
   &SOLV [&Type "Double"]       1.7122859999999989e+00
   &SOLV_INIT [&Type "Double"]       1.1491500000000010e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.4914400000000727e-01
   &INT_DENS [&Type "Double"]       1.3784399999999986e-01
   &INT_DENSIO [&Type "Double"]       3.7114088130000000e+03
   &INT_FUNC [&Type "Double"]       1.3216000000003447e-02
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              C      1.045795091243    5.895167271754    3.232806604758
              N      2.815529853984    6.305093452628    5.230023695497
              H      2.397172122412    5.441737630975    6.882480291017
              H      3.332274952501    8.128914550417    5.470465268121
              H      0.639706023907    7.592386243918    2.169302958665
              H      2.122623104708    4.443264731435    0.657497856551
              Cu     4.586246968388    4.266714110030    2.325917634081
$End
$SCF_Energy
   &GeometryIndex 142
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670879841128424e+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"]      -1.9670879841128424e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8855158735230390e+01
   &eCorr [&Type "Double"]      -3.8568083983740151e+00
   &eXC [&Type "Double"]      -9.2711967133604404e+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"]      -9.4156963999999996e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1461244029800002e+02
$End
$SCF_Timings
   &GeometryIndex 142
   &TOTAL [&Type "Double"]       7.4862249999999992e+00
   &PREP [&Type "Double"]       1.1792700000000000e+00
   &FOCK [&Type "Double"]       6.1803420000000022e+00
   &DENS [&Type "Double"]       7.2220999999999869e-02
   &ETOT [&Type "Double"]       5.1026999999997269e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       3.9462999999999582e-02
   &DIIS [&Type "Double"]       4.7902000000000111e-02
   &SOSCF [&Type "Double"]       2.3694100000000073e-01
   &XC [&Type "Double"]       1.2456140000000000e+00
   &FOCKSTART [&Type "Double"]       2.4400000000001087e-02
   &SOLV [&Type "Double"]       5.7008399999999915e-01
   &SOLV_INIT [&Type "Double"]       9.6481999999999957e-02
   &INT_BF [&Type "Double"]       5.8821999999994823e-02
   &INT_DENS [&Type "Double"]       5.7025000000001214e-02
   &INT_DENSIO [&Type "Double"]       1.4724677700000000e+03
   &INT_FUNC [&Type "Double"]       5.8909999999992024e-03
   &INT_POT [&Type "Double"]       5.6149000000002669e-02
   &INT_POTIO [&Type "Double"]       2.7149999999975805e-03
   &INT_SUM [&Type "Double"]       9.9500000000007915e-04
   &SPLITRIJ [&Type "Double"]       4.2804600000000015e-01
   &COSX [&Type "Double"]       4.4147319999999990e+00
$End
$VdW_Correction
   &GeometryIndex 142
   &vdW [&Type "Double"]      -3.5615894602099962e-02
$End
$Single_Point_Data
   &GeometryIndex 142
   &FinalEnergy [&Type "Double"]      -1.9671236000074446e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 142
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.0983062619519044e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2718363766269381e-05
1                                     -1.2155361826688309e-05
2                                      1.8088410054740008e-05
3                                      3.6153889595791811e-05
4                                      4.1982274354428423e-05
5                                      2.6770849276184388e-05
6                                     -1.5381571186600572e-04
7                                      1.3846301550279462e-04
8                                     -1.2081294780231787e-04
9                                      7.5913998162047960e-05
10                                     1.5286267918592303e-05
11                                    -2.1245724467793730e-05
12                                    -7.1742709003400659e-07
13                                    -2.3827705157896458e-05
14                                     1.2595723585378637e-05
15                                     1.0387646785999481e-05
16                                    -2.7964974736611743e-06
17                                    -2.9318958101561866e-07
18                                    -4.7285137232708045e-07
19                                    -5.7759999564009986e-06
20                                     1.0001615000024730e-05
21                                     7.2478125223383860e-06
22                                    -1.3063894192292158e-05
23                                     1.9454767888320306e-06
24                                    -1.8232799507992279e-05
25                                    -5.4708660229146086e-06
26                                     5.3077737327034992e-06
27                                    -6.5340646336887028e-06
28                                    -2.6129344335471547e-05
29                                    -2.5768523386257959e-06
30                                     2.7640229435055095e-05
31                                    -1.0570984861700062e-05
32                                    -8.6294952815209704e-06
33                                    -4.9738448506861897e-03
34                                     6.7301216528459365e-03
35                                     1.2090426378043483e-02
36                                     3.7243341241026547e-04
37                                     1.5322193060620672e-05
38                                     2.3875124558550190e-04
39                                    -6.1153911935127227e-05
40                                    -2.5468130380295733e-05
41                                    -1.9944398066321371e-05
42                                    -5.8839942026835861e-05
43                                     3.4025418194704316e-05
44                                    -3.7906840003535357e-05
45                                    -2.4717370036266034e-04
46                                    -4.9776574499755459e-05
47                                    -2.8526148695615626e-06
48                                     5.1929629969200090e-03
49                                    -6.8932620498585130e-03
50                                    -1.2214984596954774e-02
51                                    -1.8923621301458835e-04
52                                     9.3096143019419093e-05
53                                     2.5359088337552414e-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 143
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.656670911468    3.569664524986    3.187146501064
              C     -3.503763892860    4.987489116241    2.690803187149
              C     -1.190034015723    4.305518434793    3.758348096803
              C     -1.051267996972    2.172560221518    5.309001006388
              C     -3.203848479224    0.760240612605    5.800978618636
              C     -5.511436732422    1.456234706905    4.742517263357
              H     -7.445824307011    4.118148012185    2.362335608640
              H     -7.187304382850    0.348331269742    5.125775443927
              H     -3.615564004736    6.635527711443    1.482313161572
              H      0.740013587749    1.584937796862    6.108759210490
              H     -3.081700483666   -0.892121031792    6.999700433187
              C      1.044878733827    5.896842966801    3.234244483407
              N      2.816392163148    6.303591100534    5.229229325719
              H      2.399089463228    5.439873051645    6.881782404358
              H      3.335157650143    8.126714660891    5.470856754976
              H      0.641190214497    7.594475325818    2.170595068251
              H      2.118132308838    4.445371349805    0.657201101205
              Cu     4.584455047062    4.265422767030    2.323400969192
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 143
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1112298679747390e-01
1                                     -2.1867802155093319e-01
2                                      2.8096236887041215e-02
3                                     -1.9316549067448641e-01
4                                     -1.3802149212346126e-01
5                                     -1.2697026356646113e-01
6                                      1.4878968957196670e-01
7                                      1.5004429377723727e-01
8                                      1.4751715727208081e-01
9                                      1.5256299021246855e-01
10                                     1.4778679114715110e-01
11                                     2.5879484243597606e-01
12                                    -4.8869755683143978e-01
13                                     2.8624900991899693e-01
14                                     2.8861302654978638e-01
15                                     2.0469494250281839e-01
16                                    -5.4688790355554406e-02
17                                     5.1819562162390298e-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 143
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2472103417918401e-01
1                                     -9.0220885252676020e-02
2                                     -1.5812949754320016e-01
3                                     -9.7040770109631858e-02
4                                     -1.2518723600204051e-01
5                                     -1.1925774992116445e-01
6                                      1.5394064142973163e-01
7                                      1.5341257901656591e-01
8                                      1.5794625948058971e-01
9                                      1.5920455874543249e-01
10                                     1.5369525112964644e-01
11                                    -1.7482925365648772e-01
12                                     2.2566063199119135e-02
13                                     1.9475114981206076e-01
14                                     2.0046842568125489e-01
15                                     1.6715862054825292e-01
16                                     9.1190876523373210e-02
17                                     4.3505200109797570e-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 143
   &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                                      1.4190006117075911e+00
1                                      1.3876044187114236e+00
2                                      9.7142814521310850e-01
3                                      1.3629725741198622e+00
4                                      9.6788805412123502e-01
5                                      1.2965648119346576e+00
6                                      1.0477723527296796e+00
7                                      1.4476411382417218e+00
8                                      9.6587493567600391e-01
9                                      1.3787462567644795e+00
10                                     9.6988347811845466e-01
11                                     9.6625064887050327e-01
12                                     9.2533280818604047e-01
13                                     9.7186726119765821e-01
14                                     3.1852277896553266e-01
15                                     3.5944640652813420e-01
16                                     9.0083620675437936e-01
17                                     9.0086684035864784e-01
18                                     3.1447591811869036e-01
19                                     5.2970627124646463e-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                                      6.1111229867974703e+00
1                                      6.2186780215509341e+00
2                                      5.9719037631129606e+00
3                                      6.1931654906744873e+00
4                                      6.1380214921234622e+00
5                                      6.1269702635664647e+00
6                                      8.5121031042803330e-01
7                                      8.4995570622276273e-01
8                                      8.5248284272791897e-01
9                                      8.4743700978753189e-01
10                                     8.5221320885284912e-01
11                                     5.7412051575640204e+00
12                                     7.4886975568314353e+00
13                                     7.1375099008100307e-01
14                                     7.1138697345021329e-01
15                                     7.9530505749718161e-01
16                                     1.0546887903555544e+00
17                                     2.8481804378376115e+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                                     -1.1112298679747035e-01
1                                     -2.1867802155093408e-01
2                                      2.8096236887039439e-02
3                                     -1.9316549067448729e-01
4                                     -1.3802149212346215e-01
5                                     -1.2697026356646468e-01
6                                      1.4878968957196670e-01
7                                      1.5004429377723727e-01
8                                      1.4751715727208103e-01
9                                      1.5256299021246811e-01
10                                     1.4778679114715088e-01
11                                     2.5879484243597961e-01
12                                    -4.8869755683143534e-01
13                                     2.8624900991899693e-01
14                                     2.8861302654978671e-01
15                                     2.0469494250281839e-01
16                                    -5.4688790355554406e-02
17                                     5.1819562162388522e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8675517881005073e+00
1                                      3.9715080893310919e+00
2                                      3.8175756235972429e+00
3                                      3.8854942424830758e+00
4                                      3.9138322796807197e+00
5                                      3.8897482086071165e+00
6                                      9.6418448299600579e-01
7                                      9.6336696536634281e-01
8                                      9.6936665047772230e-01
9                                      9.7483754568332981e-01
10                                     9.6607372903291333e-01
11                                     3.6297107778721180e+00
12                                     3.1600937784616683e+00
13                                     9.3120276849379180e-01
14                                     9.2667300399349606e-01
15                                     9.4826337667114324e-01
16                                     1.0105990382665100e+00
17                                     1.3417214189042141e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8675517881006423e+00
1                                      3.9715080893312207e+00
2                                      3.8175756235973726e+00
3                                      3.8854942424832020e+00
4                                      3.9138322796807454e+00
5                                      3.8897482086071378e+00
6                                      9.6418448299604687e-01
7                                      9.6336696536631639e-01
8                                      9.6936665047774462e-01
9                                      9.7483754568337788e-01
10                                     9.6607372903294519e-01
11                                     3.6297107778722824e+00
12                                     3.1600937784616825e+00
13                                     9.3120276849377559e-01
14                                     9.2667300399349273e-01
15                                     9.4826337667118010e-01
16                                     1.0105990382664993e+00
17                                     1.3417214189041999e+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 143
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670879879441870e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 143
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670879879441870e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8855319952837789e+01
   &eCorr [&Type "Double"]      -3.8568148122593540e+00
   &eXC [&Type "Double"]      -9.2712134765097147e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 143
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4153324999999996e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1455885301299998e+02
$End
$SCF_Timings
   &GeometryIndex 143
   &TOTAL [&Type "Double"]       1.5318213999999999e+01
   &PREP [&Type "Double"]       1.1485630000000000e+00
   &FOCK [&Type "Double"]       8.6204570000000000e+00
   &DENS [&Type "Double"]       8.0503000000001990e-02
   &ETOT [&Type "Double"]       3.2963420000000005e+00
   &POP [&Type "Double"]       3.1857399999999814e-01
   &TRAFO [&Type "Double"]       3.9011999999999603e-02
   &DIIS [&Type "Double"]       5.7440999999999853e-02
   &SOSCF [&Type "Double"]       2.7722999999999809e-01
   &XC [&Type "Double"]       1.7419449999999981e+00
   &FOCKSTART [&Type "Double"]       2.7317999999999731e-02
   &SOLV [&Type "Double"]       2.7738260000000010e+00
   &SOLV_INIT [&Type "Double"]       9.4012000000000095e-02
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       4.0000000014472903e-06
   &INT_BF [&Type "Double"]       7.4020000000000419e-02
   &INT_DENS [&Type "Double"]       7.4841000000007263e-02
   &INT_DENSIO [&Type "Double"]       2.2899770849999995e+03
   &INT_FUNC [&Type "Double"]       6.5330000000081156e-03
   &INT_POT [&Type "Double"]       7.2444999999990767e-02
   &INT_POTIO [&Type "Double"]       3.4589999999976584e-03
   &INT_SUM [&Type "Double"]       1.5179999999999083e-03
   &SPLITRIJ [&Type "Double"]       4.9122099999999969e-01
   &COSX [&Type "Double"]       6.0881939999999997e+00
$End
$VdW_Correction
   &GeometryIndex 143
   &vdW [&Type "Double"]      -3.5617942206610347e-02
$End
$Single_Point_Data
   &GeometryIndex 143
   &FinalEnergy [&Type "Double"]      -1.9671236058863935e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 143
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5931984289799854e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.1809263236167858e+01
1                                      1.0481329769102443e+00
2                                     -5.6620964589585512e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9490566463264610e+01
1                                      5.1621344423498527e-02
2                                      6.0347407935459501e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3186967729032482e+00
1                                      1.0997543213337428e+00
2                                      3.7264433458739887e-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 144
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.655653416499    3.568948922086    3.185458566301
              C     -3.502424854577    4.986012582485    2.688336340938
              C     -1.188846422360    4.304096155553    3.756244460718
              C     -1.050568961157    2.171970427776    5.308086414327
              C     -3.203469690210    0.760409144630    5.800839766219
              C     -5.510898634473    1.456340758295    4.741990331202
              H     -7.444683084845    4.117387049683    2.360349125530
              H     -7.187017875164    0.349028934008    5.125858591268
              H     -3.613852902761    6.633416587086    1.478946492820
              H      0.740576851619    1.584388564299    6.108178519903
              H     -3.081698103951   -0.891316311578    7.000476881208
              C      1.046418121917    5.894649892430    3.231300641932
              N      2.819144553271    6.302549915736    5.227991240904
              H      2.402514369168    5.439998538891    6.881323912275
              H      3.338818020886    8.125524131532    5.468796100386
              H      0.643286342038    7.591870293941    2.166782423855
              H      2.099211604443    4.460215732456    0.682297807219
              Cu     4.581038044216    4.263331278703    2.321731021319
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 144
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.1122700626413184e-01
1                                     -2.1918462840092623e-01
2                                      2.7289946987974822e-02
3                                     -1.9344337916685284e-01
4                                     -1.3816652707469324e-01
5                                     -1.2760294718550647e-01
6                                      1.4860545936913860e-01
7                                      1.4981770011197071e-01
8                                      1.4723634169909772e-01
9                                      1.5232703910150691e-01
10                                     1.4762802054008151e-01
11                                     2.5589915930222418e-01
12                                    -4.9129666078933010e-01
13                                     2.8599722016523255e-01
14                                     2.8825276316309933e-01
15                                     2.0451960012892378e-01
16                                    -4.8851289856886027e-02
17                                     5.2219918816884103e-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 144
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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                                     -1.2499698548958893e-01
1                                     -9.0790858376554873e-02
2                                     -1.5830159324208992e-01
3                                     -9.7549299446461291e-02
4                                     -1.2548336702412044e-01
5                                     -1.1991608520583341e-01
6                                      1.5385250427797181e-01
7                                      1.5330373318993529e-01
8                                      1.5782263557438736e-01
9                                      1.5912339569366396e-01
10                                     1.5361632242399803e-01
11                                    -1.7824802712122167e-01
12                                     2.0827324262812752e-02
13                                     1.9444864231548420e-01
14                                     2.0010247307149731e-01
15                                     1.6698171092402359e-01
16                                     9.7657549920953879e-02
17                                     4.3754992425087380e-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 144
   &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                                      1.4190735033499322e+00
1                                      1.3877847611393737e+00
2                                      9.7149301069415073e-01
3                                      1.3638735998071865e+00
4                                      9.6799629684367061e-01
5                                      1.2973415664737229e+00
6                                      1.0461853824749807e+00
7                                      1.4472784599972577e+00
8                                      9.6601748555371691e-01
9                                      1.3792134667470723e+00
10                                     9.6992495959209213e-01
11                                     9.6634538702084094e-01
12                                     9.2203193111215209e-01
13                                     9.7245066787676127e-01
14                                     3.2990900847909888e-01
15                                     3.5841764616355842e-01
16                                     9.0113427438112625e-01
17                                     9.0121615910006747e-01
18                                     3.1477102696288628e-01
19                                     5.2035189082429845e-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                                      6.1112270062641345e+00
1                                      6.2191846284009262e+00
2                                      5.9727100530120296e+00
3                                      6.1934433791668582e+00
4                                      6.1381665270746879e+00
5                                      6.1276029471855029e+00
6                                      8.5139454063086140e-01
7                                      8.5018229988802896e-01
8                                      8.5276365830090262e-01
9                                      8.4767296089849320e-01
10                                     8.5237197945991894e-01
11                                     5.7441008406977776e+00
12                                     7.4912966607893310e+00
13                                     7.1400277983476768e-01
14                                     7.1174723683690067e-01
15                                     7.9548039987107610e-01
16                                     1.0488512898568856e+00
17                                     2.8477800811831148e+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                                     -1.1122700626413451e-01
1                                     -2.1918462840092623e-01
2                                      2.7289946987970382e-02
3                                     -1.9344337916685816e-01
4                                     -1.3816652707468791e-01
5                                     -1.2760294718550291e-01
6                                      1.4860545936913860e-01
7                                      1.4981770011197104e-01
8                                      1.4723634169909738e-01
9                                      1.5232703910150680e-01
10                                     1.4762802054008106e-01
11                                     2.5589915930222240e-01
12                                    -4.9129666078933099e-01
13                                     2.8599722016523232e-01
14                                     2.8825276316309933e-01
15                                     2.0451960012892390e-01
16                                    -4.8851289856885582e-02
17                                     5.2219918816885169e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8677648001828198e+00
1                                      3.9719154887558208e+00
2                                      3.8168552559469084e+00
3                                      3.8853489849291591e+00
4                                      3.9139455110490813e+00
5                                      3.8898133042353287e+00
6                                      9.6421167716576561e-01
7                                      9.6342087130355181e-01
8                                      9.6946517818070088e-01
9                                      9.7498806845764929e-01
10                                     9.6609495854037508e-01
11                                     3.6350599133449730e+00
12                                     3.1563307610460800e+00
13                                     9.3133784647891749e-01
14                                     9.2680938259328460e-01
15                                     9.4821399217207558e-01
16                                     1.0107721974601738e+00
17                                     1.3296772570207338e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8677648001829663e+00
1                                      3.9719154887558821e+00
2                                      3.8168552559469138e+00
3                                      3.8853489849292586e+00
4                                      3.9139455110490307e+00
5                                      3.8898133042354237e+00
6                                      9.6421167716580125e-01
7                                      9.6342087130356224e-01
8                                      9.6946517818073219e-01
9                                      9.7498806845765806e-01
10                                     9.6609495854034044e-01
11                                     3.6350599133449775e+00
12                                     3.1563307610460765e+00
13                                     9.3133784647892792e-01
14                                     9.2680938259328349e-01
15                                     9.4821399217208513e-01
16                                     1.0107721974601682e+00
17                                     1.3296772570207551e+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
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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 144
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670885533676221e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 144
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670885533676221e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8857681108352182e+01
   &eCorr [&Type "Double"]      -3.8570373837606233e+00
   &eXC [&Type "Double"]      -9.2714718492112809e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 144
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4228413999999996e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.1444962171500003e+02
$End
$SCF_Timings
   &GeometryIndex 144
   &TOTAL [&Type "Double"]       1.1418154999999999e+01
   &PREP [&Type "Double"]       1.1420080000000001e+00
   &FOCK [&Type "Double"]       9.8822189999999992e+00
   &DENS [&Type "Double"]       1.1825100000000255e-01
   &ETOT [&Type "Double"]       6.6767000000001353e-02
   &POP [&Type "Double"]       3.2753999999999905e-01
   &TRAFO [&Type "Double"]       3.6965000000000359e-02
   &DIIS [&Type "Double"]       4.9131000000000036e-02
   &SOSCF [&Type "Double"]       3.8977500000000154e-01
   &XC [&Type "Double"]       1.7345790000000014e+00
   &FOCKSTART [&Type "Double"]       3.1940999999999775e-02
   &SOLV [&Type "Double"]       7.9983499999999852e-01
   &SOLV_INIT [&Type "Double"]       9.5261999999999847e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.1866000000013326e-02
   &INT_DENS [&Type "Double"]       9.6783999999983550e-02
   &INT_DENSIO [&Type "Double"]       3.0096124559999998e+03
   &INT_FUNC [&Type "Double"]       8.1609999999909810e-03
   &INT_POT [&Type "Double"]       9.7764999999994995e-02
   &INT_POTIO [&Type "Double"]       3.8949999999964291e-03
   &INT_SUM [&Type "Double"]       1.2929999999999886e-03
   &SPLITRIJ [&Type "Double"]       6.5386599999999784e-01
   &COSX [&Type "Double"]       7.0483820000000019e+00
$End
$VdW_Correction
   &GeometryIndex 144
   &vdW [&Type "Double"]      -3.5630817198485140e-02
$End
$Single_Point_Data
   &GeometryIndex 144
   &FinalEnergy [&Type "Double"]      -1.9671241841848207e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 144
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.3134728550867421e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.9083824637201386e-05
1                                      3.5153296826503122e-05
2                                      6.6803579439866291e-05
3                                     -1.7838865740948712e-05
4                                      1.1169948576389850e-04
5                                     -1.2064914227322555e-04
6                                      7.3954827592662869e-04
7                                     -6.5005267414046654e-05
8                                     -5.4595659065260831e-04
9                                     -5.6784707027292714e-05
10                                    -1.7104857011854800e-04
11                                     1.0754391831646403e-04
12                                     1.4154955603306923e-04
13                                     1.3266783488546452e-05
14                                     6.1101220243794539e-05
15                                     5.3922202192354849e-06
16                                     4.9238921625979721e-05
17                                    -4.8676837080201480e-05
18                                     7.5094148336174883e-06
19                                    -2.9259884157190535e-06
20                                     1.3241433548361441e-05
21                                     9.9738286551445644e-06
22                                    -1.7568365172386530e-05
23                                    -8.9307753206873219e-06
24                                    -1.3589138852526450e-05
25                                    -2.4412761227194366e-05
26                                    -1.4767163412623117e-05
27                                     7.1920219745371072e-06
28                                    -1.6652313700375114e-05
29                                    -4.2676235943626354e-05
30                                     2.1979241649613027e-05
31                                    -6.6170480610316571e-06
32                                    -1.5561892054421036e-05
33                                    -5.1262046608211240e-03
34                                     7.2561440014307409e-03
35                                     1.4194028702402035e-02
36                                    -2.5216155577075108e-04
37                                     1.6242998261871357e-06
38                                    -5.4331404036658424e-05
39                                     9.0168499918771589e-05
40                                    -4.5366544385434489e-05
41                                     8.6192780386943506e-05
42                                     1.2089156653066399e-04
43                                     6.7406713294902634e-05
44                                    -8.8896606856317081e-06
45                                     2.8642452419373851e-04
46                                    -3.9179154312028296e-04
47                                    -5.6922854472923152e-04
48                                     5.6708918496724218e-03
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50                                    -1.2853948804101623e-02
51                                    -1.6158582627021107e-03
52                                     4.8060205194628484e-04
53                                    -2.4529482837630631e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 145
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.050629253365    2.172563195755    5.306593035204
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              H     -7.187070919214    0.348657687467    5.127087951634
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              C      1.048158322287    5.893384444642    3.226327913433
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0                                     -1.9670885995378587e+03
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0                                                        1
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$DFT_Energy
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                                                         0

0                                     -1.9670886372163015e+03
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                                                         0

0                                                        1
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$SCF_Timings
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$Single_Point_Data
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              H      0.637390161152    7.583357876036    2.150847848940
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0                                     -1.9670886630485047e+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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21                                     7.0035081097749314e-06
22                                    -8.3655687014984965e-06
23                                     3.9256144473200511e-06
24                                    -1.7525015772191285e-05
25                                    -5.0971138814959443e-06
26                                     1.1763136857939778e-06
27                                    -1.0465550300033612e-05
28                                    -3.0586744266878252e-05
29                                     1.1415412922197816e-06
30                                     2.5745608929291097e-05
31                                    -7.5181447959640421e-06
32                                    -5.2165597456495152e-06
33                                    -6.3897718225438297e-03
34                                     8.4602320853157838e-03
35                                     1.4721573097809700e-02
36                                     3.9530276031597212e-04
37                                     1.7781997428104328e-05
38                                     2.7371660868061233e-04
39                                    -6.6366258676885624e-05
40                                    -2.2520610386509533e-05
41                                    -2.3611942479924875e-05
42                                    -6.3082881467609519e-05
43                                     3.2439434823655481e-05
44                                    -4.3985572513198707e-05
45                                    -2.6746440160828658e-04
46                                    -4.9576330449169128e-05
47                                     4.1928138156601281e-06
48                                     6.6445919441862527e-03
49                                    -8.6248122359241335e-03
50                                    -1.4846768937199054e-02
51                                    -2.1248513797223747e-04
52                                     7.4472459094694269e-05
53                                    -4.4719975616185200e-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 151
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.663986127632    3.578153779624    3.201143210684
              C     -3.510607075564    4.992425599756    2.695433283870
              C     -1.191983651786    4.301488373067    3.746069128993
              C     -1.048688486126    2.163198259326    5.289001756546
              C     -3.201552035003    0.754846316728    5.790877282069
              C     -5.514214557611    1.459974255370    4.749395769396
              H     -7.456971236087    4.133525923912    2.389318581129
              H     -7.190483277442    0.355343739810    5.140334136018
              H     -3.626284214148    6.644852877739    1.493330629654
              H      0.746938295068    1.569943521331    6.074831843661
              H     -3.076003324831   -0.901475365216    6.983802877945
              C      1.045492422194    5.887793239713    3.214813438539
              N      2.813334503033    6.307017641586    5.219636686384
              H      2.372584540103    5.458083850378    6.874204571909
              H      3.305654435193    8.137926271909    5.460333696869
              H      0.640051083502    7.583292348358    2.147907688998
              H      2.146911256708    4.432360189692    0.698470426053
              Cu     4.641701411989    4.260071774929    2.366083629603
$End
$SCF_Mulliken_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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1051285939098143e-01
1                                     -2.2180131511350254e-01
2                                      2.0291267190554407e-02
3                                     -1.9037917309683117e-01
4                                     -1.3729063840936817e-01
5                                     -1.2768519935159706e-01
6                                      1.4870625781916735e-01
7                                      1.4990496904363959e-01
8                                      1.4734334836986274e-01
9                                      1.5266669162550306e-01
10                                     1.4765638443187146e-01
11                                     2.6636482585780019e-01
12                                    -4.9653395044720838e-01
13                                     2.8529142120574980e-01
14                                     2.8746806838235950e-01
15                                     2.0537984846437696e-01
16                                    -4.7516417886382500e-02
17                                     5.2064647130562136e-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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2492532177096738e-01
1                                     -9.0782751933399020e-02
2                                     -1.5906950699689038e-01
3                                     -9.7450916368652329e-02
4                                     -1.2537603682209930e-01
5                                     -1.1961261279336721e-01
6                                      1.5387391052949706e-01
7                                      1.5335303473794037e-01
8                                      1.5779599088057450e-01
9                                      1.5928666306905714e-01
10                                     1.5363063294112556e-01
11                                    -1.7340366707754651e-01
12                                     1.8254133753086599e-02
13                                     1.9424759560463312e-01
14                                     1.9983113039148526e-01
15                                     1.6643251615350629e-01
16                                     9.9552269858332876e-02
17                                     4.3436293584432306e-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"] 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                                      1.4182408031956495e+00
1                                      1.3880237512143108e+00
2                                      9.7134961575339018e-01
3                                      1.3649649738410941e+00
4                                      9.6788561225746661e-01
5                                      1.2962724774542866e+00
6                                      1.0515338776560994e+00
7                                      1.4471810483541863e+00
8                                      9.6587235983574748e-01
9                                      1.3784705813338474e+00
10                                     9.7000910775956095e-01
11                                     9.6634879518776351e-01
12                                     9.1163921769203415e-01
13                                     9.7017035068191360e-01
14                                     3.3661195076338651e-01
15                                     3.3981779494554643e-01
16                                     9.0152529375143697e-01
17                                     9.0157985297104859e-01
18                                     3.2045355806616299e-01
19                                     5.0677117216886236e-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                                      6.1105128593909850e+00
1                                      6.2218013151135008e+00
2                                      5.9797087328094474e+00
3                                      6.1903791730968294e+00
4                                      6.1372906384093682e+00
5                                      6.1276851993515971e+00
6                                      8.5129374218083287e-01
7                                      8.5009503095636041e-01
8                                      8.5265665163013749e-01
9                                      8.4733330837449694e-01
10                                     8.5234361556812932e-01
11                                     5.7336351741421998e+00
12                                     7.4965339504472110e+00
13                                     7.1470857879425043e-01
14                                     7.1253193161764083e-01
15                                     7.9462015153562282e-01
16                                     1.0475164178863827e+00
17                                     2.8479353528694386e+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                                     -1.1051285939098499e-01
1                                     -2.2180131511350076e-01
2                                      2.0291267190552631e-02
3                                     -1.9037917309682939e-01
4                                     -1.3729063840936817e-01
5                                     -1.2768519935159706e-01
6                                      1.4870625781916713e-01
7                                      1.4990496904363959e-01
8                                      1.4734334836986251e-01
9                                      1.5266669162550306e-01
10                                     1.4765638443187068e-01
11                                     2.6636482585780019e-01
12                                    -4.9653395044721105e-01
13                                     2.8529142120574957e-01
14                                     2.8746806838235917e-01
15                                     2.0537984846437718e-01
16                                    -4.7516417886382722e-02
17                                     5.2064647130561426e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8667170708577707e+00
1                                      3.9735853945143411e+00
2                                      3.8342342675101895e+00
3                                      3.8797910453811042e+00
4                                      3.9126665196794779e+00
5                                      3.8900285746508629e+00
6                                      9.6418156015262324e-01
7                                      9.6342079381373691e-01
8                                      9.6959238241898060e-01
9                                      9.7492340820876322e-01
10                                     9.6607680010830665e-01
11                                     3.6123652638089592e+00
12                                     3.1504246353958330e+00
13                                     9.3168989393662349e-01
14                                     9.2731339204123797e-01
15                                     9.4544593716873293e-01
16                                     1.0089720392347863e+00
17                                     1.3053328186564173e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8667170708578569e+00
1                                      3.9735853945140889e+00
2                                      3.8342342675100438e+00
3                                      3.8797910453808431e+00
4                                      3.9126665196792416e+00
5                                      3.8900285746506773e+00
6                                      9.6418156015266976e-01
7                                      9.6342079381368295e-01
8                                      9.6959238241891621e-01
9                                      9.7492340820873169e-01
10                                     9.6607680010828911e-01
11                                     3.6123652638089547e+00
12                                     3.1504246353958134e+00
13                                     9.3168989393661850e-01
14                                     9.2731339204122198e-01
15                                     9.4544593716871117e-01
16                                     1.0089720392347712e+00
17                                     1.3053328186563746e+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 151
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670886521965126e+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"]      -1.9670886521965126e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856292540816412e+01
   &eCorr [&Type "Double"]      -3.8566777592786297e+00
   &eXC [&Type "Double"]      -9.2712970300095037e+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"]      -9.3946002000000001e-02
   &NPoints [&Type "Integer"] 1649
   &SurfaceArea [&Type "Double"]       6.1516576460199997e+02
$End
$SCF_Timings
   &GeometryIndex 151
   &TOTAL [&Type "Double"]       1.5033805000000001e+01
   &PREP [&Type "Double"]       1.2066049999999999e+00
   &FOCK [&Type "Double"]       7.1660329999999997e+00
   &DENS [&Type "Double"]       9.9252000000000784e-02
   &ETOT [&Type "Double"]       1.7873789999999987e+00
   &POP [&Type "Double"]       4.7635400000000061e-01
   &TRAFO [&Type "Double"]       4.7247999999999735e-02
   &DIIS [&Type "Double"]       5.3528000000000020e-02
   &SOSCF [&Type "Double"]       3.2239699999999916e-01
   &XC [&Type "Double"]       3.7072050000000019e+00
   &FOCKSTART [&Type "Double"]       3.0681999999999432e-02
   &SOLV [&Type "Double"]       7.4980199999999853e-01
   &SOLV_INIT [&Type "Double"]       1.1768699999999988e-01
   &INT_PREP [&Type "Double"]       2.0000000000575113e-06
   &INT_BF [&Type "Double"]       1.1257299999999981e-01
   &INT_DENS [&Type "Double"]       1.0519099999999648e-01
   &INT_DENSIO [&Type "Double"]       1.9974848149999998e+03
   &INT_FUNC [&Type "Double"]       9.6910000000076657e-03
   &INT_POT [&Type "Double"]       1.0529899999999692e-01
   &INT_POTIO [&Type "Double"]       4.0709999999957169e-03
   &INT_SUM [&Type "Double"]       7.2299999999803077e-04
   &SPLITRIJ [&Type "Double"]       4.6115499999999909e-01
   &COSX [&Type "Double"]       6.9969970000000004e+00
$End
$VdW_Correction
   &GeometryIndex 151
   &vdW [&Type "Double"]      -3.5581394662954402e-02
$End
$Single_Point_Data
   &GeometryIndex 151
   &FinalEnergy [&Type "Double"]      -1.9671242335911757e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 151
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5833579146184533e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2019383547134652e+01
1                                      1.0165701731945291e+00
2                                     -5.5662401975663371e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9702311565089843e+01
1                                      7.6696191091432109e-02
2                                      5.8974262506629351e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3170719820448085e+00
1                                      1.0932663642859612e+00
2                                      3.3118605309659799e-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 152
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.662969241959    3.577455492891    3.199491346295
              C     -3.509271886185    4.990963608358    2.693001026213
              C     -1.190795754133    4.300061481550    3.743985343415
              C     -1.047981737351    2.162587679721    5.288094179334
              C     -3.201162221702    0.754997115941    5.790746739171
              C     -5.513669547236    1.460081603062    4.748891520192
              H     -7.455833847067    4.132797007732    2.387379620930
              H     -7.190187232226    0.356045113397    5.140440844044
              H     -3.624582625281    6.642769342178    1.490008730359
              H      0.747512662939    1.569358416933    6.074245989920
              H     -3.075984166315   -0.900700817530    6.984577390110
              C      1.047028600544    5.885593945089    3.211890138037
              N      2.816049053102    6.305960191279    5.218394908189
              H      2.375962407380    5.458181710983    6.873732263203
              H      3.309296765032    8.136722211621    5.458309461948
              H      0.642141315108    7.580689754548    2.144132926682
              H      2.128013751804    4.447327517425    0.723375707648
              Cu     4.638327665107    4.257931222832    2.364290502634
$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
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8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1067513936986906e-01
1                                     -2.2227057345889101e-01
2                                      1.9335294233578715e-02
3                                     -1.9069144898067147e-01
4                                     -1.3749635733954513e-01
5                                     -1.2825403032011184e-01
6                                      1.4850922889012164e-01
7                                      1.4968141864231521e-01
8                                      1.4706339146712155e-01
9                                      1.5242287498287044e-01
10                                     1.4748781319129378e-01
11                                     2.6382933641343520e-01
12                                    -4.9913415414722007e-01
13                                     2.8504008138600745e-01
14                                     2.8711032741116682e-01
15                                     2.0512102417210309e-01
16                                    -4.1517495160704687e-02
17                                     5.2443840798687091e-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                                     -1.2520489749189956e-01
1                                     -9.1358536769170939e-02
2                                     -1.5921730001566292e-01
3                                     -9.7964423961510505e-02
4                                     -1.2567692118687823e-01
5                                     -1.2027702825609943e-01
6                                      1.5378412594332957e-01
7                                      1.5324347557298668e-01
8                                      1.5766928243070588e-01
9                                      1.5920310083871514e-01
10                                     1.5355068492225521e-01
11                                    -1.7690180560280933e-01
12                                     1.6596924030826798e-02
13                                     1.9394929064898181e-01
14                                     1.9946995187055327e-01
15                                     1.6625296113599097e-01
16                                     1.0594669757757602e-01
17                                     4.3693441831197077e-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                                      1.4183073982119463e+00
1                                      1.3882085946331781e+00
2                                      9.7144013986454203e-01
3                                      1.3659371768314772e+00
4                                      9.6799549134589724e-01
5                                      1.2970536029593813e+00
6                                      1.0499746417857028e+00
7                                      1.4467696649077029e+00
8                                      9.6601846178439421e-01
9                                      1.3789281390082111e+00
10                                     9.7007249810667751e-01
11                                     9.6643495732052798e-01
12                                     9.0831404878059407e-01
13                                     9.7074689462634312e-01
14                                     3.4805917722777230e-01
15                                     3.3852657940818814e-01
16                                     9.0182434996053140e-01
17                                     9.0193665239744414e-01
18                                     3.2107269151093193e-01
19                                     4.9734224216218192e-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                                      6.1106751393698717e+00
1                                      6.2222705734588919e+00
2                                      5.9806647057664239e+00
3                                      6.1906914489806697e+00
4                                      6.1374963573395407e+00
5                                      6.1282540303201145e+00
6                                      8.5149077110987825e-01
7                                      8.5031858135768468e-01
8                                      8.5293660853287823e-01
9                                      8.4757712501712978e-01
10                                     8.5251218680870600e-01
11                                     5.7361706635865657e+00
12                                     7.4991341541472201e+00
13                                     7.1495991861399244e-01
14                                     7.1288967258883296e-01
15                                     7.9487897582789713e-01
16                                     1.0415174951607051e+00
17                                     2.8475561592013122e+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                                     -1.1067513936987172e-01
1                                     -2.2227057345889190e-01
2                                      1.9335294233576050e-02
3                                     -1.9069144898066970e-01
4                                     -1.3749635733954069e-01
5                                     -1.2825403032011451e-01
6                                      1.4850922889012175e-01
7                                      1.4968141864231532e-01
8                                      1.4706339146712177e-01
9                                      1.5242287498287022e-01
10                                     1.4748781319129400e-01
11                                     2.6382933641343431e-01
12                                    -4.9913415414722007e-01
13                                     2.8504008138600756e-01
14                                     2.8711032741116704e-01
15                                     2.0512102417210287e-01
16                                    -4.1517495160705131e-02
17                                     5.2443840798687802e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8669714898079244e+00
1                                      3.9739607340108760e+00
2                                      3.8337819035387160e+00
3                                      3.8796269034209701e+00
4                                      3.9127764229987694e+00
5                                      3.8900288129930569e+00
6                                      9.6421157855633854e-01
7                                      9.6346856919764501e-01
8                                      9.6968584022023385e-01
9                                      9.7507774082972931e-01
10                                     9.6610446760082180e-01
11                                     3.6174961575151325e+00
12                                     3.1469182669097613e+00
13                                     9.3182347498323848e-01
14                                     9.2744755646258681e-01
15                                     9.4541531515001687e-01
16                                     1.0089907528274762e+00
17                                     1.2932752962845697e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8669714898079137e+00
1                                      3.9739607340108138e+00
2                                      3.8337819035386431e+00
3                                      3.8796269034208057e+00
4                                      3.9127764229987898e+00
5                                      3.8900288129933722e+00
6                                      9.6421157855632422e-01
7                                      9.6346856919774271e-01
8                                      9.6968584022020676e-01
9                                      9.7507774082969589e-01
10                                     9.6610446760083124e-01
11                                     3.6174961575152942e+00
12                                     3.1469182669097631e+00
13                                     9.3182347498323259e-01
14                                     9.2744755646257926e-01
15                                     9.4541531515005928e-01
16                                     1.0089907528274487e+00
17                                     1.2932752962846195e+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 152
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893509013461e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 152
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670893509013461e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8858738572456531e+01
   &eCorr [&Type "Double"]      -3.8569024437403754e+00
   &eXC [&Type "Double"]      -9.2715641016196912e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 152
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4037934000000004e-02
   &NPoints [&Type "Integer"] 1651
   &SurfaceArea [&Type "Double"]       6.1504038370900003e+02
$End
$SCF_Timings
   &GeometryIndex 152
   &TOTAL [&Type "Double"]       1.4019145999999999e+01
   &PREP [&Type "Double"]       1.1368560000000001e+00
   &FOCK [&Type "Double"]       1.2466813999999999e+01
   &DENS [&Type "Double"]       1.0081600000000002e-01
   &ETOT [&Type "Double"]       6.8928999999998464e-02
   &POP [&Type "Double"]       3.4654300000000049e-01
   &TRAFO [&Type "Double"]       3.9258000000000237e-02
   &DIIS [&Type "Double"]       5.0302000000000291e-02
   &SOSCF [&Type "Double"]       3.7656299999999909e-01
   &XC [&Type "Double"]       5.0785760000000009e+00
   &FOCKSTART [&Type "Double"]       3.0282999999998728e-02
   &SOLV [&Type "Double"]       8.1678400000000106e-01
   &SOLV_INIT [&Type "Double"]       9.4604999999999939e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       9.3779999999989094e-02
   &INT_DENS [&Type "Double"]       9.5885000000001330e-02
   &INT_DENSIO [&Type "Double"]       3.6859596769999994e+03
   &INT_FUNC [&Type "Double"]       8.3110000000077289e-03
   &INT_POT [&Type "Double"]       1.0011599999999343e-01
   &INT_POTIO [&Type "Double"]       4.9330000000047391e-03
   &INT_SUM [&Type "Double"]       1.4220000000011446e-03
   &SPLITRIJ [&Type "Double"]       5.9910299999999972e-01
   &COSX [&Type "Double"]       6.3297580000000000e+00
$End
$VdW_Correction
   &GeometryIndex 152
   &vdW [&Type "Double"]      -3.5593196814010138e-02
$End
$Single_Point_Data
   &GeometryIndex 152
   &FinalEnergy [&Type "Double"]      -1.9671249440981601e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 152
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.8102512335681160e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6818535946967511e-05
1                                      3.9949581022437106e-05
2                                      6.7833483959846874e-05
3                                     -1.7847835406088470e-05
4                                      1.1775676690984734e-04
5                                     -1.2247389300858958e-04
6                                      7.5097145644009353e-04
7                                     -7.5466575814559092e-05
8                                     -5.5079471737098766e-04
9                                     -4.8869534165700979e-05
10                                    -1.6269111694924854e-04
11                                     1.1108999400084158e-04
12                                     1.3683293704006553e-04
13                                     1.3550166334646663e-05
14                                     6.3176762326002691e-05
15                                     6.1064534864384225e-06
16                                     5.0309102304914874e-05
17                                    -4.5784125173408057e-05
18                                     8.2541625622808219e-06
19                                    -5.1514804486968912e-07
20                                     1.2448564464968392e-05
21                                     7.3550226530381230e-06
22                                    -1.3802703133589724e-05
23                                    -6.5160095726859361e-06
24                                    -1.2854725278135261e-05
25                                    -2.6581658056996042e-05
26                                    -1.7886895888138819e-05
27                                     2.6779597440227277e-06
28                                    -1.9327488341072685e-05
29                                    -4.2835814633101989e-05
30                                     1.9982573522378297e-05
31                                    -4.6757782320552875e-06
32                                    -1.2224398487468605e-05
33                                    -6.5777067628926961e-03
34                                     9.0411616136074468e-03
35                                     1.6924241562324024e-02
36                                    -2.6709776555564827e-04
37                                     5.2366072039976828e-06
38                                    -4.3294860083440973e-05
39                                     8.2507454670090397e-05
40                                    -4.3430494264189753e-05
41                                     8.3871790750081202e-05
42                                     1.1491743531631972e-04
43                                     6.9066605679666800e-05
44                                    -1.5028492448392495e-05
45                                     2.8242846778495561e-04
46                                    -4.0619248806202216e-04
47                                    -5.6844435479044624e-04
48                                     7.1326768427534869e-03
49                                    -9.0250346840723555e-03
50                                    -1.5539461439129132e-02
51                                    -1.6035157410740366e-03
52                                     4.4068772801977022e-04
53                                    -2.9791730860157146e-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 153
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.664200953798    3.577925814485    3.201010374245
              C     -3.510980109101    4.992424690946    2.694844404085
              C     -1.191664178141    4.301179852673    3.743559964141
              C     -1.048114288344    2.163307745708    5.286709535312
              C     -3.200961825924    0.755019616655    5.789796945689
              C     -5.514030689375    1.459901604270    4.749407780181
              H     -7.457554353579    4.133480942766    2.390065525768
              H     -7.190199896500    0.355509343588    5.141452114748
              H     -3.627205691803    6.645014169615    1.492989387990
              H      0.747831129586    1.569951858965    6.071820957491
              H     -3.074925698123   -0.901065404785    6.983029812647
              C      1.048761071378    5.884360619572    3.206872415364
              N      2.814568890182    6.305549808035    5.216670692310
              H      2.371043386865    5.457818212835    6.870905718008
              H      3.304907542981    8.136731471060    5.457663996707
              H      0.642851349285    7.583548889392    2.145501485906
              H      2.135771549451    4.439501305163    0.724810060465
              Cu     4.645996726520    4.258662057069    2.367877467264
$End
$SCF_Energy
   &GeometryIndex 153
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670893833543887e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 153
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670893833543887e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8858472200123629e+01
   &eCorr [&Type "Double"]      -3.8568632376466008e+00
   &eXC [&Type "Double"]      -9.2715335437770236e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 153
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.4041229000000004e-02
   &NPoints [&Type "Integer"] 1647
   &SurfaceArea [&Type "Double"]       6.1506754630499995e+02
$End
$SCF_Timings
   &GeometryIndex 153
   &TOTAL [&Type "Double"]       8.3261550000000000e+00
   &PREP [&Type "Double"]       1.2570730000000001e+00
   &FOCK [&Type "Double"]       6.8399509999999992e+00
   &DENS [&Type "Double"]       8.1770999999999816e-02
   &ETOT [&Type "Double"]       4.7309000000000712e-02
   &TRAFO [&Type "Double"]       3.9793000000001300e-02
   &DIIS [&Type "Double"]       5.5570000000000341e-02
   &SOSCF [&Type "Double"]       2.8382600000000124e-01
   &XC [&Type "Double"]       1.3536669999999993e+00
   &FOCKSTART [&Type "Double"]       2.3563000000000223e-02
   &SOLV [&Type "Double"]       6.5468299999999990e-01
   &SOLV_INIT [&Type "Double"]       1.1888900000000002e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0839499999999980e-01
   &INT_DENS [&Type "Double"]       9.9518000000001994e-02
   &INT_DENSIO [&Type "Double"]       1.6129155669999998e+03
   &INT_FUNC [&Type "Double"]       9.0610000000008739e-03
   &INT_POT [&Type "Double"]       1.0973499999998904e-01
   &INT_POTIO [&Type "Double"]       3.4629999999982175e-03
   &INT_SUM [&Type "Double"]       1.4359999999995487e-03
   &SPLITRIJ [&Type "Double"]       4.5967000000000025e-01
   &COSX [&Type "Double"]       4.9462599999999988e+00
$End
$VdW_Correction
   &GeometryIndex 153
   &vdW [&Type "Double"]      -3.5585540992620318e-02
$End
$Single_Point_Data
   &GeometryIndex 153
   &FinalEnergy [&Type "Double"]      -1.9671249688953812e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 153
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.8028404393210242e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      3.8387426008112870e-06
1                                     -3.1771816231192761e-05
2                                     -2.4366703732449271e-06
3                                     -4.3306819571272293e-05
4                                      7.9153660156698301e-05
5                                     -2.2104066031653321e-05
6                                      4.3588079153025517e-04
7                                     -1.2150248250127578e-04
8                                     -1.3421740029564717e-04
9                                     -6.0652827451821161e-05
10                                    -5.8427764271718288e-05
11                                     7.0561752738814603e-05
12                                     4.9784102998022908e-05
13                                    -1.2367420894706998e-05
14                                    -2.3994505713101225e-06
15                                     1.0521513724298930e-05
16                                     2.2852435297973384e-05
17                                    -1.0041966946737030e-05
18                                    -2.5354013466040784e-06
19                                    -5.5023321027818144e-06
20                                     1.3700108712204272e-05
21                                     4.0491963283127935e-06
22                                    -5.9208301444737491e-06
23                                     9.4837374844826796e-06
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0                                     -1.9670894101200493e+03
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   &INT_SUM [&Type "Double"]       2.2909999999987107e-03
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$End
$VdW_Correction
   &GeometryIndex 159
   &vdW [&Type "Double"]      -3.5539487231545153e-02
$End
$Single_Point_Data
   &GeometryIndex 159
   &FinalEnergy [&Type "Double"]      -1.9671249962519696e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
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              C     -5.671358323643    3.584340776777    3.212313083659
              C     -3.518077452962    4.996409246616    2.699055955558
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              H     -3.637287767758    6.652242720260    1.501988431340
              H      0.751484365504    1.560076403792    6.047835220039
              H     -3.072144279320   -0.907600287273    6.972465507201
              C      1.044346540444    5.880202147821    3.196644326269
              N      2.813767248510    6.306024445776    5.207821213547
              H      2.353707035224    5.467769384071    6.863059359543
              H      3.280248636022    8.143673146506    5.451591743316
              H      0.637938235351    7.575975625102    2.130089811303
              H      2.170088308868    4.425726023344    0.737569826246
              Cu     4.701271079875    4.259405682605    2.403676832421
$End
$SCF_Energy
   &GeometryIndex 160
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670894677702956e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 160
   &nAlphaEl [&Type "Integer"] 43
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   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670894677702956e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8857407291352928e+01
   &eCorr [&Type "Double"]      -3.8565231895116057e+00
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$Solvation_Details
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3747806000000003e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1575106685799994e+02
$End
$SCF_Timings
   &GeometryIndex 160
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   &FOCK [&Type "Double"]       6.3030580000000000e+00
   &DENS [&Type "Double"]       7.4176000000000464e-02
   &ETOT [&Type "Double"]       3.1203899999999951e-01
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.1126000000000218e-02
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   &FOCKSTART [&Type "Double"]       2.5170000000001025e-02
   &SOLV [&Type "Double"]       6.7170999999999959e-01
   &SOLV_INIT [&Type "Double"]       1.2231300000000012e-01
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   &INT_BF [&Type "Double"]       9.0431000000004591e-02
   &INT_DENS [&Type "Double"]       8.5154999999997205e-02
   &INT_DENSIO [&Type "Double"]       1.5350429709999996e+03
   &INT_FUNC [&Type "Double"]       8.0200000000019145e-03
   &INT_POT [&Type "Double"]       9.1656999999992550e-02
   &INT_POTIO [&Type "Double"]       3.3859999999990009e-03
   &INT_SUM [&Type "Double"]       5.6099999999981165e-04
   &SPLITRIJ [&Type "Double"]       4.4321100000000047e-01
   &COSX [&Type "Double"]       4.3401870000000029e+00
$End
$VdW_Correction
   &GeometryIndex 160
   &vdW [&Type "Double"]      -3.5538110869500136e-02
$End
$Single_Point_Data
   &GeometryIndex 160
   &FinalEnergy [&Type "Double"]      -1.9671250058811652e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 160
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.1384662764030020e-02
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13                                    -6.3462329093713784e-06
14                                     1.2631720238953447e-05
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21                                     1.5095159199647243e-06
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 161
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              N      2.813648691100    6.304702003560    5.208079564115
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              H      3.280890597620    8.141827282475    5.453795406567
              H      0.637635221566    7.578330773164    2.133012815597
              H      2.169983363336    4.428214137079    0.736048487788
              Cu     4.701456297946    4.261396433124    2.401194423912
$End
$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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.1017500995907348e-01
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2                                      1.4296003211765829e-02
3                                     -1.8765703131273437e-01
4                                     -1.3688081173805156e-01
5                                     -1.2825249469473388e-01
6                                      1.4858371417679939e-01
7                                      1.4977942538647937e-01
8                                      1.4714410621023200e-01
9                                      1.5257991191022047e-01
10                                     1.4753312867906754e-01
11                                     2.7129789932602577e-01
12                                    -5.0411107300570457e-01
13                                     2.8423480193867590e-01
14                                     2.8633359269290715e-01
15                                     2.0599940115606452e-01
16                                    -4.0378849961153040e-02
17                                     5.2393977475649578e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 161
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                                                         0

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12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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2                                     -1.5996881746414537e-01
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4                                     -1.2558984305772913e-01
5                                     -1.1996235612645911e-01
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8                                      1.5765364080000943e-01
9                                      1.5923766342644030e-01
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11                                    -1.7195526279312379e-01
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15                                     1.6566800526579506e-01
16                                     1.0786224968123570e-01
17                                     4.3397315511625223e-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 (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                                      1.3882001598011782e+00
2                                      9.7137370801785095e-01
3                                      1.3666049888109570e+00
4                                      9.6798055380740733e-01
5                                      1.2963302332232971e+00
6                                      1.0546730923657648e+00
7                                      1.4467449423781971e+00
8                                      9.6564563866731246e-01
9                                      1.3785501347766393e+00
10                                     9.7006320514251598e-01
11                                     9.6640602847557222e-01
12                                     8.9735280711462972e-01
13                                     9.6840856307671863e-01
14                                     3.5800226856653139e-01
15                                     3.1869302761760399e-01
16                                     9.0232454701624265e-01
17                                     9.0230185218878223e-01
18                                     3.2775538580221475e-01
19                                     4.8091291541069692e-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                                      6.1101750099590735e+00
1                                      6.2242664887735568e+00
2                                      5.9857039967882271e+00
3                                      6.1876570313127326e+00
4                                      6.1368808117380453e+00
5                                      6.1282524946947383e+00
6                                      8.5141628582320084e-01
7                                      8.5022057461352096e-01
8                                      8.5285589378976812e-01
9                                      8.4742008808977975e-01
10                                     8.5246687132093246e-01
11                                     5.7287021006739742e+00
12                                     7.5041110730057063e+00
13                                     7.1576519806132399e-01
14                                     7.1366640730709263e-01
15                                     7.9400059884393492e-01
16                                     1.0403788499611533e+00
17                                     2.8476060225243515e+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                                     -1.1017500995907348e-01
1                                     -2.2426648877355682e-01
2                                      1.4296003211772934e-02
3                                     -1.8765703131273259e-01
4                                     -1.3688081173804534e-01
5                                     -1.2825249469473832e-01
6                                      1.4858371417679916e-01
7                                      1.4977942538647904e-01
8                                      1.4714410621023188e-01
9                                      1.5257991191022025e-01
10                                     1.4753312867906754e-01
11                                     2.7129789932602577e-01
12                                    -5.0411107300570634e-01
13                                     2.8423480193867601e-01
14                                     2.8633359269290737e-01
15                                     2.0599940115606508e-01
16                                    -4.0378849961153263e-02
17                                     5.2393977475648512e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8660859334123723e+00
1                                      3.9749097478522177e+00
2                                      3.8494084981979606e+00
3                                      3.8745117535569227e+00
4                                      3.9120963044666723e+00
5                                      3.8902737268140894e+00
6                                      9.6418498134736663e-01
7                                      9.6346227450954491e-01
8                                      9.6973596630247016e-01
9                                      9.7513482592721312e-01
10                                     9.6608015132833369e-01
11                                     3.5957243220016313e+00
12                                     3.1405432205789410e+00
13                                     9.3224276017714724e-01
14                                     9.2793190614906074e-01
15                                     9.4254345287400143e-01
16                                     1.0066312420980446e+00
17                                     1.2648661555451213e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8660859334123945e+00
1                                      3.9749097478523803e+00
2                                      3.8494084981982271e+00
3                                      3.8745117535570071e+00
4                                      3.9120963044667256e+00
5                                      3.8902737268140593e+00
6                                      9.6418498134734953e-01
7                                      9.6346227450954836e-01
8                                      9.6973596630247694e-01
9                                      9.7513482592721801e-01
10                                     9.6608015132837366e-01
11                                     3.5957243220016784e+00
12                                     3.1405432205788948e+00
13                                     9.3224276017714336e-01
14                                     9.2793190614904320e-01
15                                     9.4254345287401142e-01
16                                     1.0066312420980408e+00
17                                     1.2648661555450929e+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 161
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670894452501975e+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"]      -1.9670894452501975e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8857407122063819e+01
   &eCorr [&Type "Double"]      -3.8565197020843645e+00
   &eXC [&Type "Double"]      -9.2713926824148189e+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"]      -9.3750187999999998e-02
   &NPoints [&Type "Integer"] 1648
   &SurfaceArea [&Type "Double"]       6.1578229632600005e+02
$End
$SCF_Timings
   &GeometryIndex 161
   &TOTAL [&Type "Double"]       1.0704749000000000e+01
   &PREP [&Type "Double"]       1.1258250000000001e+00
   &FOCK [&Type "Double"]       6.5587980000000003e+00
   &DENS [&Type "Double"]       4.8503000000000185e-02
   &ETOT [&Type "Double"]       2.9345299999999863e-01
   &POP [&Type "Double"]       4.4950299999999999e-01
   &TRAFO [&Type "Double"]       3.8399999999999324e-02
   &DIIS [&Type "Double"]       4.7676000000000052e-02
   &SOSCF [&Type "Double"]       5.2304599999999946e-01
   &XC [&Type "Double"]       4.3255240000000006e+00
   &FOCKSTART [&Type "Double"]       2.3199000000000192e-02
   &SOLV [&Type "Double"]       4.7557200000000055e-01
   &SOLV_INIT [&Type "Double"]       9.4372999999999929e-02
   &INT_PREP [&Type "Double"]       9.9999999991773336e-07
   &INT_BF [&Type "Double"]       5.7042000000000259e-02
   &INT_DENS [&Type "Double"]       5.6545000000000734e-02
   &INT_DENSIO [&Type "Double"]       1.1501141630000000e+03
   &INT_FUNC [&Type "Double"]       4.9400000000021649e-03
   &INT_POT [&Type "Double"]       6.5578000000002135e-02
   &INT_POTIO [&Type "Double"]       1.9149999999976686e-03
   &INT_SUM [&Type "Double"]       3.2299999999940709e-04
   &SPLITRIJ [&Type "Double"]       2.9282400000000020e-01
   &COSX [&Type "Double"]       3.5455860000000001e+00
$End
$VdW_Correction
   &GeometryIndex 161
   &vdW [&Type "Double"]      -3.5536328984570736e-02
$End
$Single_Point_Data
   &GeometryIndex 161
   &FinalEnergy [&Type "Double"]      -1.9671249815791821e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 161
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5768030826635520e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2240643809417609e+01
1                                      1.0070653356828165e+00
2                                     -5.5004341858632939e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.9921017354061881e+01
1                                      7.7501748564889450e-02
2                                      5.7884645214264703e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3196264553557278e+00
1                                      1.0845670842477060e+00
2                                      2.8803033556317637e-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 162
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.670367540355    3.582928045399    3.209817491956
              C     -3.516672519063    4.993657558332    2.694938026004
              C     -1.194178076584    4.297308570049    3.733147905989
              C     -1.047327083635    2.156788053681    5.272607928350
              C     -3.200436907915    0.752249386247    5.784207210378
              C     -5.517046258833    1.463090477388    4.755344347978
              H     -7.466349265260    4.142784342362    2.407725103949
              H     -7.193556343490    0.361579140994    5.153979555025
              H     -3.635394122076    6.648343071897    1.496209386507
              H      0.751641426161    1.560343237764    6.048385364828
              H     -3.072423156553   -0.905389281724    6.975069404788
              C      1.045806023778    5.878356371776    3.193491119331
              N      2.816318882407    6.303626491752    5.206826826863
              H      2.358365149211    5.464366527012    6.862056039976
              H      3.284508241956    8.140609674248    5.451803438033
              H      0.639714665360    7.575742073212    2.129264643883
              H      2.151157738281    4.443236991139    0.760841867344
              Cu     4.698133108170    4.259201866486    2.399272977138
$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                                     -1.1030256108653713e-01
1                                     -2.2479459035851868e-01
2                                      1.3298881086803327e-02
3                                     -1.8796965987955261e-01
4                                     -1.3713547364834699e-01
5                                     -1.2882524211557289e-01
6                                      1.4839097356083675e-01
7                                      1.4955591925508949e-01
8                                      1.4686130936624320e-01
9                                      1.5233224061458928e-01
10                                     1.4735130757182924e-01
11                                     2.6894368061605078e-01
12                                    -5.0667296817661089e-01
13                                     2.8398537595682982e-01
14                                     2.8598112662424180e-01
15                                     2.0565816424390748e-01
16                                    -3.4214426312447088e-02
17                                     5.2755594268114336e-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                                     -1.2543011301370388e-01
1                                     -9.1921038862960991e-02
2                                     -1.6009432461066009e-01
3                                     -9.8496442194248246e-02
4                                     -1.2589871402260222e-01
5                                     -1.2063498934855765e-01
6                                      1.5371228654974878e-01
7                                      1.5317897572057526e-01
8                                      1.5752415068919634e-01
9                                      1.5915105345548208e-01
10                                     1.5348245801212879e-01
11                                    -1.7555245468333691e-01
12                                     1.2466613556076034e-02
13                                     1.9337657763482885e-01
14                                     1.9883887828890945e-01
15                                     1.6548545923397828e-01
16                                     1.1415715681006944e-01
17                                     4.3665446678506825e-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                                      1.4177858570810471e+00
1                                      1.3883708840348059e+00
2                                      9.7145027757906144e-01
3                                      1.3675508440898991e+00
4                                      9.6809837941273713e-01
5                                      1.2971188833178007e+00
6                                      1.0532051927024402e+00
7                                      1.4463288907995853e+00
8                                      9.6577369979733996e-01
9                                      1.3789833614244553e+00
10                                     9.7016237209110812e-01
11                                     9.6649254949082808e-01
12                                     8.9402084256005498e-01
13                                     9.6897396634179056e-01
14                                     3.6955960466914839e-01
15                                     3.1718366697787537e-01
16                                     9.0262308957143644e-01
17                                     9.0266034612005652e-01
18                                     3.2874279248281624e-01
19                                     4.7143388152793519e-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                                      6.1103025610865309e+00
1                                      6.2247945903585231e+00
2                                      5.9867011189131958e+00
3                                      6.1879696598795491e+00
4                                      6.1371354736483461e+00
5                                      6.1288252421155738e+00
6                                      8.5160902643916292e-01
7                                      8.5044408074491085e-01
8                                      8.5313869063375725e-01
9                                      8.4766775938541117e-01
10                                     8.5264869242817076e-01
11                                     5.7310563193839466e+00
12                                     7.5066729681766109e+00
13                                     7.1601462404316996e-01
14                                     7.1401887337575842e-01
15                                     7.9434183575609241e-01
16                                     1.0342144263124469e+00
17                                     2.8472444057318867e+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                                     -1.1030256108653091e-01
1                                     -2.2479459035852312e-01
2                                      1.3298881086804215e-02
3                                     -1.8796965987954906e-01
4                                     -1.3713547364834611e-01
5                                     -1.2882524211557378e-01
6                                      1.4839097356083708e-01
7                                      1.4955591925508915e-01
8                                      1.4686130936624275e-01
9                                      1.5233224061458883e-01
10                                     1.4735130757182924e-01
11                                     2.6894368061605345e-01
12                                    -5.0667296817661089e-01
13                                     2.8398537595683004e-01
14                                     2.8598112662424158e-01
15                                     2.0565816424390759e-01
16                                    -3.4214426312446866e-02
17                                     5.2755594268113271e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8663063034443388e+00
1                                      3.9752231016842430e+00
2                                      3.8489861257706579e+00
3                                      3.8743322583716466e+00
4                                      3.9122181979064834e+00
5                                      3.8902396464637539e+00
6                                      9.6421568817460801e-01
7                                      9.6351060731573102e-01
8                                      9.6983890969831954e-01
9                                      9.7529594501071049e-01
10                                     9.6611091258503357e-01
11                                     3.6008125604548535e+00
12                                     3.1373094984176095e+00
13                                     9.3237341694000697e-01
14                                     9.2806233405607275e-01
15                                     9.4254179529436888e-01
16                                     1.0064722416780389e+00
17                                     1.2529084216157429e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8663063034442304e+00
1                                      3.9752231016840502e+00
2                                      3.8489861257706499e+00
3                                      3.8743322583716537e+00
4                                      3.9122181979066797e+00
5                                      3.8902396464637485e+00
6                                      9.6421568817459846e-01
7                                      9.6351060731573690e-01
8                                      9.6983890969831510e-01
9                                      9.7529594501070471e-01
10                                     9.6611091258506587e-01
11                                     3.6008125604549388e+00
12                                     3.1373094984176326e+00
13                                     9.3237341694000975e-01
14                                     9.2806233405607985e-01
15                                     9.4254179529438276e-01
16                                     1.0064722416780545e+00
17                                     1.2529084216157429e+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 162
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670903058193560e+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"]      -1.9670903058193560e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859900106074562e+01
   &eCorr [&Type "Double"]      -3.8567457674555712e+00
   &eXC [&Type "Double"]      -9.2716645873530126e+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"]      -9.3862109999999999e-02
   &NPoints [&Type "Integer"] 1646
   &SurfaceArea [&Type "Double"]       6.1562203522400000e+02
$End
$SCF_Timings
   &GeometryIndex 162
   &TOTAL [&Type "Double"]       9.4026350000000001e+00
   &PREP [&Type "Double"]       1.1456130000000000e+00
   &FOCK [&Type "Double"]       8.0064410000000006e+00
   &DENS [&Type "Double"]       1.0078600000000115e-01
   &ETOT [&Type "Double"]       6.0740999999999712e-02
   &POP [&Type "Double"]       4.4913900000000062e-01
   &TRAFO [&Type "Double"]       3.8777999999998869e-02
   &DIIS [&Type "Double"]       4.9738999999999756e-02
   &SOSCF [&Type "Double"]       3.9126599999999856e-01
   &XC [&Type "Double"]       1.5378110000000016e+00
   &FOCKSTART [&Type "Double"]       2.7943000000000273e-02
   &SOLV [&Type "Double"]       8.6297600000000108e-01
   &SOLV_INIT [&Type "Double"]       1.0019299999999998e-01
   &INT_BF [&Type "Double"]       1.1202899999998284e-01
   &INT_DENS [&Type "Double"]       9.9530000000003227e-02
   &INT_DENSIO [&Type "Double"]       2.5679039189999999e+03
   &INT_FUNC [&Type "Double"]       9.9369999999892045e-03
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                                                         0

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$Geometry
   &GeometryIndex 171
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.679475395694    3.588869005796    3.221657650883
              C     -3.526430095762    4.998358175869    2.700076108146
              C     -1.199693942949    4.296673069251    3.725089805334
              C     -1.048383041011    2.152428049043    5.259006917426
              C     -3.200862744092    0.749723652986    5.778285114478
              C     -5.521504753794    1.465634854463    4.761937496453
              H     -7.478528291640    4.152620236892    2.429151661140
              H     -7.197545558489    0.365532542407    5.166444898104
              H     -3.648912149859    6.656191066422    1.506093204123
              H      0.754119321025    1.552921445484    6.024207763732
              H     -3.069564521371   -0.910541653986    6.965157153276
              C      1.041798962213    5.873285201470    3.177502301434
              N      2.816297254799    6.300825819870    5.194290174685
              H      2.340547968984    5.468342159897    6.848498757658
              H      3.255753536711    8.144386880922    5.446644293161
              H      0.633819830101    7.573515619360    2.117974662301
              H      2.192414764249    4.424421960302    0.774164868857
              Cu     4.768042818138    4.265634511565    2.438805807130
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 171
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.0977628664570815e-01
1                                     -2.2670830120006880e-01
2                                      1.0286459532131254e-02
3                                     -1.8486803049745770e-01
4                                     -1.3651574697184277e-01
5                                     -1.2886651522899051e-01
6                                      1.4845619059398119e-01
7                                      1.4963999688688578e-01
8                                      1.4691037671529994e-01
9                                      1.5245520696752690e-01
10                                     1.4738413791814331e-01
11                                     2.7228744831261231e-01
12                                    -5.1116104423098463e-01
13                                     2.8310563282263035e-01
14                                     2.8517747812079997e-01
15                                     2.0649829129374564e-01
16                                    -3.2997964654499334e-02
17                                     5.2869267026591515e-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 171
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2539657397398329e-01
1                                     -9.1881920518114057e-02
2                                     -1.6100211062697323e-01
3                                     -9.8538049127861349e-02
4                                     -1.2583935664218160e-01
5                                     -1.2032848513106842e-01
6                                      1.5373117099978606e-01
7                                      1.5322360625548348e-01
8                                      1.5750006407022565e-01
9                                      1.5913411967265934e-01
10                                     1.5349277048165200e-01
11                                    -1.7054257564054076e-01
12                                     9.6745024659350420e-03
13                                     1.9310605261784963e-01
14                                     1.9858936881960687e-01
15                                     1.6481589052846390e-01
16                                     1.1628241882689461e-01
17                                     4.3397910692226205e-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 171
   &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                                      1.4172094408176850e+00
1                                      1.3883182926773425e+00
2                                      9.7138724587456970e-01
3                                      1.3679448514178500e+00
4                                      9.6808830866079043e-01
5                                      1.2962826083293644e+00
6                                      1.0578946811174079e+00
7                                      1.4462408786658665e+00
8                                      9.6531737833164422e-01
9                                      1.3785492242934714e+00
10                                     9.7018404634686273e-01
11                                     9.6649623834769094e-01
12                                     8.8228856134960776e-01
13                                     9.6645934679850143e-01
14                                     3.8422933552148453e-01
15                                     2.9616512562930725e-01
16                                     9.0316117210050562e-01
17                                     9.0300222821282872e-01
18                                     3.3680559846806324e-01
19                                     4.5103322355850117e-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                                      6.1097762866457117e+00
1                                      6.2267083012000723e+00
2                                      5.9897135404678741e+00
3                                      6.1848680304974577e+00
4                                      6.1365157469718401e+00
5                                      6.1288665152289905e+00
6                                      8.5154380940601881e-01
7                                      8.5036000311311377e-01
8                                      8.5308962328469962e-01
9                                      8.4754479303247288e-01
10                                     8.5261586208185669e-01
11                                     5.7277125516873877e+00
12                                     7.5111610442309829e+00
13                                     7.1689436717736998e-01
14                                     7.1482252187920003e-01
15                                     7.9350170870625414e-01
16                                     1.0329979646544998e+00
17                                     2.8471307329734078e+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                                     -1.0977628664571171e-01
1                                     -2.2670830120007235e-01
2                                      1.0286459532125924e-02
3                                     -1.8486803049745770e-01
4                                     -1.3651574697184010e-01
5                                     -1.2886651522899051e-01
6                                      1.4845619059398119e-01
7                                      1.4963999688688623e-01
8                                      1.4691037671530038e-01
9                                      1.5245520696752712e-01
10                                     1.4738413791814331e-01
11                                     2.7228744831261231e-01
12                                    -5.1116104423098285e-01
13                                     2.8310563282263002e-01
14                                     2.8517747812079997e-01
15                                     2.0649829129374586e-01
16                                    -3.2997964654499778e-02
17                                     5.2869267026592226e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8654022546851667e+00
1                                      3.9757257921808158e+00
2                                      3.8621841738007978e+00
3                                      3.8690454360810040e+00
4                                      3.9113852105250517e+00
5                                      3.8904814586315535e+00
6                                      9.6418433175081697e-01
7                                      9.6349725040649181e-01
8                                      9.6990955661345302e-01
9                                      9.7531207774234541e-01
10                                     9.6608139387454295e-01
11                                     3.5818801043009598e+00
12                                     3.1302609070156677e+00
13                                     9.3280229175692631e-01
14                                     9.2851649172960427e-01
15                                     9.3981924898250924e-01
16                                     1.0033929007932052e+00
17                                     1.2194370731188187e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8654022546852707e+00
1                                      3.9757257921808575e+00
2                                      3.8621841738005793e+00
3                                      3.8690454360809996e+00
4                                      3.9113852105251672e+00
5                                      3.8904814586315570e+00
6                                      9.6418433175084184e-01
7                                      9.6349725040647272e-01
8                                      9.6990955661346534e-01
9                                      9.7531207774231543e-01
10                                     9.6608139387457892e-01
11                                     3.5818801043008888e+00
12                                     3.1302609070155558e+00
13                                     9.3280229175690765e-01
14                                     9.2851649172960449e-01
15                                     9.3981924898248470e-01
16                                     1.0033929007931905e+00
17                                     1.2194370731187476e+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                                     -1.9670904255092430e+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"]      -1.9670904255092430e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8858403350904410e+01
   &eCorr [&Type "Double"]      -3.8563186158329117e+00
   &eXC [&Type "Double"]      -9.2714721966737329e+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"]      -9.3567232000000000e-02
   &NPoints [&Type "Integer"] 1653
   &SurfaceArea [&Type "Double"]       6.1639478718999999e+02
$End
$SCF_Timings
   &GeometryIndex 171
   &TOTAL [&Type "Double"]       7.2767179999999998e+00
   &PREP [&Type "Double"]       1.1878560000000000e+00
   &FOCK [&Type "Double"]       6.0218109999999987e+00
   &DENS [&Type "Double"]       7.1491000000000859e-02
   &ETOT [&Type "Double"]       4.5983000000002328e-02
   &POP [&Type "Double"]       3.7399600000000000e-01
   &TRAFO [&Type "Double"]       3.7245000000000417e-02
   &DIIS [&Type "Double"]       4.8052000000000206e-02
   &SOSCF [&Type "Double"]       2.4126599999999954e-01
   &XC [&Type "Double"]       1.2597659999999999e+00
   &FOCKSTART [&Type "Double"]       2.5192999999999133e-02
   &SOLV [&Type "Double"]       5.6845900000000160e-01
   &SOLV_INIT [&Type "Double"]       1.0019200000000006e-01
   &INT_BF [&Type "Double"]       6.3903000000005594e-02
   &INT_DENS [&Type "Double"]       6.5444999999996423e-02
   &INT_DENSIO [&Type "Double"]       1.4719535549999998e+03
   &INT_FUNC [&Type "Double"]       5.7929999999948301e-03
   &INT_POT [&Type "Double"]       6.6198999999996122e-02
   &INT_POTIO [&Type "Double"]       2.8960000000042285e-03
   &INT_SUM [&Type "Double"]       7.1199999999915775e-04
   &SPLITRIJ [&Type "Double"]       4.2598999999999987e-01
   &COSX [&Type "Double"]       4.1662850000000011e+00
$End
$VdW_Correction
   &GeometryIndex 171
   &vdW [&Type "Double"]      -3.5483452676434504e-02
$End
$Single_Point_Data
   &GeometryIndex 171
   &FinalEnergy [&Type "Double"]      -1.9671259089619195e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 171
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5723684184288294e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2488433048069844e+01
1                                      1.0077687633558314e+00
2                                     -5.4275953319990746e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.0163879892253199e+01
1                                      6.6856755801668388e-02
2                                      5.6699007167687689e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3245531558166448e+00
1                                      1.0746255191574998e+00
2                                      2.4230538476969432e-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 172
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.678466960438    3.588208170772    3.220078239576
              C     -3.525112567171    4.996933266087    2.697707822445
              C     -1.198511701281    4.295254697595    3.723033424844
              C     -1.047660736323    2.151799174484    5.258099756925
              C     -3.200448000238    0.749857388140    5.778163078184
              C     -5.520946778111    1.465752857589    4.761477670021
              H     -7.477408670787    4.151950379149    2.427313431171
              H     -7.197229201239    0.366245583865    5.166602219073
              H     -3.647244447634    6.654166684244    1.502856635436
              H      0.754718740675    1.552296218913    6.023592928526
              H     -3.069503906734   -0.909804454004    6.965918454209
              C      1.043318848278    5.871094055112    3.174603063054
              N      2.818917120566    6.299729379009    5.193023758531
              H      2.343790310168    5.468363293969    6.847973786759
              H      3.259342512998    8.143154060434    5.444686556669
              H      0.635887353467    7.570943470039    2.114253154274
              H      2.173667717073    4.439502556100    0.798855565843
              Cu     4.764784328291    4.263375816515    2.436749092782
$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                                     -1.0985842947610447e-01
1                                     -2.2723539704424400e-01
2                                      9.2021020840968859e-03
3                                     -1.8526724051389820e-01
4                                     -1.3672624333362826e-01
5                                     -1.2950595948333365e-01
6                                      1.4825320417316290e-01
7                                      1.4940073876700910e-01
8                                      1.4661987229665985e-01
9                                      1.5219376887572422e-01
10                                     1.4719543364102916e-01
11                                     2.7023773535393758e-01
12                                    -5.1369554942348561e-01
13                                     2.8286623876168449e-01
14                                     2.8483426729061945e-01
15                                     2.0607992486434046e-01
16                                    -2.6656188204787101e-02
17                                     5.3206172137124952e-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                                     -1.2567822834130737e-01
1                                     -9.2485032921580057e-02
2                                     -1.6108689222448724e-01
3                                     -9.9082008600916538e-02
4                                     -1.2614186082461742e-01
5                                     -1.2098840538774880e-01
6                                      1.5363383252735485e-01
7                                      1.5310600360654392e-01
8                                      1.5736408864817975e-01
9                                      1.5904173602452576e-01
10                                     1.5340562380612022e-01
11                                    -1.7424255488251195e-01
12                                     8.2249961641043257e-03
13                                     1.9282529194286924e-01
14                                     1.9824595272600221e-01
15                                     1.6462908983722213e-01
16                                     1.2245215175197843e-01
17                                     4.3677621614826379e-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                                      1.4172384574114616e+00
1                                      1.3885030406056522e+00
2                                      9.7147737477795926e-01
3                                      1.3688782098654466e+00
4                                      9.6821191867309830e-01
5                                      1.2970715361611944e+00
6                                      1.0564369056393341e+00
7                                      1.4458526220458183e+00
8                                      9.6543214947807288e-01
9                                      1.3790076009555772e+00
10                                     9.7026507787878913e-01
11                                     9.6658855809749356e-01
12                                     8.7894010037860670e-01
13                                     9.6701426148758052e-01
14                                     3.9578628823760098e-01
15                                     2.9437386336091398e-01
16                                     9.0345366881055722e-01
17                                     9.0337026244856178e-01
18                                     3.3823227098247344e-01
19                                     4.4158402708046762e-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                                      6.1098584294761045e+00
1                                      6.2272353970442458e+00
2                                      5.9907978979159067e+00
3                                      6.1852672405138946e+00
4                                      6.1367262433336256e+00
5                                      6.1295059594833363e+00
6                                      8.5174679582683710e-01
7                                      8.5059926123299145e-01
8                                      8.5338012770334015e-01
9                                      8.4780623112427522e-01
10                                     8.5280456635897073e-01
11                                     5.7297622646460598e+00
12                                     7.5136955494234856e+00
13                                     7.1713376123831529e-01
14                                     7.1516573270938077e-01
15                                     7.9392007513565954e-01
16                                     1.0266561882047871e+00
17                                     2.8467938278628754e+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                                     -1.0985842947610447e-01
1                                     -2.2723539704424578e-01
2                                      9.2021020840933332e-03
3                                     -1.8526724051389465e-01
4                                     -1.3672624333362560e-01
5                                     -1.2950595948333632e-01
6                                      1.4825320417316290e-01
7                                      1.4940073876700855e-01
8                                      1.4661987229665985e-01
9                                      1.5219376887572478e-01
10                                     1.4719543364102927e-01
11                                     2.7023773535394024e-01
12                                    -5.1369554942348561e-01
13                                     2.8286623876168471e-01
14                                     2.8483426729061923e-01
15                                     2.0607992486434046e-01
16                                    -2.6656188204787101e-02
17                                     5.3206172137124597e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8655639531519119e+00
1                                      3.9759721959491587e+00
2                                      3.8618331246853623e+00
3                                      3.8689691649636275e+00
4                                      3.9115125215968103e+00
5                                      3.8905225168195514e+00
6                                      9.6421205854746872e-01
7                                      9.6355228341299171e-01
8                                      9.7000659478019680e-01
9                                      9.7548610039137662e-01
10                                     9.6611208780557700e-01
11                                     3.5866424739456466e+00
12                                     3.1273986150534618e+00
13                                     9.3292790312533547e-01
14                                     9.2864257488174484e-01
15                                     9.3983341539824261e-01
16                                     1.0030250020277589e+00
17                                     1.2076881740850425e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8655639531520896e+00
1                                      3.9759721959492751e+00
2                                      3.8618331246853286e+00
3                                      3.8689691649634765e+00
4                                      3.9115125215965580e+00
5                                      3.8905225168196909e+00
6                                      9.6421205854745740e-01
7                                      9.6355228341305266e-01
8                                      9.7000659478021345e-01
9                                      9.7548610039133687e-01
10                                     9.6611208780553304e-01
11                                     3.5866424739456404e+00
12                                     3.1273986150533855e+00
13                                     9.3292790312533724e-01
14                                     9.2864257488173629e-01
15                                     9.3983341539823750e-01
16                                     1.0030250020277545e+00
17                                     1.2076881740850354e+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 172
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670914324243768e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 172
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670914324243768e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8861002981963537e+01
   &eCorr [&Type "Double"]      -3.8565466007182225e+00
   &eXC [&Type "Double"]      -9.2717549582681755e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 172
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3700132000000005e-02
   &NPoints [&Type "Integer"] 1653
   &SurfaceArea [&Type "Double"]       6.1619522039399999e+02
$End
$SCF_Timings
   &GeometryIndex 172
   &TOTAL [&Type "Double"]       1.3891321999999999e+01
   &PREP [&Type "Double"]       1.1349800000000001e+00
   &FOCK [&Type "Double"]       1.2302546999999999e+01
   &DENS [&Type "Double"]       1.3050799999999896e-01
   &ETOT [&Type "Double"]       8.7182999999999122e-02
   &POP [&Type "Double"]       1.0451980000000010e+00
   &TRAFO [&Type "Double"]       5.5779000000001133e-02
   &DIIS [&Type "Double"]       6.4370999999999956e-02
   &SOSCF [&Type "Double"]       4.6123900000000129e-01
   &XC [&Type "Double"]       2.5920410000000049e+00
   &FOCKSTART [&Type "Double"]       4.2692000000002839e-02
   &SOLV [&Type "Double"]       1.6834750000000018e+00
   &SOLV_INIT [&Type "Double"]       1.0057100000000008e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000011677344e-06
   &INT_BF [&Type "Double"]       1.2858199999997844e-01
   &INT_DENS [&Type "Double"]       1.1844200000001726e-01
   &INT_DENSIO [&Type "Double"]       4.0697272019999996e+03
   &INT_FUNC [&Type "Double"]       1.1344999999991057e-02
   &INT_POT [&Type "Double"]       1.1607300000000165e-01
   &INT_POTIO [&Type "Double"]       5.3030000000164890e-03
   &INT_SUM [&Type "Double"]       6.3600000000030299e-04
   &SPLITRIJ [&Type "Double"]       6.0937300000000016e-01
   &COSX [&Type "Double"]       6.8552689999999998e+00
$End
$VdW_Correction
   &GeometryIndex 172
   &vdW [&Type "Double"]      -3.5492059913423857e-02
$End
$Single_Point_Data
   &GeometryIndex 172
   &FinalEnergy [&Type "Double"]      -1.9671269244842902e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 172
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.9356760147169392e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -6.3875617834116788e-06
1                                      4.4264557441652525e-05
2                                      6.0738292828521888e-05
3                                     -3.1337355034848731e-05
4                                      8.4132772962806473e-05
5                                     -1.2679913733277105e-04
6                                      8.2266883471018371e-04
7                                     -2.0918472893316481e-04
8                                     -4.0453311456152183e-04
9                                     -1.3119873416546812e-04
10                                    -2.0223652233764542e-04
11                                     1.3468806304983022e-04
12                                     1.4962767523576134e-04
13                                     4.6900008904522954e-05
14                                     4.7553678071846051e-05
15                                    -1.3383584851820677e-05
16                                     5.2098904684080730e-05
17                                    -4.2819519537881132e-05
18                                     8.0862407640773797e-06
19                                     3.5330035316465141e-06
20                                     7.8463123675721896e-06
21                                     6.4932958166729086e-06
22                                    -6.5312505273047619e-06
23                                    -6.3260411395585838e-06
24                                    -3.3070198471827630e-06
25                                    -2.1395211969955783e-05
26                                    -1.8737985758027377e-05
27                                     2.4942866082272624e-05
28                                     2.7476992920747595e-05
29                                    -5.4396662404918473e-05
30                                    -2.0589320819348784e-06
31                                     4.0254300240696872e-06
32                                    -5.0235101315322271e-06
33                                    -1.0166336611995914e-02
34                                     1.3123498063239791e-02
35                                     2.2896389396304943e-02
36                                    -5.1999439351527784e-04
37                                     4.1334600265292626e-06
38                                    -2.4592979243524306e-04
39                                     1.1269226969537013e-04
40                                     1.3737600056883272e-05
41                                     1.1125917251558656e-04
42                                     1.3744838325259622e-04
43                                     4.5040207506407879e-05
44                                     6.9685368732488331e-05
45                                     4.9941013544721360e-04
46                                    -3.4450850911173290e-04
47                                    -5.3349290593657553e-04
48                                     1.0572286838189294e-02
49                                    -1.2997364139824016e-02
50                                    -2.1540646632261545e-02
51                                    -1.4596521422322050e-03
52                                     3.3237916563561373e-04
53                                    -3.4945500565189869e-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 173
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.679639751599    3.589123660589    3.221892209537
              C     -3.526583241946    4.998456027583    2.699520238785
              C     -1.199176444305    4.295940871367    3.722219029456
              C     -1.047621773933    2.151827688360    5.256025285522
              C     -3.200284427431    0.749578348539    5.776831833369
              C     -5.521385816218    1.465918128258    4.762173996016
              H     -7.479081723261    4.153451837917    2.430625571619
              H     -7.197509707230    0.366451766659    5.168110880338
              H     -3.649498885785    6.656486510734    1.505834165547
              H      0.755086147019    1.551517743268    6.020166875492
              H     -3.068543412435   -0.910613271115    6.963794888744
              C      1.045057009002    5.869417692856    3.169555573509
              N      2.817595601914    6.300046425521    5.191472180128
              H      2.339161789616    5.468717363275    6.845308991216
              H      3.254027663786    8.144192718253    5.443318198525
              H      0.635047869170    7.572765798932    2.115253396481
              H      2.181988171669    4.430267672666    0.801528274008
              Cu     4.773254893528    4.265275614351    2.441357050028
$End
$SCF_Energy
   &GeometryIndex 173
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670914656368809e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 173
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670914656368809e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8860680057423423e+01
   &eCorr [&Type "Double"]      -3.8565031451044254e+00
   &eXC [&Type "Double"]      -9.2717183202527849e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 173
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3707277000000005e-02
   &NPoints [&Type "Integer"] 1651
   &SurfaceArea [&Type "Double"]       6.1625581699700001e+02
$End
$SCF_Timings
   &GeometryIndex 173
   &TOTAL [&Type "Double"]       7.7117459999999989e+00
   &PREP [&Type "Double"]       1.6400429999999999e+00
   &FOCK [&Type "Double"]       6.3237089999999991e+00
   &DENS [&Type "Double"]       7.7950000000000408e-02
   &ETOT [&Type "Double"]       4.7787000000000024e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.5957999999998833e-02
   &DIIS [&Type "Double"]       5.3366999999999720e-02
   &SOSCF [&Type "Double"]       2.4394199999999966e-01
   &XC [&Type "Double"]       1.1421159999999988e+00
   &FOCKSTART [&Type "Double"]       2.7278000000000580e-02
   &SOLV [&Type "Double"]       6.0261300000000118e-01
   &SOLV_INIT [&Type "Double"]       1.1041900000000004e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       7.3036999999992691e-02
   &INT_DENS [&Type "Double"]       7.4354999999997951e-02
   &INT_DENSIO [&Type "Double"]       1.6457640519999998e+03
   &INT_FUNC [&Type "Double"]       6.6439999999978738e-03
   &INT_POT [&Type "Double"]       8.4665999999993247e-02
   &INT_POTIO [&Type "Double"]       2.6910000000026635e-03
   &INT_SUM [&Type "Double"]       6.6099999999913450e-04
   &SPLITRIJ [&Type "Double"]       4.2609300000000028e-01
   &COSX [&Type "Double"]       4.6760839999999995e+00
$End
$VdW_Correction
   &GeometryIndex 173
   &vdW [&Type "Double"]      -3.5483891655950693e-02
$End
$Single_Point_Data
   &GeometryIndex 173
   &FinalEnergy [&Type "Double"]      -1.9671269495285369e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 173
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.9318292395206893e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      8.7452391780322501e-06
1                                     -1.9443187745003158e-05
2                                     -1.0826672853606769e-05
3                                     -4.4760476632676929e-05
4                                      6.0089167612528715e-05
5                                     -3.5872931468864278e-05
6                                      4.9582388312412228e-04
7                                     -1.9327713947574297e-04
8                                     -7.6712652698083833e-05
9                                     -8.8361195906929476e-05
10                                    -8.6644886350882046e-05
11                                     8.9594691440471037e-05
12                                     5.6148687037749559e-05
13                                     9.4101058582866611e-06
14                                    -7.4854189877802350e-06
15                                    -2.3529526114273564e-06
16                                     2.7684716023899583e-05
17                                    -6.8276787923321513e-06
18                                    -1.9207470777312568e-06
19                                    -2.7499904909370149e-07
20                                     7.8041072456682195e-06
21                                     3.5868732652219373e-07
22                                     7.8114171361641895e-07
23                                     1.1447787790741462e-05
24                                     1.1960800540163877e-06
25                                    -8.4259383901221733e-06
26                                    -3.4663866671837693e-06
27                                     1.9079883551543518e-05
28                                     2.9328596964273059e-05
29                                    -2.8026296392224355e-05
30                                    -6.2192610293775572e-06
31                                    -3.5558290264124898e-06
32                                    -2.2203810090671943e-06
33                                    -9.8756752923859614e-03
34                                     1.3279833646954745e-02
35                                     2.2322883614861667e-02
36                                    -6.3953213306201665e-04
37                                     1.0495852207517714e-04
38                                    -8.0890355690152157e-05
39                                     9.6627620699901181e-05
40                                     1.3064222939139828e-05
41                                     2.2350483811915635e-05
42                                     9.8268652507691449e-05
43                                    -2.9985591818860362e-05
44                                     7.8059950683654852e-06
45                                     3.1178406780188781e-04
46                                    -3.7337342438373581e-05
47                                    -1.2785342012663545e-04
48                                     1.1011762669488088e-02
49                                    -1.3428830441511346e-02
50                                    -2.1654428985069765e-02
51                                    -1.4409736338734324e-03
52                                     2.8262506569226424e-04
53                                    -4.2727562425575794e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 174
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0                                     -1.9670914861911017e+03
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$DFT_Energy
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$Single_Point_Data
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$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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                                                         0

0                                                        1
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$Single_Point_Data
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              H      0.623408516942    7.555341745176    2.091314451675
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                                                         0

0                                     -1.9670915600804794e+03
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                                                         0

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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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23                                     2.1597866879961765e-06
24                                    -1.5077217920052234e-05
25                                    -1.0547267064228878e-05
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27                                     1.2878382807910731e-05
28                                     1.1789331326799606e-05
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33                                    -1.2137147075973036e-02
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35                                     2.4284634903145627e-02
36                                     4.0700747936097634e-04
37                                    -1.8637434898049343e-04
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51                                    -2.0929454852349622e-04
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$End
$Geometry
   &GeometryIndex 180
   &NAtoms [&Type "Integer"] 18
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.688918106555    3.596411596993    3.235456349705
              C     -3.535920931243    5.002750290192    2.704301763901
              C     -1.204214705012    4.293272509703    3.712633244656
              C     -1.048671141116    2.144792261361    5.240483257762
              C     -3.200987324977    0.745689051371    5.770024816869
              C     -5.526264475857    1.469246164344    4.769636240541
              H     -7.491570511334    4.166027906525    2.455366865630
              H     -7.202372839278    0.372112384873    5.181920046846
              H     -3.662458417890    6.664183666686    1.515749981366
              H      0.757622487080    1.540314189767    5.992842158131
              H     -3.066172168780   -0.917673009429    6.952178655768
              C      1.039217636526    5.863796208616    3.155349697735
              N      2.818545655152    6.298572113422    5.178585865794
              H      2.321973199927    5.475955928607    6.832387274097
              H      3.223841097677    8.149877229507    5.436097395421
              H      0.627557597991    7.564216518891    2.096922409671
              H      2.223220600099    4.416308873654    0.815641271753
              Cu     4.847466309151    4.272968712929    2.489411342674
$End
$SCF_Energy
   &GeometryIndex 180
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670915711785688e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 180
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670915711785688e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859257040710844e+01
   &eCorr [&Type "Double"]      -3.8560595987565476e+00
   &eXC [&Type "Double"]      -9.2715316639467389e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 180
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.3413098000000000e-02
   &NPoints [&Type "Integer"] 1659
   &SurfaceArea [&Type "Double"]       6.1722266276899995e+02
$End
$SCF_Timings
   &GeometryIndex 180
   &TOTAL [&Type "Double"]       8.7891659999999998e+00
   &PREP [&Type "Double"]       1.2670880000000000e+00
   &FOCK [&Type "Double"]       7.4142349999999997e+00
   &DENS [&Type "Double"]       9.1333999999999804e-02
   &ETOT [&Type "Double"]       5.6160000000002430e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       3.9507000000000403e-02
   &DIIS [&Type "Double"]       5.0273000000000234e-02
   &SOSCF [&Type "Double"]       3.0099000000000009e-01
   &XC [&Type "Double"]       1.3688720000000010e+00
   &FOCKSTART [&Type "Double"]       3.0200999999998146e-02
   &SOLV [&Type "Double"]       7.0784500000000072e-01
   &SOLV_INIT [&Type "Double"]       1.0150100000000006e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       8.0423000000011235e-02
   &INT_DENS [&Type "Double"]       8.4131999999998097e-02
   &INT_DENSIO [&Type "Double"]       1.9740793489999999e+03
   &INT_FUNC [&Type "Double"]       7.2690000000110722e-03
   &INT_POT [&Type "Double"]       7.5951999999992470e-02
   &INT_POTIO [&Type "Double"]       3.7189999999940326e-03
   &INT_SUM [&Type "Double"]       1.8389999999994799e-03
   &SPLITRIJ [&Type "Double"]       5.3343899999999911e-01
   &COSX [&Type "Double"]       5.1393929999999992e+00
$End
$VdW_Correction
   &GeometryIndex 180
   &vdW [&Type "Double"]      -3.5421687641863764e-02
$End
$Single_Point_Data
   &GeometryIndex 180
   &FinalEnergy [&Type "Double"]      -1.9671269928662107e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 180
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.3825639422230771e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.0282663590492553e-05
1                                     -4.2560415623383480e-05
2                                      2.8235879081148739e-05
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4                                      5.4340453036350321e-05
5                                      1.2716796581862340e-05
6                                      1.2176697337432324e-04
7                                     -2.9789141299259154e-05
8                                      1.6980754861522780e-06
9                                     -9.6587184899345267e-05
10                                    -9.7641273157941723e-05
11                                     2.8422800950152346e-05
12                                     3.6372780586401598e-05
13                                     1.1620946171570835e-05
14                                     8.2509119468292605e-06
15                                    -4.3959332706998444e-06
16                                     3.1494372849645845e-05
17                                    -2.0860135237024778e-05
18                                    -2.0891677724099375e-06
19                                    -8.8397570378074837e-07
20                                     2.2328715517954301e-06
21                                    -2.0486766346832516e-06
22                                     4.7832233377035672e-06
23                                     3.0318047776622343e-06
24                                    -8.8296481594834348e-06
25                                    -4.6725165697563157e-06
26                                    -5.9606820345645172e-07
27                                     3.2317426045393554e-05
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29                                    -2.4301945811334318e-05
30                                    -2.9109284817065481e-06
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32                                     1.1113422800665233e-07
33                                    -1.2204656869694271e-02
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35                                     2.4290895216086156e-02
36                                     2.0038153652851169e-04
37                                    -1.8762319223636164e-04
38                                    -2.5102308745076837e-04
39                                    -8.8514820272366998e-05
40                                     7.3461124823634725e-05
41                                     3.2579392881805513e-05
42                                    -9.2296449746910570e-05
43                                     3.1724853888280623e-05
44                                     7.1603583722070407e-05
45                                     3.4529056508843863e-05
46                                    -4.5940044321545034e-05
47                                    -7.9839071796368796e-05
48                                     1.2224706292455340e-02
49                                    -1.4926262892731548e-02
50                                    -2.4155584451444757e-02
51                                    -1.2573133791273037e-04
52                                     5.6341694481538461e-05
53                                     5.2426068594824539e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$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     -5.688913851006    3.594508665713    3.232959218510
              C     -3.536276702484    5.001603221930    2.702705190373
              C     -1.205071833928    4.294454478277    3.713765327967
              C     -1.049557274306    2.147281124814    5.243358323162
              C     -3.201602569822    0.747310531147    5.771994998391
              C     -5.526407177687    1.468592428946    4.768995056646
              H     -7.491194874960    4.162487776763    2.450828032657
              H     -7.202174603664    0.370716204939    5.180688051219
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              H      0.756238582840    1.544138347468    5.997923988669
              H     -3.066902561532   -0.914981897942    6.955681243900
              C      1.038318413844    5.865270608737    3.156316074217
              N      2.820170541862    6.295848018180    5.178181870772
              H      2.327329812865    5.470034600967    6.831404115629
              H      3.228345589667    8.146043162432    5.438528531288
              H      0.627014946574    7.568506386298    2.102257136348
              H      2.219067012965    4.420871905567    0.813056951602
              Cu     4.846110555206    4.274048681052    2.483548761363
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 181
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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                                     -1.0943914436742563e-01
1                                     -2.2892756914214552e-01
2                                      8.8924051917960156e-03
3                                     -1.8232953089764070e-01
4                                     -1.3603649677923801e-01
5                                     -1.2961575048843343e-01
6                                      1.4832208447614015e-01
7                                      1.4949411717208694e-01
8                                      1.4665016714857548e-01
9                                      1.5228682830363194e-01
10                                     1.4722160147383312e-01
11                                     2.6807533069188061e-01
12                                    -5.1736050573214865e-01
13                                     2.8189251161954643e-01
14                                     2.8396735657798688e-01
15                                     2.0668984791952760e-01
16                                    -2.5102375528588405e-02
17                                     5.3531912236097412e-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

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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
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2567715863839446e-01
1                                     -9.2472970679187583e-02
2                                     -1.6215521527701426e-01
3                                     -9.9184346005494639e-02
4                                     -1.2613758767579419e-01
5                                     -1.2072068714110795e-01
6                                      1.5364657120634351e-01
7                                      1.5314866773360825e-01
8                                      1.5733139060189183e-01
9                                      1.5897131232633799e-01
10                                     1.5340798479503515e-01
11                                    -1.6918321416231219e-01
12                                     5.1536215402405716e-03
13                                     1.9252457441356918e-01
14                                     1.9797014511186495e-01
15                                     1.6380382672648452e-01
16                                     1.2480157594785313e-01
17                                     4.3477150917646057e-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                                      1.4166891577885337e+00
1                                      1.3884613375356600e+00
2                                      9.7139528256009988e-01
3                                      1.3690493773436461e+00
4                                      9.6815227767485812e-01
5                                      1.2960545526103873e+00
6                                      1.0608218828869935e+00
7                                      1.4456763368201311e+00
8                                      9.6493717575916960e-01
9                                      1.3786314642869355e+00
10                                     9.7028728824875943e-01
11                                     9.6655753953682466e-01
12                                     8.6624399724012746e-01
13                                     9.6433640796937226e-01
14                                     4.1692586620182603e-01
15                                     2.7188344978786461e-01
16                                     9.0402544796222095e-01
17                                     9.0375393127654235e-01
18                                     3.4840802553098843e-01
19                                     4.1591482687178249e-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                                      6.1094391443674221e+00
1                                      6.2289275691421437e+00
2                                      5.9911075948082058e+00
3                                      6.1823295308976380e+00
4                                      6.1360364967792389e+00
5                                      6.1296157504884352e+00
6                                      8.5167791552385985e-01
7                                      8.5050588282791306e-01
8                                      8.5334983285142463e-01
9                                      8.4771317169636873e-01
10                                     8.5277839852616655e-01
11                                     5.7319246693081221e+00
12                                     7.5173605057321478e+00
13                                     7.1810748838045324e-01
14                                     7.1603264342201323e-01
15                                     7.9331015208047195e-01
16                                     1.0251023755285888e+00
17                                     2.8464680877639061e+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                                     -1.0943914436742208e-01
1                                     -2.2892756914214374e-01
2                                      8.8924051917942393e-03
3                                     -1.8232953089763804e-01
4                                     -1.3603649677923890e-01
5                                     -1.2961575048843521e-01
6                                      1.4832208447614015e-01
7                                      1.4949411717208694e-01
8                                      1.4665016714857537e-01
9                                      1.5228682830363127e-01
10                                     1.4722160147383345e-01
11                                     2.6807533069187794e-01
12                                    -5.1736050573214776e-01
13                                     2.8189251161954676e-01
14                                     2.8396735657798677e-01
15                                     2.0668984791952805e-01
16                                    -2.5102375528588849e-02
17                                     5.3531912236093859e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8647800190498369e+00
1                                      3.9759874134536535e+00
2                                      3.8716380692800882e+00
3                                      3.8634692809280100e+00
4                                      3.9105609623763566e+00
5                                      3.8908533964440899e+00
6                                      9.6417600655301139e-01
7                                      9.6353511642485690e-01
8                                      9.7007489432826233e-01
9                                      9.7544586415682777e-01
10                                     9.6606845850361633e-01
11                                     3.5716690289630852e+00
12                                     3.1198025942691530e+00
13                                     9.3337270307805120e-01
14                                     9.2908714638613865e-01
15                                     9.3735761912146731e-01
16                                     9.9905605316536095e-01
17                                     1.1678314888755210e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8647800190497303e+00
1                                      3.9759874134535842e+00
2                                      3.8716380692802144e+00
3                                      3.8634692809279816e+00
4                                      3.9105609623761559e+00
5                                      3.8908533964438003e+00
6                                      9.6417600655296276e-01
7                                      9.6353511642477785e-01
8                                      9.7007489432824889e-01
9                                      9.7544586415684043e-01
10                                     9.6606845850358114e-01
11                                     3.5716690289631652e+00
12                                     3.1198025942691654e+00
13                                     9.3337270307804610e-01
14                                     9.2908714638615231e-01
15                                     9.3735761912147386e-01
16                                     9.9905605316537383e-01
17                                     1.1678314888754926e+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                                     -1.9670915670049503e+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"]      -1.9670915670049503e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859246835242601e+01
   &eCorr [&Type "Double"]      -3.8560536252555027e+00
   &eXC [&Type "Double"]      -9.2715300460498099e+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"]      -9.3414252000000003e-02
   &NPoints [&Type "Integer"] 1657
   &SurfaceArea [&Type "Double"]       6.1717187163799997e+02
$End
$SCF_Timings
   &GeometryIndex 181
   &TOTAL [&Type "Double"]       9.2980380000000000e+00
   &PREP [&Type "Double"]       1.3672290000000000e+00
   &FOCK [&Type "Double"]       7.6371180000000010e+00
   &DENS [&Type "Double"]       9.0343999999999980e-02
   &ETOT [&Type "Double"]       4.8642000000000074e-02
   &POP [&Type "Double"]       6.2907900000000083e-01
   &TRAFO [&Type "Double"]       4.8844000000000776e-02
   &DIIS [&Type "Double"]       5.5623999999999896e-02
   &SOSCF [&Type "Double"]       5.1494900000000055e-01
   &XC [&Type "Double"]       1.2835899999999980e+00
   &FOCKSTART [&Type "Double"]       2.8198000000001944e-02
   &SOLV [&Type "Double"]       7.4462600000000068e-01
   &SOLV_INIT [&Type "Double"]       1.1886700000000006e-01
   &INT_BF [&Type "Double"]       9.6838000000006197e-02
   &INT_DENS [&Type "Double"]       9.4344999999996126e-02
   &INT_DENSIO [&Type "Double"]       1.8743006689999995e+03
   &INT_FUNC [&Type "Double"]       8.2009999999974603e-03
   &INT_POT [&Type "Double"]       1.0244899999999557e-01
   &INT_POTIO [&Type "Double"]       4.4790000000074492e-03
   &INT_SUM [&Type "Double"]       4.7799999999975640e-04
   &SPLITRIJ [&Type "Double"]       4.6531399999999823e-01
   &COSX [&Type "Double"]       5.6045739999999995e+00
$End
$VdW_Correction
   &GeometryIndex 181
   &vdW [&Type "Double"]      -3.5419848532425288e-02
$End
$Single_Point_Data
   &GeometryIndex 181
   &FinalEnergy [&Type "Double"]      -1.9671269868534828e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 181
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5715342464496178e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2780955769710708e+01
1                                      1.0220571650847898e+00
2                                     -5.3324569374875734e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.0447523495059169e+01
1                                      4.0983622893876248e-02
2                                      5.5269472543967817e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3334322746515390e+00
1                                      1.0630407879786661e+00
2                                      1.9449031690920826e-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 182
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.687906342374    3.593869113767    3.231417811100
              C     -3.534965173096    5.000199896309    2.700371226033
              C     -1.203889846775    4.293043230580    3.711724836488
              C     -1.048824328280    2.146645803237    5.242452909434
              C     -3.201172039428    0.747437892590    5.771878255343
              C     -5.525839192039    1.468717799683    4.768558609567
              H     -7.490080668684    4.161850008035    2.449042054625
              H     -7.201844200518    0.371436650734    5.180871448882
              H     -3.660946652987    6.660096914936    1.509604814424
              H      0.756853121459    1.543496108951    5.997296413852
              H     -3.066817701948   -0.914261610108    6.956436504658
              C      1.039831991873    5.863086497139    3.153432206694
              N      2.822733586101    6.294728524468    5.176902223774
              H      2.330484391694    5.470009900403    6.830847678841
              H      3.231899381538    8.144795073720    5.436609457545
              H      0.629073598607    7.565954414408    2.098566156806
              H      2.200366675461    4.436004602757    0.837630335565
              Cu     4.842937360957    4.271711776406    2.481345694689
$End
$SCF_Mulliken_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                                     -1.0954111774442765e-01
1                                     -2.2942784340469657e-01
2                                      7.6331333078893948e-03
3                                     -1.8273638212708310e-01
4                                     -1.3627572243666286e-01
5                                     -1.3024644276512820e-01
6                                      1.4811765914628339e-01
7                                      1.4925663908846776e-01
8                                      1.4635869599108142e-01
9                                      1.5200110573774084e-01
10                                     1.4703413920364505e-01
11                                     2.6635436523885936e-01
12                                    -5.1979249154855189e-01
13                                     2.8166160052907341e-01
14                                     2.8363681430432752e-01
15                                     2.0618686164202815e-01
16                                    -1.8635250054156227e-02
17                                     5.3841423589135573e-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                                     -1.2596551981087778e-01
1                                     -9.3072533683821845e-02
2                                     -1.6223006885583313e-01
3                                     -9.9722607033849719e-02
4                                     -1.2645025954083344e-01
5                                     -1.2140329236736758e-01
6                                      1.5354848488916362e-01
7                                      1.5303149580554620e-01
8                                      1.5719199608858203e-01
9                                      1.5887507559035763e-01
10                                     1.5332016484855970e-01
11                                    -1.7295598691890124e-01
12                                     3.8555367989845379e-03
13                                     1.9225532247325339e-01
14                                     1.9763889859457540e-01
15                                     1.6360952875109414e-01
16                                     1.3077609484233355e-01
17                                     4.3769766952909350e-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                                      1.4167665396738809e+00
1                                      1.3886582212718910e+00
2                                      9.7146990135881250e-01
3                                      1.3700086205558755e+00
4                                      9.6827207382669922e-01
5                                      1.2968593463323852e+00
6                                      1.0594541047051100e+00
7                                      1.4452955975602169e+00
8                                      9.6507290870155282e-01
9                                      1.3791279713567444e+00
10                                     9.7034660631586300e-01
11                                     9.6664187646070521e-01
12                                     8.6295904040065174e-01
13                                     9.6487906762976561e-01
14                                     4.2832663837015522e-01
15                                     2.6978427725071807e-01
16                                     9.0430762062744474e-01
17                                     9.0411449937086952e-01
18                                     3.5032524805685927e-01
19                                     4.0664752439291096e-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                                      6.1095411177444268e+00
1                                      6.2294278434047001e+00
2                                      5.9923668666921106e+00
3                                      6.1827363821270840e+00
4                                      6.1362757224366682e+00
5                                      6.1302464427651300e+00
6                                      8.5188234085371639e-01
7                                      8.5074336091153202e-01
8                                      8.5364130400891836e-01
9                                      8.4799889426225916e-01
10                                     8.5296586079635450e-01
11                                     5.7336456347611389e+00
12                                     7.5197924915485501e+00
13                                     7.1833839947092670e-01
14                                     7.1636318569567226e-01
15                                     7.9381313835797185e-01
16                                     1.0186352500541564e+00
17                                     2.8461585764108627e+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                                     -1.0954111774442676e-01
1                                     -2.2942784340470013e-01
2                                      7.6331333078893948e-03
3                                     -1.8273638212708398e-01
4                                     -1.3627572243666819e-01
5                                     -1.3024644276512998e-01
6                                      1.4811765914628361e-01
7                                      1.4925663908846798e-01
8                                      1.4635869599108164e-01
9                                      1.5200110573774084e-01
10                                     1.4703413920364550e-01
11                                     2.6635436523886113e-01
12                                    -5.1979249154855012e-01
13                                     2.8166160052907330e-01
14                                     2.8363681430432774e-01
15                                     2.0618686164202815e-01
16                                    -1.8635250054156449e-02
17                                     5.3841423589137349e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8650159791298044e+00
1                                      3.9762224162737674e+00
2                                      3.8714441163168214e+00
3                                      3.8634539812869342e+00
4                                      3.9107310005707614e+00
5                                      3.8909080720916283e+00
6                                      9.6420694024418141e-01
7                                      9.6358968048738636e-01
8                                      9.7017053412524223e-01
9                                      9.7564571055899996e-01
10                                     9.6610093149703125e-01
11                                     3.5760887812774831e+00
12                                     3.1174490431476372e+00
13                                     9.3349271556870472e-01
14                                     9.2920572357208808e-01
15                                     9.3740182849029385e-01
16                                     9.9845863358876441e-01
17                                     1.1564965619913536e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8650159791296304e+00
1                                      3.9762224162738438e+00
2                                      3.8714441163165336e+00
3                                      3.8634539812868960e+00
4                                      3.9107310005709000e+00
5                                      3.8909080720917135e+00
6                                      9.6420694024409836e-01
7                                      9.6358968048741289e-01
8                                      9.7017053412530851e-01
9                                      9.7564571055901073e-01
10                                     9.6610093149708520e-01
11                                     3.5760887812774822e+00
12                                     3.1174490431476833e+00
13                                     9.3349271556870927e-01
14                                     9.2920572357208964e-01
15                                     9.3740182849030207e-01
16                                     9.9845863358877496e-01
17                                     1.1564965619913394e+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                                     -1.9670927559729012e+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"]      -1.9670927559729012e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8861917417140049e+01
   &eCorr [&Type "Double"]      -3.8562828678551897e+00
   &eXC [&Type "Double"]      -9.2718200284995234e+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"]      -9.3573473000000004e-02
   &NPoints [&Type "Integer"] 1658
   &SurfaceArea [&Type "Double"]       6.1693701632299997e+02
$End
$SCF_Timings
   &GeometryIndex 182
   &TOTAL [&Type "Double"]       1.0836501000000000e+01
   &PREP [&Type "Double"]       1.2696610000000002e+00
   &FOCK [&Type "Double"]       9.2921420000000001e+00
   &DENS [&Type "Double"]       1.2245900000000276e-01
   &ETOT [&Type "Double"]       7.0504000000001898e-02
   &POP [&Type "Double"]       4.5686300000000024e-01
   &TRAFO [&Type "Double"]       8.0030000000000268e-02
   &DIIS [&Type "Double"]       1.3560500000000042e-01
   &SOSCF [&Type "Double"]       3.7463499999999827e-01
   &XC [&Type "Double"]       1.8452420000000016e+00
   &FOCKSTART [&Type "Double"]       4.5400000000002327e-02
   &SOLV [&Type "Double"]       8.6089599999999988e-01
   &SOLV_INIT [&Type "Double"]       1.0366399999999998e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       3.9999999996709334e-06
   &INT_BF [&Type "Double"]       1.0358500000000292e-01
   &INT_DENS [&Type "Double"]       1.0201999999999334e-01
   &INT_DENSIO [&Type "Double"]       3.2336735979999999e+03
   &INT_FUNC [&Type "Double"]       9.4699999999683371e-03
   &INT_POT [&Type "Double"]       1.0066999999999515e-01
   &INT_POTIO [&Type "Double"]       5.1890000000072156e-03
   &INT_SUM [&Type "Double"]       1.2179999999997193e-03
   &SPLITRIJ [&Type "Double"]       6.6056199999999898e-01
   &COSX [&Type "Double"]       6.1225569999999996e+00
$End
$VdW_Correction
   &GeometryIndex 182
   &vdW [&Type "Double"]      -3.5425607820063251e-02
$End
$Single_Point_Data
   &GeometryIndex 182
   &FinalEnergy [&Type "Double"]      -1.9671281815807213e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 182
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.5969092868732145e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -4.8235473157009980e-06
1                                      4.7925226574386673e-05
2                                      5.9746283553642148e-05
3                                     -3.7398735521523255e-05
4                                      8.7603405628565412e-05
5                                     -1.2830165946770369e-04
6                                      8.1667087251712412e-04
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              H      0.622491637849    7.552921104073    2.065289201519
              H      2.267811677238    4.399732165311    0.862905629922
              Cu     4.954292851047    4.280541882101    2.574873765944
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 191
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.0873834286210382e-01
1                                     -2.3206642642068065e-01
2                                      1.0802659430325434e-02
3                                     -1.7966395520270773e-01
4                                     -1.3460461180905625e-01
5                                     -1.3078802016172730e-01
6                                      1.4816383936045519e-01
7                                      1.4931278899273459e-01
8                                      1.4637585594595737e-01
9                                      1.5218296530736808e-01
10                                     1.4701430631281254e-01
11                                     2.5468689595621896e-01
12                                    -5.2189754229248919e-01
13                                     2.8072309673703622e-01
14                                     2.8265395496456058e-01
15                                     2.0657774070078183e-01
16                                    -1.6780340160514218e-02
17                                     5.4604513520091302e-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 191
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2602470595845894e-01
1                                     -9.3174229870651715e-02
2                                     -1.6363784331072129e-01
3                                     -9.9834412350849000e-02
4                                     -1.2652653237566547e-01
5                                     -1.2121098532885011e-01
6                                      1.5353793784682401e-01
7                                      1.5305501433224822e-01
8                                      1.5710425330679090e-01
9                                      1.5890597014187180e-01
10                                     1.5329981654925784e-01
11                                    -1.6795114674712419e-01
12                                     4.4082878778262113e-04
13                                     1.9208141665159839e-01
14                                     1.9733406281362675e-01
15                                     1.6237161220310081e-01
16                                     1.3365410269304179e-01
17                                     4.3657484061603569e-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 191
   &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                                      1.4155990551311475e+00
1                                      1.3888743649158262e+00
2                                      9.7131320458376880e-01
3                                      1.3705920486344074e+00
4                                      9.6808264963607016e-01
5                                      1.2948974121242580e+00
6                                      1.0636613780390523e+00
7                                      1.4447210297668964e+00
8                                      9.6483797423636508e-01
9                                      1.3782960975630112e+00
10                                     9.7045133286051521e-01
11                                     9.6660288408482542e-01
12                                     8.4845577635691549e-01
13                                     9.6138009269230984e-01
14                                     4.6351079561573022e-01
15                                     2.4269151933009631e-01
16                                     9.0487165551157855e-01
17                                     9.0457853181351500e-01
18                                     3.6546159890726015e-01
19                                     3.6884730626072981e-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                                      6.1087383428621047e+00
1                                      6.2320664264206833e+00
2                                      5.9891973405696755e+00
3                                      6.1796639552027042e+00
4                                      6.1346046118090571e+00
5                                      6.1307880201617273e+00
6                                      8.5183616063954548e-01
7                                      8.5068721100726596e-01
8                                      8.5362414405404285e-01
9                                      8.4781703469263159e-01
10                                     8.5298569368718691e-01
11                                     5.7453131040437739e+00
12                                     7.5218975422924892e+00
13                                     7.1927690326296423e-01
14                                     7.1734604503543942e-01
15                                     7.9342225929921750e-01
16                                     1.0167803401605142e+00
17                                     2.8453954864799108e+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                                     -1.0873834286210471e-01
1                                     -2.3206642642068331e-01
2                                      1.0802659430324546e-02
3                                     -1.7966395520270417e-01
4                                     -1.3460461180905714e-01
5                                     -1.3078802016172730e-01
6                                      1.4816383936045452e-01
7                                      1.4931278899273404e-01
8                                      1.4637585594595715e-01
9                                      1.5218296530736841e-01
10                                     1.4701430631281309e-01
11                                     2.5468689595622607e-01
12                                    -5.2189754229248919e-01
13                                     2.8072309673703577e-01
14                                     2.8265395496456058e-01
15                                     2.0657774070078250e-01
16                                    -1.6780340160514218e-02
17                                     5.4604513520089171e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8636247569686937e+00
1                                      3.9762578849855004e+00
2                                      3.8764442406832131e+00
3                                      3.8558993444883347e+00
4                                      3.9081517066700178e+00
5                                      3.8914699244385051e+00
6                                      9.6415922627109008e-01
7                                      9.6359014700693624e-01
8                                      9.7026484347385256e-01
9                                      9.7530683548821240e-01
10                                     9.6602714399339606e-01
11                                     3.5677877879659956e+00
12                                     3.1100975137199995e+00
13                                     9.3380053763898074e-01
14                                     9.2965818761519969e-01
15                                     9.3518661208973985e-01
16                                     9.9247463869970942e-01
17                                     1.1015868533947497e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8636247569687852e+00
1                                      3.9762578849852837e+00
2                                      3.8764442406831261e+00
3                                      3.8558993444885123e+00
4                                      3.9081517066700027e+00
5                                      3.8914699244386775e+00
6                                      9.6415922627110462e-01
7                                      9.6359014700698165e-01
8                                      9.7026484347384123e-01
9                                      9.7530683548827968e-01
10                                     9.6602714399337297e-01
11                                     3.5677877879659095e+00
12                                     3.1100975137200617e+00
13                                     9.3380053763899107e-01
14                                     9.2965818761520680e-01
15                                     9.3518661208971054e-01
16                                     9.9247463869971231e-01
17                                     1.1015868533947852e+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                                     -1.9670929164345127e+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"]      -1.9670929164345127e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859635329868226e+01
   &eCorr [&Type "Double"]      -3.8556470785636314e+00
   &eXC [&Type "Double"]      -9.2715282408431861e+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"]      -9.3331594000000004e-02
   &NPoints [&Type "Integer"] 1666
   &SurfaceArea [&Type "Double"]       6.1861300152700005e+02
$End
$SCF_Timings
   &GeometryIndex 191
   &TOTAL [&Type "Double"]       8.6631190000000000e+00
   &PREP [&Type "Double"]       1.2044020000000000e+00
   &FOCK [&Type "Double"]       7.1274590000000009e+00
   &DENS [&Type "Double"]       1.1234700000000064e-01
   &ETOT [&Type "Double"]       5.4790000000000116e-02
   &POP [&Type "Double"]       5.7713299999999990e-01
   &TRAFO [&Type "Double"]       5.4691999999999297e-02
   &DIIS [&Type "Double"]       5.6874000000000091e-02
   &SOSCF [&Type "Double"]       3.3868699999999974e-01
   &XC [&Type "Double"]       1.5007140000000001e+00
   &FOCKSTART [&Type "Double"]       2.6559999999999029e-02
   &SOLV [&Type "Double"]       7.8086700000000020e-01
   &SOLV_INIT [&Type "Double"]       1.1597100000000005e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1301500000001186e-01
   &INT_DENS [&Type "Double"]       1.0776700000000261e-01
   &INT_DENSIO [&Type "Double"]       1.9213366769999996e+03
   &INT_FUNC [&Type "Double"]       9.4699999999905415e-03
   &INT_POT [&Type "Double"]       1.1441800000000679e-01
   &INT_POTIO [&Type "Double"]       3.5509999999949748e-03
   &INT_SUM [&Type "Double"]       6.8800000000024397e-04
   &SPLITRIJ [&Type "Double"]       4.8747199999999857e-01
   &COSX [&Type "Double"]       4.7975059999999994e+00
$End
$VdW_Correction
   &GeometryIndex 191
   &vdW [&Type "Double"]      -3.5350509031503469e-02
$End
$Single_Point_Data
   &GeometryIndex 191
   &FinalEnergy [&Type "Double"]      -1.9671282669435443e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 191
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.5779696418515390e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.3186444748255699e+01
1                                      1.0295770367552581e+00
2                                     -5.0702784215553969e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.0837382705164682e+01
1                                      2.2049110371332503e-02
2                                      5.2183238155968592e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3490620430910170e+00
1                                      1.0516261471265906e+00
2                                      1.4804539404146233e-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 192
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.701958170706    3.606234646580    3.254483977645
              C     -3.549372606586    5.008024985979    2.708745546800
              C     -1.210568066313    4.288340590090    3.693092012847
              C     -1.048515498651    2.134214613372    5.212668955157
              C     -3.200039876301    0.739577122080    5.756859230153
              C     -5.532098018723    1.473369083859    4.779823846582
              H     -7.509922413860    4.184137271646    2.492944776215
              H     -7.207722986584    0.379817250788    5.203504026676
              H     -3.681975853366    6.674597658206    1.528067513158
              H      0.762960950134    1.522694102899    5.946776168907
              H     -3.059611795120   -0.928355762164    6.931963300290
              C      1.035601438669    5.850182343936    3.121499082112
              N      2.818888331789    6.297435428825    5.156017433657
              H      2.300397148502    5.489117593706    6.810921347461
              H      3.191033395441    8.155911998241    5.416330919471
              H      0.624562676892    7.550370906458    2.061665096630
              H      2.248957035807    4.415064495787    0.887125249829
              Cu     4.951278270538    4.278088267723    2.572500154730
$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                                     -1.0885367218836084e-01
1                                     -2.3251600043775866e-01
2                                      9.3766411062219390e-03
3                                     -1.8016190186810110e-01
4                                     -1.3482687642454749e-01
5                                     -1.3140294533311447e-01
6                                      1.4794507812316948e-01
7                                      1.4906290739578210e-01
8                                      1.4608023557529526e-01
9                                      1.5188626881449696e-01
10                                     1.4682403968729996e-01
11                                     2.5343755935820766e-01
12                                    -5.2423035496874615e-01
13                                     2.8050720072794078e-01
14                                     2.8234847018283815e-01
15                                     2.0598033420642103e-01
16                                    -1.0188984384360777e-02
17                                     5.4873200042692361e-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                                     -1.2631596612225682e-01
1                                     -9.3785151431242220e-02
2                                     -1.6370299745150962e-01
3                                     -1.0037962047617821e-01
4                                     -1.2683560553544559e-01
5                                     -1.2188923773871885e-01
6                                      1.5343846934046668e-01
7                                      1.5293653949403407e-01
8                                      1.5696286903294931e-01
9                                      1.5880649335727104e-01
10                                     1.5320999897485343e-01
11                                    -1.7180562346201800e-01
12                                    -6.8457586665893189e-04
13                                     1.9183119404859350e-01
14                                     1.9702385278543177e-01
15                                     1.6216573387239153e-01
16                                     1.3937531184796492e-01
17                                     4.3964831532970905e-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                                      1.4156235805789068e+00
1                                      1.3890205277253733e+00
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3                                      1.3715418027168811e+00
4                                      9.6822439641114200e-01
5                                      1.2956047153975596e+00
6                                      1.0623452387398320e+00
7                                      1.4443276506659632e+00
8                                      9.6499719179999510e-01
9                                      1.3787429566667264e+00
10                                     9.7051746617847579e-01
11                                     9.6671844021536313e-01
12                                     8.4521252438034189e-01
13                                     9.6191365949361596e-01
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17                                     9.0492406733201769e-01
18                                     3.6802367586852991e-01
19                                     3.6002251711267869e-01
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                                                         0

0                                                        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
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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3                                      6.1801619018681020e+00
4                                      6.1348268764245475e+00
5                                      6.1314029453331127e+00
6                                      8.5205492187683052e-01
7                                      8.5093709260421813e-01
8                                      8.5391976442470452e-01
9                                      8.4811373118550359e-01
10                                     8.5317596031270015e-01
11                                     5.7465624406417950e+00
12                                     7.5242303549687435e+00
13                                     7.1949279927205878e-01
14                                     7.1765152981716174e-01
15                                     7.9401966579357885e-01
16                                     1.0101889843843612e+00
17                                     2.8451267999573076e+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                                     -1.8016190186810199e-01
4                                     -1.3482687642454749e-01
5                                     -1.3140294533311270e-01
6                                      1.4794507812316948e-01
7                                      1.4906290739578187e-01
8                                      1.4608023557529548e-01
9                                      1.5188626881449641e-01
10                                     1.4682403968729985e-01
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14                                     2.8234847018283826e-01
15                                     2.0598033420642115e-01
16                                    -1.0188984384361222e-02
17                                     5.4873200042692361e-01
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                                                         0

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3                                      3.8558358530283217e+00
4                                      3.9082782953450659e+00
5                                      3.8914259893232757e+00
6                                      9.6419138732355980e-01
7                                      9.6364398185514788e-01
8                                      9.7035420126566851e-01
9                                      9.7549911205917605e-01
10                                     9.6605461617925292e-01
11                                     3.5715366453051649e+00
12                                     3.1084099322777217e+00
13                                     9.3391150153452451e-01
14                                     9.2976385359010671e-01
15                                     9.3526047431050685e-01
16                                     9.9162101763010346e-01
17                                     1.0910710037811526e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8637877875249096e+00
1                                      3.9763342284698311e+00
2                                      3.8764111062780140e+00
3                                      3.8558358530283421e+00
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5                                      3.8914259893232552e+00
6                                      9.6419138732353571e-01
7                                      9.6364398185508837e-01
8                                      9.7035420126573257e-01
9                                      9.7549911205919959e-01
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14                                     9.2976385359011338e-01
15                                     9.3526047431051218e-01
16                                     9.9162101763011545e-01
17                                     1.0910710037811882e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &State [&Type "Integer"] -1
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$End
$SCF_Energy
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                                                         0

0                                     -1.9670943237815586e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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$SCF_Timings
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   &DENS [&Type "Double"]       1.3151099999999971e-01
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   &INT_FUNC [&Type "Double"]       1.2303000000014830e-02
   &INT_POT [&Type "Double"]       1.4472200000000202e-01
   &INT_POTIO [&Type "Double"]       5.4459999999951769e-03
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   &SPLITRIJ [&Type "Double"]       6.8983999999999579e-01
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$VdW_Correction
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   &vdW [&Type "Double"]      -3.5349936238009985e-02
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$Single_Point_Data
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10                                    -2.0539629206022122e-04
11                                     1.4224475437109969e-04
12                                     1.5085526724844487e-04
13                                     5.0286191787507939e-05
14                                     4.2309183262996281e-05
15                                    -1.0971385294552421e-05
16                                     5.0129036318331935e-05
17                                    -4.0809941985310916e-05
18                                     9.2210646147692222e-06
19                                     5.6406784836836039e-06
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21                                     3.5442079045519645e-06
22                                    -3.5324157211676880e-06
23                                    -6.9352888862834935e-06
24                                    -5.4288209640253066e-06
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44                                     1.0283853702014705e-04
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51                                    -1.2333590371167115e-03
52                                     1.8245429999990683e-04
53                                    -5.0283604286861425e-04
   &Method [&Type "String"] "SCF"
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              H      3.186897795569    8.156461980899    5.414850162667
              H      0.623149105539    7.552806933688    2.063680470424
              H      2.255704237632    4.405824886248    0.890070974909
              Cu     4.958892066792    4.280495857910    2.576542266667
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$DFT_Energy
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0                                     -1.9670943730024298e+03
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0                                     -1.9670943846185573e+03
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$DFT_Energy
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                                                         0

0                                     -1.9670944564492613e+03
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0                                                        1
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$DFT_Energy
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$SCF_Timings
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$Single_Point_Data
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$SCF_Energy
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                                                         0

0                                     -1.9670944813377002e+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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0                                     -1.9670944144850810e+03
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              H      0.598210232647    7.538993440277    1.963463489497
              H      2.400631371359    4.350661676070    0.921681220764
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0                                     -1.9670944126258310e+03
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                                                         0

0                                                        1
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$DFT_Energy
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0                                     -1.9670951411183701e+03
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$DFT_Energy
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                                                         0

0                                     -1.9670956996861528e+03
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0                                                        1
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$Single_Point_Data
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              H      0.489854206230    7.711067437199    2.200322247928
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0                                     -1.9670963311673386e+03
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                                                         0

0                                                        1
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$DFT_Energy
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0                                     -1.9670978578144579e+03
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              H      2.222933852415    7.924244191378    5.498511762511
              H      0.705158397119    7.106877573495    1.521445166986
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$End
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                                                         0

0                                     -1.9671006034009533e+03
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                                                         0

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$VdW_Correction
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$End
$Single_Point_Data
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              H      0.736760313822    7.075093510143    1.525582758616
              H      2.618862435227    3.668552517065    1.015392789323
              Cu     6.285693182906    6.595713242104    3.710734870454
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$SCF_Energy
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                                                         0

0                                     -1.9671012333949973e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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$VdW_Correction
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$SCF_Nuc_Gradient
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                                                         0

0                                     -1.9671019114562894e+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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                                                         0

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14                                    -2.4299721508083726e-05
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$SCF_Energy
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                                                         0

0                                     -1.9671021077254786e+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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23                                    -8.0939919269472859e-05
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32                                     7.0016925395747202e-05
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51                                     1.5918932602184770e-03
52                                    -1.3118300470083993e-03
53                                     2.2785763575124428e-04
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              H      3.169075161836    4.631901620453    5.896631405573
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              H      0.775820442422    6.924206914643    1.429792118426
              H      2.737259742231    3.527293217714    1.099411995040
              Cu     6.176141493588    7.407333307248    3.820140507126
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                                                         0

0                                     -1.9671024603512305e+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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   &INT_FUNC [&Type "Double"]       1.4869000000000021e-02
   &INT_POT [&Type "Double"]       1.3520600000000238e-01
   &INT_POTIO [&Type "Double"]       5.7970000000073796e-03
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   &SPLITRIJ [&Type "Double"]       1.2356869999999989e+00
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$VdW_Correction
   &GeometryIndex 231
   &vdW [&Type "Double"]      -3.5020128508838760e-02
$End
$Single_Point_Data
   &GeometryIndex 231
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   &Converged [&Type "Boolean"] true
$End
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   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                     -3.0405346277404845e-04
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3                                      1.4269566969309483e-03
4                                      1.9950118059060596e-04
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7                                      6.2702509592361564e-05
8                                     -1.5120457031666062e-03
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10                                    -2.4651125878544086e-03
11                                     1.8285244059792580e-03
12                                     1.9857868991539455e-03
13                                    -1.3879941541672754e-04
14                                     6.4341317251926809e-05
15                                    -5.6721533416912904e-04
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22                                     3.6068325353018474e-05
23                                     2.9620758104991778e-05
24                                    -1.2319161077414877e-04
25                                    -1.2522023881243608e-06
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51                                     2.0805917459213313e-03
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53                                     4.7779317110157633e-04
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$Geometry
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              H     -3.381947654095   -1.008105639779    6.819924568111
              C      1.125916808560    5.349708638478    2.697703733089
              N      2.817356125535    6.127104205713    4.768482802331
              H      3.182881347167    4.611936006319    5.895028769670
              H      1.891588903630    7.397658806003    5.885393327507
              H      0.782461738876    6.912612069414    1.420262637690
              H      2.743732558400    3.533830741780    1.082315005802
              Cu     6.146453485324    7.462255702230    3.801211346079
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$SCF_Energy
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                                                         0

0                                     -1.9671025702921247e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
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$SCF_Timings
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$VdW_Correction
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$Single_Point_Data
   &GeometryIndex 232
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$SCF_Nuc_Gradient
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                                                         0

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4                                      4.1774071972291397e-04
5                                     -2.2261438819733546e-04
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8                                     -1.2739298727465985e-04
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12                                     1.9911755250034283e-03
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53                                     5.9084678573470247e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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              H      1.877868440676    7.369720142572    5.902045939623
              H      0.806608704968    6.892063009529    1.406563167444
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              Cu     6.096633960242    7.544461183404    3.775873629858
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                                                         0

0                                     -1.9671026614397201e+03
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0                                                        1
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$DFT_Energy
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   &SurfaceArea [&Type "Double"]       6.3896317076900004e+02
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   &INT_POT [&Type "Double"]       1.5386800000000100e-01
   &INT_POTIO [&Type "Double"]       5.8729999999842519e-03
   &INT_SUM [&Type "Double"]       1.5370000000003436e-03
   &SPLITRIJ [&Type "Double"]       7.0832299999999848e-01
   &COSX [&Type "Double"]       5.9929380000000005e+00
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$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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0                                                        1
$End
$DFT_Energy
   &GeometryIndex 239
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671027623419075e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831698062591769e+01
   &eCorr [&Type "Double"]      -3.8494793749350853e+00
   &eXC [&Type "Double"]      -9.2681177437526856e+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"]      -1.0087486000000000e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3879706980200001e+02
$End
$SCF_Timings
   &GeometryIndex 239
   &TOTAL [&Type "Double"]       7.5999289999999995e+00
   &PREP [&Type "Double"]       1.3257160000000001e+00
   &FOCK [&Type "Double"]       6.3323179999999990e+00
   &DENS [&Type "Double"]       7.1228999999999765e-02
   &ETOT [&Type "Double"]       4.8080999999998930e-02
   &TRAFO [&Type "Double"]       4.8033999999999466e-02
   &DIIS [&Type "Double"]       5.0448000000000270e-02
   &SOSCF [&Type "Double"]       2.6086800000000077e-01
   &XC [&Type "Double"]       1.2517130000000001e+00
   &FOCKSTART [&Type "Double"]       3.3547999999999245e-02
   &SOLV [&Type "Double"]       5.9922899999999801e-01
   &SOLV_INIT [&Type "Double"]       1.1158699999999988e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       4.0000000005591119e-06
   &INT_BF [&Type "Double"]       7.2470000000004475e-02
   &INT_DENS [&Type "Double"]       7.4270999999997311e-02
   &INT_DENSIO [&Type "Double"]       1.5637503269999997e+03
   &INT_FUNC [&Type "Double"]       6.4799999999940461e-03
   &INT_POT [&Type "Double"]       7.1709999999992835e-02
   &INT_POTIO [&Type "Double"]       2.8460000000136709e-03
   &INT_SUM [&Type "Double"]       9.8300000000017818e-04
   &SPLITRIJ [&Type "Double"]       4.2869399999999880e-01
   &COSX [&Type "Double"]       4.4139129999999991e+00
$End
$VdW_Correction
   &GeometryIndex 239
   &vdW [&Type "Double"]      -3.5042142850560225e-02
$End
$Single_Point_Data
   &GeometryIndex 239
   &FinalEnergy [&Type "Double"]      -1.9671378044847581e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 239
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1583412352104824e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.6706752373833007e-05
1                                     -5.9137374529439553e-06
2                                      7.5825101316925674e-07
3                                     -6.0609032078382473e-05
4                                      1.1607995059265914e-05
5                                      1.6081543290271533e-05
6                                     -1.2619927831682642e-05
7                                     -1.4640985662756244e-05
8                                     -6.9684454648287380e-05
9                                      5.5557049984352835e-05
10                                     1.9330602083785409e-05
11                                    -6.1320359461038967e-06
12                                    -8.5651112695685260e-05
13                                    -1.5545211099487826e-05
14                                     8.2074706603737504e-06
15                                     3.4076210269140658e-05
16                                    -1.0770044336586249e-05
17                                    -5.9299900486294271e-06
18                                    -2.8333780552607536e-07
19                                    -1.8973708815117951e-05
20                                    -1.4673733187688662e-05
21                                    -7.6877764364220291e-06
22                                     6.2586821540681025e-06
23                                    -1.2942100144280373e-05
24                                     3.1556551595009977e-05
25                                    -1.0587638945122911e-05
26                                    -1.1785006312438361e-05
27                                    -5.3740381649732905e-06
28                                    -1.8103616466373120e-05
29                                     5.7731891495892075e-06
30                                     4.8182983599909875e-05
31                                     3.6022228328695173e-06
32                                     7.1852891801987416e-06
33                                    -4.4057960788576413e-02
34                                     5.0679268312166223e-02
35                                     4.6993948802588704e-02
36                                     1.5083732167970774e-05
37                                    -2.2676494371225175e-05
38                                     7.5620543756828231e-06
39                                    -1.7543089254301938e-05
40                                     2.2966025390417237e-05
41                                     2.9291337712736168e-05
42                                    -4.7825935574249132e-06
43                                     1.1703280071897619e-05
44                                     3.6194733024373703e-06
45                                     3.9800413662397893e-05
46                                    -5.2916999867450953e-06
47                                    -1.4784918518234182e-05
48                                     4.3934105468591403e-02
49                                    -5.0681574040720420e-02
50                                    -4.6912181601924979e-02
51                                     7.7442255781885630e-05
52                                     4.9340004991736447e-05
53                                    -2.4313782589163404e-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 240
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.810875974872    3.924192469191    3.521221026209
              C     -3.565745203252    5.075203478906    2.782213982285
              C     -1.240170599510    4.059831576894    3.500294332909
              C     -1.198421584693    1.865219274802    4.969879395858
              C     -3.436840765255    0.722487507839    5.716735745557
              C     -5.750899701262    1.749955659161    4.993295937358
              H     -7.602319292767    4.729194362019    2.949076594353
              H     -7.495661159219    0.850677853636    5.568892883951
              H     -3.615869622898    6.774349932199    1.641100829256
              H      0.590824072030    1.022774883727    5.503215281376
              H     -3.381044005888   -0.980993908132    6.847989207203
              C      1.131138871332    5.346097679383    2.711860413380
              N      2.857861877691    6.070333152188    4.777688122889
              H      3.256980051464    4.534212936610    5.862787726494
              H      1.935970190232    7.300590604039    5.943353165444
              H      0.804319803082    6.952579923920    1.484756492969
              H      2.692578948240    3.540547238730    1.030755444714
              Cu     6.060068057106    7.581567972899    3.729872056117
$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                                     -1.2435631468973263e-01
1                                     -2.0924632367370588e-01
2                                      1.8863114619353549e-01
3                                     -2.1573006290248653e-01
4                                     -1.2657345745367898e-01
5                                     -1.3704802706570796e-01
6                                      1.4380554523093891e-01
7                                      1.4549411111687593e-01
8                                      1.3945409612410664e-01
9                                      1.3786691362306214e-01
10                                     1.4353530156310934e-01
11                                    -1.5214737897063735e-01
12                                    -4.0682530085713431e-01
13                                     2.7863859055295914e-01
14                                     2.7772407387210729e-01
15                                     1.7337148338364228e-01
16                                     7.6552335906782343e-02
17                                     6.6685326804588740e-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                                     -1.3278589160796805e-01
1                                     -1.0521280727043081e-01
2                                     -1.7829626785617236e-01
3                                     -1.0982167949677724e-01
4                                     -1.3304696382076031e-01
5                                     -1.3073694728114305e-01
6                                      1.5145793638361871e-01
7                                      1.5110571059391376e-01
8                                      1.5376583708758051e-01
9                                      1.5178063453557433e-01
10                                     1.5135180619373023e-01
11                                    -2.1799156963372024e-01
12                                    -1.2707422998614604e-02
13                                     1.9795056650555520e-01
14                                     2.0297417041359045e-01
15                                     1.4844642031322175e-01
16                                     1.3968403291662612e-01
17                                     5.7208243502208944e-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"] 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                                      1.4078432966916488e+00
1                                      1.3980877634656386e+00
2                                      9.7224689302875889e-01
3                                      1.3600488412914775e+00
4                                      9.6887386852235191e-01
5                                      1.2997442625523341e+00
6                                      9.2701144453229489e-01
7                                      1.4400755013039290e+00
8                                      9.6895778193315940e-01
9                                      1.3758964191368328e+00
10                                     9.7192767541175873e-01
11                                     9.6721839068168380e-01
12                                     8.7782973497733052e-01
13                                     9.7535840217865188e-01
14                                     9.1412692885400681e-01
15                                     9.0684926857095283e-01
16                                     8.9754689001852361e-01
17                                     6.2813830255892078e-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                                      6.1243563146897317e+00
1                                      6.2092463236737103e+00
2                                      5.8113688538064645e+00
3                                      6.2157300629024919e+00
4                                      6.1265734574536781e+00
5                                      6.1370480270657053e+00
6                                      8.5619445476906142e-01
7                                      8.5450588888312395e-01
8                                      8.6054590387589391e-01
9                                      8.6213308637693764e-01
10                                     8.5646469843689110e-01
11                                     6.1521473789706373e+00
12                                     7.4068253008571352e+00
13                                     7.2136140944704097e-01
14                                     7.2227592612789260e-01
15                                     8.2662851661635783e-01
16                                     9.2344766409321788e-01
17                                     2.8333146731954102e+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                                     -1.2435631468973174e-01
1                                     -2.0924632367371032e-01
2                                      1.8863114619353549e-01
3                                     -2.1573006290249186e-01
4                                     -1.2657345745367810e-01
5                                     -1.3704802706570529e-01
6                                      1.4380554523093858e-01
7                                      1.4549411111687605e-01
8                                      1.3945409612410609e-01
9                                      1.3786691362306236e-01
10                                     1.4353530156310890e-01
11                                    -1.5214737897063735e-01
12                                    -4.0682530085713520e-01
13                                     2.7863859055295903e-01
14                                     2.7772407387210740e-01
15                                     1.7337148338364217e-01
16                                     7.6552335906782121e-02
17                                     6.6685326804589806e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8773416073548947e+00
1                                      3.9427907903685266e+00
2                                      3.5943413718965669e+00
3                                      3.8983786392518232e+00
4                                      3.8930426207362858e+00
5                                      3.8879051059457890e+00
6                                      9.6494444351307784e-01
7                                      9.6397851879340690e-01
8                                      9.7114197997359386e-01
9                                      9.7598319651283316e-01
10                                     9.6516435255783195e-01
11                                     3.7187044317728795e+00
12                                     3.3507628230076794e+00
13                                     9.2872092969573150e-01
14                                     9.2646254478556744e-01
15                                     9.6749069887294969e-01
16                                     9.7075318389733556e-01
17                                     6.7497488769224390e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8773416073547340e+00
1                                      3.9427907903685000e+00
2                                      3.5943413718965953e+00
3                                      3.8983786392518844e+00
4                                      3.8930426207362689e+00
5                                      3.8879051059459835e+00
6                                      9.6494444351304098e-01
7                                      9.6397851879347884e-01
8                                      9.7114197997357998e-01
9                                      9.7598319651282595e-01
10                                     9.6516435255779176e-01
11                                     3.7187044317729550e+00
12                                     3.3507628230075781e+00
13                                     9.2872092969572373e-01
14                                     9.2646254478556056e-01
15                                     9.6749069887297856e-01
16                                     9.7075318389735898e-01
17                                     6.7497488769232916e-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 240
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671027206498347e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 240
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671027206498347e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8831878225051767e+01
   &eCorr [&Type "Double"]      -3.8494918470441823e+00
   &eXC [&Type "Double"]      -9.2681370072095945e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 240
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0088796600000000e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3883729830400000e+02
$End
$SCF_Timings
   &GeometryIndex 240
   &TOTAL [&Type "Double"]       7.1892630000000004e+00
   &PREP [&Type "Double"]       1.4426590000000001e+00
   &FOCK [&Type "Double"]       4.9802109999999997e+00
   &DENS [&Type "Double"]       5.4144999999999222e-02
   &ETOT [&Type "Double"]       3.1692000000001386e-02
   &POP [&Type "Double"]       2.4785989999999991e+00
   &TRAFO [&Type "Double"]       3.6464999999999748e-02
   &DIIS [&Type "Double"]       6.2570999999999710e-02
   &SOSCF [&Type "Double"]       1.9220099999999984e-01
   &XC [&Type "Double"]       1.8574780000000000e+00
   &FOCKSTART [&Type "Double"]       2.1167000000000380e-02
   &SOLV [&Type "Double"]       4.9561900000000003e-01
   &SOLV_INIT [&Type "Double"]       1.5987400000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.0392999999993258e-02
   &INT_DENS [&Type "Double"]       7.1027000000004392e-02
   &INT_DENSIO [&Type "Double"]       9.9234376999999995e+02
   &INT_FUNC [&Type "Double"]       5.1450000000023977e-03
   &INT_POT [&Type "Double"]       7.8137000000004342e-02
   &INT_POTIO [&Type "Double"]       2.3569999999977220e-03
   &INT_SUM [&Type "Double"]       6.9699999999972562e-04
   &SPLITRIJ [&Type "Double"]       3.1879200000000063e-01
   &COSX [&Type "Double"]       3.8092170000000012e+00
$End
$VdW_Correction
   &GeometryIndex 240
   &vdW [&Type "Double"]      -3.5042018501302778e-02
$End
$Single_Point_Data
   &GeometryIndex 240
   &FinalEnergy [&Type "Double"]      -1.9671377626683361e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 240
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.6951667846885146e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7982442913126405e+01
1                                      1.4164708497178220e+01
2                                     -8.8559980018047646e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4747692221928645e+01
1                                     -1.2404292952001681e+01
2                                      1.1882260395611000e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2347506911977604e+00
1                                      1.7604155451765386e+00
2                                      3.0262623938062350e-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 241
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.809766093955    3.923663314357    3.520079388388
              C     -3.564394778654    5.073916705387    2.780623126245
              C     -1.239031524076    4.058301955655    3.499044563348
              C     -1.197740373740    1.864217394740    4.969430738596
              C     -3.436398199004    0.722244655801    5.716733196248
              C     -5.750243227064    1.749951195775    4.992947735452
              H     -7.601041887497    4.728845341418    2.947663867669
              H     -7.495192643191    0.851262631194    5.568895533685
              H     -3.614164745834    6.772657220897    1.638889951908
              H      0.591329128154    1.021579170820    5.503051418131
              H     -3.380956960097   -0.980835656045    6.848608189970
              C      1.132547236244    5.343764977012    2.710110402344
              N      2.859454035838    6.068379986005    4.775651430841
              H      3.258252450806    4.532569441181    5.861307032305
              H      1.937844518861    7.299263479690    5.940878901717
              H      0.806061390278    6.949869975099    1.482423855548
              H      2.673360588009    3.560634313086    1.051407009957
              Cu     6.061975046482    7.578536495940    3.727242295967
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 241
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2437725344762018e-01
1                                     -2.0938606692321748e-01
2                                      1.8746020084655957e-01
3                                     -2.1599689808830469e-01
4                                     -1.2674324244273905e-01
5                                     -1.3739414802196848e-01
6                                      1.4368577151538231e-01
7                                      1.4536481414984870e-01
8                                      1.3929230957941341e-01
9                                      1.3777154981394224e-01
10                                     1.4343731438934171e-01
11                                    -1.5177429810422360e-01
12                                    -4.0766764480992990e-01
13                                     2.7847392976078211e-01
14                                     2.7737392449228149e-01
15                                     1.7261179995449094e-01
16                                     8.1320893466177435e-02
17                                     6.6654704386950314e-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 241
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3293707266748811e-01
1                                     -1.0553598398005093e-01
2                                     -1.7807807653294017e-01
3                                     -1.1010018112689313e-01
4                                     -1.3321188143296947e-01
5                                     -1.3107876539040841e-01
6                                      1.5139839164080671e-01
7                                      1.5104464135018436e-01
8                                      1.5368049097247594e-01
9                                      1.5172545397209303e-01
10                                     1.5130195578039873e-01
11                                    -2.2060585246123221e-01
12                                    -1.2821854149030365e-02
13                                     1.9786309120194656e-01
14                                     2.0278257339499306e-01
15                                     1.4836631265020839e-01
16                                     1.4394392630576403e-01
17                                     5.7226283047181070e-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 241
   &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                                      1.4078831711676840e+00
1                                      1.3981887001148190e+00
2                                      9.7230551794328646e-01
3                                      1.3607211206548282e+00
4                                      9.6892864610230522e-01
5                                      1.3001122766506581e+00
6                                      9.2618332534563885e-01
7                                      1.4398651909948632e+00
8                                      9.6901795295266124e-01
9                                      1.3761831766987114e+00
10                                     9.7194884843160811e-01
11                                     9.6726039196045732e-01
12                                     8.7714154827615975e-01
13                                     9.7571764923108850e-01
14                                     9.1650466921411489e-01
15                                     9.0696172092602401e-01
16                                     8.9805514477432347e-01
17                                     6.2875008218346329e-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                                      6.1243772534476193e+00
1                                      6.2093860669232166e+00
2                                      5.8125397991534351e+00
3                                      6.2159968980883047e+00
4                                      6.1267432424427364e+00
5                                      6.1373941480219667e+00
6                                      8.5631422848461791e-01
7                                      8.5463518585015130e-01
8                                      8.6070769042058637e-01
9                                      8.6222845018605843e-01
10                                     8.5656268561065829e-01
11                                     6.1517742981042245e+00
12                                     7.4076676448099272e+00
13                                     7.2152607023921755e-01
14                                     7.2262607550771862e-01
15                                     8.2738820004550906e-01
16                                     9.1867910653382268e-01
17                                     2.8333452956130515e+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                                     -1.2437725344761930e-01
1                                     -2.0938606692321660e-01
2                                      1.8746020084656490e-01
3                                     -2.1599689808830469e-01
4                                     -1.2674324244273638e-01
5                                     -1.3739414802196670e-01
6                                      1.4368577151538209e-01
7                                      1.4536481414984870e-01
8                                      1.3929230957941363e-01
9                                      1.3777154981394157e-01
10                                     1.4343731438934171e-01
11                                    -1.5177429810422449e-01
12                                    -4.0766764480992723e-01
13                                     2.7847392976078245e-01
14                                     2.7737392449228138e-01
15                                     1.7261179995449094e-01
16                                     8.1320893466177324e-02
17                                     6.6654704386948538e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774117865803159e+00
1                                      3.9427702570623495e+00
2                                      3.5942347109843649e+00
3                                      3.8981247809466470e+00
4                                      3.8931670710171389e+00
5                                      3.8879559785360582e+00
6                                      9.6496214296777261e-01
7                                      9.6400923477288669e-01
8                                      9.7115134954072113e-01
9                                      9.7586018033900490e-01
10                                     9.6517885814574522e-01
11                                     3.7192216576087276e+00
12                                     3.3508344572545639e+00
13                                     9.2878128959920980e-01
14                                     9.2665182781690192e-01
15                                     9.6766466956051023e-01
16                                     9.6978864216615146e-01
17                                     6.7529542575848467e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774117865802848e+00
1                                      3.9427702570624534e+00
2                                      3.5942347109842743e+00
3                                      3.8981247809466142e+00
4                                      3.8931670710173991e+00
5                                      3.8879559785360964e+00
6                                      9.6496214296778049e-01
7                                      9.6400923477287592e-01
8                                      9.7115134954078208e-01
9                                      9.7586018033904010e-01
10                                     9.6517885814580662e-01
11                                     3.7192216576087818e+00
12                                     3.3508344572546118e+00
13                                     9.2878128959920603e-01
14                                     9.2665182781691025e-01
15                                     9.6766466956051167e-01
16                                     9.6978864216617056e-01
17                                     6.7529542575854862e-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 241
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059229544046e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 241
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059229544046e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834510544274906e+01
   &eCorr [&Type "Double"]      -3.8497426222803863e+00
   &eXC [&Type "Double"]      -9.2684253166555294e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 241
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0090295500000000e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3832857610300005e+02
$End
$SCF_Timings
   &GeometryIndex 241
   &TOTAL [&Type "Double"]       1.4935029999999999e+01
   &PREP [&Type "Double"]       1.4196299999999999e+00
   &FOCK [&Type "Double"]       1.3246040999999996e+01
   &DENS [&Type "Double"]       1.2763599999999720e-01
   &ETOT [&Type "Double"]       8.5637000000002850e-02
   &POP [&Type "Double"]       6.0937000000000197e-01
   &TRAFO [&Type "Double"]       9.6518999999999799e-02
   &DIIS [&Type "Double"]       1.6239099999999995e-01
   &SOSCF [&Type "Double"]       4.5409199999999883e-01
   &XC [&Type "Double"]       2.8219129999999986e+00
   &FOCKSTART [&Type "Double"]       2.8556999999999055e-02
   &SOLV [&Type "Double"]       1.0443440000000002e+00
   &SOLV_INIT [&Type "Double"]       1.3487000000000005e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.3986899999998181e-01
   &INT_DENS [&Type "Double"]       1.2969400000000819e-01
   &INT_DENSIO [&Type "Double"]       4.5554275209999996e+03
   &INT_FUNC [&Type "Double"]       1.2307000000009616e-02
   &INT_POT [&Type "Double"]       1.3634900000001604e-01
   &INT_POTIO [&Type "Double"]       5.3870000000002527e-03
   &INT_SUM [&Type "Double"]       3.0729999999956625e-03
   &SPLITRIJ [&Type "Double"]       6.8238199999999893e-01
   &COSX [&Type "Double"]       8.9053709999999988e+00
$End
$VdW_Correction
   &GeometryIndex 241
   &vdW [&Type "Double"]      -3.4956166087255477e-02
$End
$Single_Point_Data
   &GeometryIndex 241
   &FinalEnergy [&Type "Double"]      -1.9671408791204919e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 241
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1601549862043313e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      9.7261081322639340e-06
1                                      9.3453556933413098e-06
2                                      3.9024933688695259e-05
3                                     -9.9840075901415056e-06
4                                      8.8125888882930207e-05
5                                     -1.3376085835423783e-04
6                                      5.8049606133872295e-04
7                                     -2.2096489297703797e-04
8                                     -2.6716438815303382e-04
9                                     -6.4701540105620021e-05
10                                    -6.1659210358509461e-05
11                                     9.8232247731898408e-05
12                                     9.3936528751143594e-05
13                                     1.7426714152771444e-05
14                                     1.1554905053574150e-05
15                                    -5.0030566102056786e-06
16                                     1.8545232102346531e-05
17                                    -2.4657211917776748e-05
18                                     5.3575509966543320e-06
19                                    -1.2133514728732375e-05
20                                    -9.3144730256347743e-06
21                                    -3.8507190291984714e-06
22                                    -4.6120671447726276e-07
23                                    -1.9205645365573011e-05
24                                     2.5240436559159911e-06
25                                    -1.5284215706095467e-05
26                                    -1.7534346207574611e-05
27                                    -2.6408803922237654e-06
28                                     1.1165283675280903e-05
29                                    -3.1527598094412807e-05
30                                     1.3548184904667105e-05
31                                     6.8629039866908992e-06
32                                    -8.7548528394281247e-07
33                                    -4.4430502514952938e-02
34                                     5.0958931131913798e-02
35                                     4.7834549846365794e-02
36                                     1.4403136411574187e-04
37                                    -4.5677928739433195e-04
38                                    -4.5043334466176969e-04
39                                    -2.5380956600370427e-05
40                                     2.1511102027603012e-05
41                                     3.7731448666373038e-05
42                                    -1.0965043264583472e-04
43                                     6.6190476679967350e-05
44                                    -4.7131226423456868e-05
45                                     2.5499086455578061e-04
46                                    -2.5651138856275658e-04
47                                    -2.2040654792577146e-04
48                                     4.3517942337402443e-02
49                                    -5.0191484260805136e-02
50                                    -4.6759197037389975e-02
51                                     2.9160734186912409e-05
52                                     1.7173509580777470e-05
53                                    -3.9885293616754555e-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 242
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.809256156722    3.924996737584    3.521420197982
              C     -3.563449669418    5.074470855729    2.781933294678
              C     -1.238292759080    4.057235481107    3.498516567872
              C     -1.197842602211    1.862735463703    4.968265245087
              C     -3.436962907744    0.721766775883    5.716209824952
              C     -5.750481538033    1.750852295847    4.993670738921
              H     -7.600280121307    4.731453547056    2.949963255537
              H     -7.495671290397    0.853021828794    5.570243799194
              H     -3.612796372104    6.773654590271    1.640834302115
              H      0.590911722308    1.018940983614    5.501290820328
              H     -3.382054534455   -0.981599540346    6.847716076674
              C      1.135348409624    5.339954749800    2.706864714948
              N      2.858450564291    6.069431306636    4.775342855016
              H      3.259499265647    4.534546295633    5.861463952761
              H      1.932953874946    7.298013742755    5.939687791934
              H      0.806858043503    6.946950902143    1.480381637245
              H      2.676149675951    3.555306579961    1.049782924244
              Cu     6.058810356762    7.587090001841    3.731400638832
$End
$SCF_Energy
   &GeometryIndex 242
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059303357713e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 242
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059303357713e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8834060082380887e+01
   &eCorr [&Type "Double"]      -3.8497054124507337e+00
   &eXC [&Type "Double"]      -9.2683765494831619e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 242
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0089017500000000e-01
   &NPoints [&Type "Integer"] 1696
   &SurfaceArea [&Type "Double"]       6.3836687885900005e+02
$End
$SCF_Timings
   &GeometryIndex 242
   &TOTAL [&Type "Double"]       1.0005242000000001e+01
   &PREP [&Type "Double"]       1.3454729999999999e+00
   &FOCK [&Type "Double"]       7.7085559999999997e+00
   &DENS [&Type "Double"]       9.7495000000000331e-02
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   &TRAFO [&Type "Double"]       4.5525000000001370e-02
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   &INT_FUNC [&Type "Double"]       8.4530000000073713e-03
   &INT_POT [&Type "Double"]       8.1641000000011399e-02
   &INT_POTIO [&Type "Double"]       3.7889999999931590e-03
   &INT_SUM [&Type "Double"]       1.1600000000018262e-03
   &SPLITRIJ [&Type "Double"]       5.4508600000000040e-01
   &COSX [&Type "Double"]       5.1598500000000014e+00
$End
$VdW_Correction
   &GeometryIndex 242
   &vdW [&Type "Double"]      -3.4952748654647869e-02
$End
$Single_Point_Data
   &GeometryIndex 242
   &FinalEnergy [&Type "Double"]      -1.9671408830844259e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 242
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                                                         0

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5                                     -5.8151651226578840e-05
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7                                     -9.1969686976462871e-05
8                                     -9.9948872762644489e-05
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10                                    -2.0982849974386349e-05
11                                     6.8531714876024843e-05
12                                     3.4125127649343328e-05
13                                     5.4700684720862232e-06
14                                    -1.0850845691291402e-05
15                                     1.2554073749046165e-06
16                                     9.7264411746274509e-06
17                                    -8.8955742603456989e-06
18                                    -2.2127502119962837e-06
19                                    -1.3181078000225739e-05
20                                    -7.8317098156495087e-06
21                                    -1.7526693712894821e-06
22                                     1.3721733178659453e-06
23                                    -6.0550129832263329e-06
24                                     7.3364185997597394e-06
25                                    -1.2497090429462135e-05
26                                    -4.6898953880611892e-06
27                                     3.2934855906341468e-06
28                                     5.2212204666878437e-06
29                                    -7.9465570412366726e-06
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36                                     1.5456148225584105e-05
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51                                     3.7287225708278128e-05
52                                     2.3244190854738436e-05
53                                    -3.9984398440919136e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
   &GeometryIndex 243
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              C     -3.562128591311    5.074839944153    2.782633895163
              C     -1.237330880799    4.055158778860    3.496329045124
              C     -1.197583305710    1.860020258081    4.965017274697
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              H     -3.382738499299   -0.982819972194    6.845904380471
              C      1.138396024293    5.335431294729    2.702904945890
              N      2.855985030795    6.070981841234    4.775005994873
              H      3.259379997575    4.537312679572    5.862065131856
              H      1.924871276559    7.296977774412    5.937366035840
              H      0.808293884852    6.942284046866    1.476393979553
              H      2.681767177448    3.547758729258    1.051484352651
              Cu     6.053946991485    7.597966252356    3.737862880103
$End
$SCF_Energy
   &GeometryIndex 243
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059347655591e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 243
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671059347655591e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833718581757935e+01
   &eCorr [&Type "Double"]      -3.8496779752540724e+00
   &eXC [&Type "Double"]      -9.2683396557012003e+01
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$Solvation_Details
   &GeometryIndex 243
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0087581900000001e-01
   &NPoints [&Type "Integer"] 1696
   &SurfaceArea [&Type "Double"]       6.3835312711200004e+02
$End
$SCF_Timings
   &GeometryIndex 243
   &TOTAL [&Type "Double"]       1.2062709000000000e+01
   &PREP [&Type "Double"]       1.4209090000000000e+00
   &FOCK [&Type "Double"]       1.0483559000000001e+01
   &DENS [&Type "Double"]       1.0908700000000060e-01
   &ETOT [&Type "Double"]       9.0674999999997841e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       5.3781999999999996e-02
   &DIIS [&Type "Double"]       6.5888000000000169e-02
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   &XC [&Type "Double"]       2.5918969999999986e+00
   &FOCKSTART [&Type "Double"]       2.6664000000000687e-02
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   &SOLV_INIT [&Type "Double"]       1.2249399999999988e-01
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   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1655200000000354e-01
   &INT_DENS [&Type "Double"]       1.0181500000000332e-01
   &INT_DENSIO [&Type "Double"]       2.9245029749999999e+03
   &INT_FUNC [&Type "Double"]       1.0410000000007358e-02
   &INT_POT [&Type "Double"]       8.7367000000011075e-02
   &INT_POTIO [&Type "Double"]       4.0429999999886945e-03
   &INT_SUM [&Type "Double"]       1.6380000000002504e-03
   &SPLITRIJ [&Type "Double"]       5.5689300000000186e-01
   &COSX [&Type "Double"]       5.4661100000000005e+00
$End
$VdW_Correction
   &GeometryIndex 243
   &vdW [&Type "Double"]      -3.4951255475671163e-02
$End
$Single_Point_Data
   &GeometryIndex 243
   &FinalEnergy [&Type "Double"]      -1.9671408860210347e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 243
   &NAtoms [&Type "Integer"] 18
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0                                      8.0874367887968012e-06
1                                     -5.3620467532658237e-06
2                                     -1.5555264607548095e-05
3                                     -3.5335726046847372e-05
4                                     -3.7490815901023632e-05
5                                     -3.2367651315971395e-05
6                                      3.8716903512036726e-05
7                                      2.5853172476989069e-05
8                                      4.8183624539789048e-05
9                                     -1.6456260352462713e-05
10                                     1.4879920421064538e-05
11                                     3.8363581990748751e-06
12                                    -7.5643076705481343e-06
13                                     1.9498011579699936e-06
14                                    -8.9002378472290535e-06
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18                                    -2.2000190377858869e-06
19                                    -1.3785057242765559e-05
20                                    -8.2465851705751381e-06
21                                     7.6578246616690283e-07
22                                    -5.4537805099355357e-06
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24                                     8.3740549570247825e-06
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51                                     3.8533086165452803e-05
52                                     2.6137382672022078e-05
53                                    -3.5527260965867528e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 244
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              H      1.920824136002    7.297914446919    5.935520525102
              H      0.809380354854    6.939138068745    1.473259859792
              H      2.685110583668    3.543580649212    1.054933074212
              Cu     6.051764164148    7.602298811594    3.740520073456
$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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2458771999563822e-01
1                                     -2.0923033438085170e-01
2                                      1.8616721712259920e-01
3                                     -2.1580674010621514e-01
4                                     -1.2663696436488703e-01
5                                     -1.3722650176083917e-01
6                                      1.4367692902395268e-01
7                                      1.4536723829580156e-01
8                                      1.3923022163810139e-01
9                                      1.3783892207952553e-01
10                                     1.4341672785666415e-01
11                                    -1.5183967199607196e-01
12                                    -4.0724349349537636e-01
13                                     2.7850938093665101e-01
14                                     2.7743968261860541e-01
15                                     1.7197698575883469e-01
16                                     8.3008391326230280e-02
17                                     6.6593972944300361e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 244
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                                                         0

0                                                        6
1                                                        6
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5                                                        6
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7                                                        1
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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                                     -1.3295068890623263e-01
1                                     -1.0579578586304272e-01
2                                     -1.7799688026558780e-01
3                                     -1.1018808298707938e-01
4                                     -1.3324267496365216e-01
5                                     -1.3111820195455870e-01
6                                      1.5139423290394438e-01
7                                      1.5104226153059741e-01
8                                      1.5366692131455872e-01
9                                      1.5175999343407220e-01
10                                     1.5128533190429372e-01
11                                    -2.2037518537676970e-01
12                                    -1.3120687713398027e-02
13                                     1.9783701784569818e-01
14                                     2.0266202423123703e-01
15                                     1.4826892888259591e-01
16                                     1.4471144561248639e-01
17                                     5.7216003037095220e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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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                                      1.4076104173048991e+00
1                                      1.3980994669999622e+00
2                                      9.7234353211525193e-01
3                                      1.3610163673513280e+00
4                                      9.6892874265377205e-01
5                                      1.3004651210282583e+00
6                                      9.2578580245260644e-01
7                                      1.4393723506260534e+00
8                                      9.6919774231508860e-01
9                                      1.3762277008053441e+00
10                                     9.7197645328030013e-01
11                                     9.6726199985039396e-01
12                                     8.7745468268943649e-01
13                                     9.7600107965205807e-01
14                                     9.1680415163023776e-01
15                                     9.0694981673900965e-01
16                                     8.9822519586869587e-01
17                                     6.2941193587507693e-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                                      6.1245877199956329e+00
1                                      6.2092303343808535e+00
2                                      5.8138327828774026e+00
3                                      6.2158067401062151e+00
4                                      6.1266369643648853e+00
5                                      6.1372265017608356e+00
6                                      8.5632307097604721e-01
7                                      8.5463276170419844e-01
8                                      8.6076977836189883e-01
9                                      8.6216107792047403e-01
10                                     8.5658327214333552e-01
11                                     6.1518396719960737e+00
12                                     7.4072434934953790e+00
13                                     7.2149061906334966e-01
14                                     7.2256031738139448e-01
15                                     8.2802301424116520e-01
16                                     9.1699160867377005e-01
17                                     2.8334060270556975e+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                                     -1.2458771999563290e-01
1                                     -2.0923033438085348e-01
2                                      1.8616721712259743e-01
3                                     -2.1580674010621514e-01
4                                     -1.2663696436488525e-01
5                                     -1.3722650176083562e-01
6                                      1.4367692902395279e-01
7                                      1.4536723829580156e-01
8                                      1.3923022163810117e-01
9                                      1.3783892207952597e-01
10                                     1.4341672785666448e-01
11                                    -1.5183967199607373e-01
12                                    -4.0724349349537903e-01
13                                     2.7850938093665034e-01
14                                     2.7743968261860552e-01
15                                     1.7197698575883480e-01
16                                     8.3008391326229947e-02
17                                     6.6593972944302493e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774067114503392e+00
1                                      3.9426932080888442e+00
2                                      3.5947191245319994e+00
3                                      3.8978513308514993e+00
4                                      3.8925959277139519e+00
5                                      3.8876462668356666e+00
6                                      9.6496878744326864e-01
7                                      9.6400501454691967e-01
8                                      9.7111562166575172e-01
9                                      9.7580987935667807e-01
10                                     9.6516519836232773e-01
11                                     3.7202155808559869e+00
12                                     3.3519652527905848e+00
13                                     9.2872516084246381e-01
14                                     9.2672359932562298e-01
15                                     9.6790573238125499e-01
16                                     9.6984434699346778e-01
17                                     6.7627919363243905e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774067114501509e+00
1                                      3.9426932080887802e+00
2                                      3.5947191245320127e+00
3                                      3.8978513308514247e+00
4                                      3.8925959277141624e+00
5                                      3.8876462668355876e+00
6                                      9.6496878744321779e-01
7                                      9.6400501454689835e-01
8                                      9.7111562166572463e-01
9                                      9.7580987935667451e-01
10                                     9.6516519836241110e-01
11                                     3.7202155808559532e+00
12                                     3.3519652527906363e+00
13                                     9.2872516084246837e-01
14                                     9.2672359932563231e-01
15                                     9.6790573238126920e-01
16                                     9.6984434699345101e-01
17                                     6.7627919363238220e-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 244
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671059317792003e+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"]      -1.9671059317792003e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8833671373015818e+01
   &eCorr [&Type "Double"]      -3.8496743984255519e+00
   &eXC [&Type "Double"]      -9.2683345771441367e+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"]      -1.0087030100000000e-01
   &NPoints [&Type "Integer"] 1696
   &SurfaceArea [&Type "Double"]       6.3832886299600000e+02
$End
$SCF_Timings
   &GeometryIndex 244
   &TOTAL [&Type "Double"]       7.2225159999999997e+00
   &PREP [&Type "Double"]       1.3433880000000000e+00
   &FOCK [&Type "Double"]       6.0016500000000006e+00
   &DENS [&Type "Double"]       7.4466999999999395e-02
   &ETOT [&Type "Double"]       4.5514000000001165e-02
   &POP [&Type "Double"]       6.0916800000000038e-01
   &TRAFO [&Type "Double"]       4.3238000000000554e-02
   &DIIS [&Type "Double"]       5.1112999999999964e-02
   &SOSCF [&Type "Double"]       2.5040299999999904e-01
   &XC [&Type "Double"]       1.1884870000000003e+00
   &FOCKSTART [&Type "Double"]       2.3773999999999740e-02
   &SOLV [&Type "Double"]       5.8342199999999922e-01
   &SOLV_INIT [&Type "Double"]       1.1631999999999998e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       6.7714000000000940e-02
   &INT_DENS [&Type "Double"]       6.7016999999994553e-02
   &INT_DENSIO [&Type "Double"]       1.5133265099999996e+03
   &INT_FUNC [&Type "Double"]       6.3960000000018447e-03
   &INT_POT [&Type "Double"]       6.0696000000004524e-02
   &INT_POTIO [&Type "Double"]       2.7719999999913369e-03
   &INT_SUM [&Type "Double"]       9.7200000000041697e-04
   &SPLITRIJ [&Type "Double"]       4.5090199999999991e-01
   &COSX [&Type "Double"]       4.1355449999999996e+00
$End
$VdW_Correction
   &GeometryIndex 244
   &vdW [&Type "Double"]      -3.4951575346381061e-02
$End
$Single_Point_Data
   &GeometryIndex 244
   &FinalEnergy [&Type "Double"]      -1.9671408833545468e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 244
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7028401231322197e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7970499260989897e+01
1                                      1.4234307909440409e+01
2                                     -8.6748486301560823e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4725686382388439e+01
1                                     -1.2474366852252345e+01
2                                      1.1587267479904750e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2448128786014578e+00
1                                      1.7599410571880636e+00
2                                      2.9124188497486680e-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 245
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.806817338405    3.928576717003    3.524894418504
              C     -3.560151497658    5.073954460501    2.781623645574
              C     -1.235767668393    4.052452684852    3.493813642723
              C     -1.196681639704    1.857304881488    4.962470076365
              C     -3.436611143534    0.720024168800    5.714025204533
              C     -5.749500749069    1.753566350145    4.996006175770
              H     -7.597287930031    4.738627382184    2.956803557384
              H     -7.495250448706    0.858492754461    5.575167197593
              H     -3.608541088045    6.773687203828    1.641225963850
              H      0.591498033456    1.010500510606    5.492735356282
              H     -3.382803237217   -0.983883026071    6.844785148175
              C      1.140757461682    5.331267400779    2.699819440067
              N      2.856048236819    6.070323891344    4.772775019696
              H      3.259651990278    4.537894834886    5.861502650347
              H      1.922700286579    7.296580104428    5.933061592880
              H      0.811127741522    6.936415966665    1.470944578794
              H      2.665841249007    3.563773229553    1.075431870916
              Cu     6.053681702980    7.599263082559    3.737903098869
$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                                     -1.2460077110256496e-01
1                                     -2.0937073232222669e-01
2                                      1.8512401626562358e-01
3                                     -2.1607521348154979e-01
4                                     -1.2681295465622355e-01
5                                     -1.3755831149192232e-01
6                                      1.4355796074502569e-01
7                                      1.4524584637023730e-01
8                                      1.3906582882601282e-01
9                                      1.3772262947699687e-01
10                                     1.4331356389853900e-01
11                                    -1.5141781913337216e-01
12                                    -4.0807940371230877e-01
13                                     2.7834345435132879e-01
14                                     2.7709732480919413e-01
15                                     1.7118539299676316e-01
16                                     8.7632888829419664e-02
17                                     6.6562629933074646e-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                                     -1.3310079451627210e-01
1                                     -1.0609166881336307e-01
2                                     -1.7771516139500854e-01
3                                     -1.1045334614142455e-01
4                                     -1.3341080396861926e-01
5                                     -1.3145613638476572e-01
6                                      1.5133605536745587e-01
7                                      1.5098418838531391e-01
8                                      1.5358140858702052e-01
9                                      1.5170614818103145e-01
10                                     1.5123742309314414e-01
11                                    -2.2287324774286787e-01
12                                    -1.3199789363667946e-02
13                                     1.9775276713863865e-01
14                                     2.0247572610612541e-01
15                                     1.4819850672019030e-01
16                                     1.4870027441011668e-01
17                                     5.7232845033669122e-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"] 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                                      1.4076148330053875e+00
1                                      1.3981544989127761e+00
2                                      9.7240183020797233e-01
3                                      1.3615958786784703e+00
4                                      9.6900376138663202e-01
5                                      1.3007644129503477e+00
6                                      9.2498096375826544e-01
7                                      1.4390628362171443e+00
8                                      9.6929351618032000e-01
9                                      1.3765189093402004e+00
10                                     9.7202494903411729e-01
11                                     9.6730707816372108e-01
12                                     8.7675353694561975e-01
13                                     9.7635858422469712e-01
14                                     9.1913795598054948e-01
15                                     9.0706265556614085e-01
16                                     8.9873409483105093e-01
17                                     6.3002162547767093e-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                                      6.1246007711025596e+00
1                                      6.2093707323222276e+00
2                                      5.8148759837343729e+00
3                                      6.2160752134815507e+00
4                                      6.1268129546562262e+00
5                                      6.1375583114919214e+00
6                                      8.5644203925497431e-01
7                                      8.5475415362976270e-01
8                                      8.6093417117398696e-01
9                                      8.6227737052300291e-01
10                                     8.5668643610146089e-01
11                                     6.1514178191333730e+00
12                                     7.4080794037123123e+00
13                                     7.2165654564867143e-01
14                                     7.2290267519080609e-01
15                                     8.2881460700323650e-01
16                                     9.1236711117058034e-01
17                                     2.8334373700669243e+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                                     -1.2460077110255963e-01
1                                     -2.0937073232222758e-01
2                                      1.8512401626562713e-01
3                                     -2.1607521348155068e-01
4                                     -1.2681295465622622e-01
5                                     -1.3755831149192144e-01
6                                      1.4355796074502569e-01
7                                      1.4524584637023730e-01
8                                      1.3906582882601304e-01
9                                      1.3772262947699709e-01
10                                     1.4331356389853911e-01
11                                    -1.5141781913337304e-01
12                                    -4.0807940371231233e-01
13                                     2.7834345435132857e-01
14                                     2.7709732480919391e-01
15                                     1.7118539299676350e-01
16                                     8.7632888829419664e-02
17                                     6.6562629933075712e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8773819856887002e+00
1                                      3.9426122080914459e+00
2                                      3.5944707260952153e+00
3                                      3.8974354094393249e+00
4                                      3.8926439800070218e+00
5                                      3.8876938774565755e+00
6                                      9.6498480654695140e-01
7                                      9.6403007322191203e-01
8                                      9.7111363916895110e-01
9                                      9.7569920239421881e-01
10                                     9.6517953639742804e-01
11                                     3.7206827543694105e+00
12                                     3.3520175583720011e+00
13                                     9.2878870761314380e-01
14                                     9.2690989950235325e-01
15                                     9.6808414691332223e-01
16                                     9.6887260904015593e-01
17                                     6.7660765177804905e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8773819856887695e+00
1                                      3.9426122080913029e+00
2                                      3.5944707260952340e+00
3                                      3.8974354094394279e+00
4                                      3.8926439800071746e+00
5                                      3.8876938774566447e+00
6                                      9.6498480654700380e-01
7                                      9.6403007322193657e-01
8                                      9.7111363916893123e-01
9                                      9.7569920239425023e-01
10                                     9.6517953639745568e-01
11                                     3.7206827543695313e+00
12                                     3.3520175583720224e+00
13                                     9.2878870761314025e-01
14                                     9.2690989950235370e-01
15                                     9.6808414691332922e-01
16                                     9.6887260904018058e-01
17                                     6.7660765177804905e-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 245
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671091452844300e+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"]      -1.9671091452844300e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8836463237717680e+01
   &eCorr [&Type "Double"]      -3.8499288676670824e+00
   &eXC [&Type "Double"]      -9.2686392105384769e+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"]      -1.0088723400000001e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3781325674000004e+02
$End
$SCF_Timings
   &GeometryIndex 245
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$Geometry
   &GeometryIndex 251
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.797829142891    3.955777645636    3.562344285010
              C     -3.548070432530    5.085120569224    2.802834503324
              C     -1.227047197270    4.030988258716    3.475815855429
              C     -1.193066683082    1.820388332168    4.920841828143
              C     -3.435515060585    0.698716949605    5.688353134230
              C     -5.745638224631    1.764895681997    5.009805414390
              H     -7.586413436647    4.789789400993    3.023710859230
              H     -7.493830396290    0.881986721341    5.600234337247
              H     -3.592288035799    6.796193996917    1.679300471902
              H      0.594685613388    0.952688084714    5.418587228612
              H     -3.386478145747   -1.018097038321    6.799658081019
              C      1.158502317651    5.295808689838    2.679028040634
              N      2.823514546035    6.108889558293    4.769133824996
              H      3.213764581128    4.607214264364    5.905104177287
              H      1.852740970514    7.354977625935    5.876034533435
              H      0.839792352603    6.866124583303    1.402538221814
              H      2.725292130236    3.483592768640    1.146189394003
              Cu     6.029778205477    7.643766504648    3.775474447615
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 251
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2540250136966336e-01
1                                     -2.0866249456363928e-01
2                                      1.8285883936045089e-01
3                                     -2.1514861548393505e-01
4                                     -1.2648099610747110e-01
5                                     -1.3657456300681670e-01
6                                      1.4360502362021754e-01
7                                      1.4534244377867500e-01
8                                      1.3914625262924485e-01
9                                      1.3880266253941298e-01
10                                     1.4333709492051461e-01
11                                    -1.5478468302806103e-01
12                                    -4.0702680377250999e-01
13                                     2.7855504407308829e-01
14                                     2.7713452540820060e-01
15                                     1.7083908085609401e-01
16                                     8.9637107454342724e-02
17                                     6.6482258269197558e-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 251
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3311635482974360e-01
1                                     -1.0630572780543002e-01
2                                     -1.7798092022682077e-01
3                                     -1.1037623883876879e-01
4                                     -1.3331695596017834e-01
5                                     -1.3134670487519085e-01
6                                      1.5132534672596309e-01
7                                      1.5100427616716827e-01
8                                      1.5357843764130097e-01
9                                      1.5201250583590342e-01
10                                     1.5122823982499400e-01
11                                    -2.2268957569422909e-01
12                                    -1.3827518604355937e-02
13                                     1.9800428607766007e-01
14                                     2.0223054507252802e-01
15                                     1.4795185254341925e-01
16                                     1.4953450996241524e-01
17                                     5.7208999698353935e-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 251
   &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                                      1.4064251374524657e+00
1                                      1.3986018731584691e+00
2                                      9.7234377638417713e-01
3                                      1.3613971270764436e+00
4                                      9.6946659483064446e-01
5                                      1.3019117459768430e+00
6                                      9.2172364404001961e-01
7                                      1.4378586724770144e+00
8                                      9.6965546891854248e-01
9                                      1.3757571788006153e+00
10                                     9.7218037974633631e-01
11                                     9.6723299419329523e-01
12                                     8.7661022778986031e-01
13                                     9.7621393690282821e-01
14                                     9.2277300889678715e-01
15                                     9.0714304607631291e-01
16                                     8.9906282917263547e-01
17                                     6.3049862221302677e-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                                      6.1254025013696607e+00
1                                      6.2086624945636339e+00
2                                      5.8171411606395482e+00
3                                      6.2151486154839368e+00
4                                      6.1264809961074711e+00
5                                      6.1365745630068096e+00
6                                      8.5639497637978301e-01
7                                      8.5465755622132455e-01
8                                      8.6085374737075515e-01
9                                      8.6119733746058691e-01
10                                     8.5666290507948584e-01
11                                     6.1547846830280584e+00
12                                     7.4070268037725100e+00
13                                     7.2144495592691138e-01
14                                     7.2286547459179951e-01
15                                     8.2916091914390555e-01
16                                     9.1036289254565728e-01
17                                     2.8335177417308032e+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                                     -1.2540250136966069e-01
1                                     -2.0866249456363395e-01
2                                      1.8285883936045177e-01
3                                     -2.1514861548393682e-01
4                                     -1.2648099610747110e-01
5                                     -1.3657456300680959e-01
6                                      1.4360502362021699e-01
7                                      1.4534244377867545e-01
8                                      1.3914625262924485e-01
9                                      1.3880266253941309e-01
10                                     1.4333709492051416e-01
11                                    -1.5478468302805837e-01
12                                    -4.0702680377250999e-01
13                                     2.7855504407308862e-01
14                                     2.7713452540820049e-01
15                                     1.7083908085609445e-01
16                                     8.9637107454342724e-02
17                                     6.6482258269196848e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8776435218772800e+00
1                                      3.9430809971180940e+00
2                                      3.5922927544423660e+00
3                                      3.8988855339810051e+00
4                                      3.8898861334585613e+00
5                                      3.8865160149339104e+00
6                                      9.6500078386059118e-01
7                                      9.6398679713609436e-01
8                                      9.7093330169393643e-01
9                                      9.7515768470775122e-01
10                                     9.6514459204978353e-01
11                                     3.7243845501387707e+00
12                                     3.3530293391553361e+00
13                                     9.2860470307137111e-01
14                                     9.2699241289658119e-01
15                                     9.6818909777435103e-01
16                                     9.6929739478522658e-01
17                                     6.7822228493345449e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8776435218773759e+00
1                                      3.9430809971179226e+00
2                                      3.5922927544423953e+00
3                                      3.8988855339808621e+00
4                                      3.8898861334585062e+00
5                                      3.8865160149339637e+00
6                                      9.6500078386062627e-01
7                                      9.6398679713608615e-01
8                                      9.7093330169390646e-01
9                                      9.7515768470775421e-01
10                                     9.6514459204981473e-01
11                                     3.7243845501387591e+00
12                                     3.3530293391553556e+00
13                                     9.2860470307136933e-01
14                                     9.2699241289658851e-01
15                                     9.6818909777434004e-01
16                                     9.6929739478522270e-01
17                                     6.7822228493334791e-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 251
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671091995677036e+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"]      -1.9671091995677036e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8835394607241412e+01
   &eCorr [&Type "Double"]      -3.8498377869714373e+00
   &eXC [&Type "Double"]      -9.2685232394212846e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 251
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0075886400000000e-01
   &NPoints [&Type "Integer"] 1697
   &SurfaceArea [&Type "Double"]       6.3788208813400001e+02
$End
$SCF_Timings
   &GeometryIndex 251
   &TOTAL [&Type "Double"]       7.0668070000000007e+00
   &PREP [&Type "Double"]       1.5627260000000001e+00
   &FOCK [&Type "Double"]       5.4756770000000028e+00
   &DENS [&Type "Double"]       4.8834000000000266e-02
   &ETOT [&Type "Double"]       4.5623699999999978e-01
   &POP [&Type "Double"]       6.3536099999999962e-01
   &TRAFO [&Type "Double"]       4.0680000000000049e-02
   &DIIS [&Type "Double"]       5.1679000000000030e-02
   &SOSCF [&Type "Double"]       1.8419700000000105e-01
   &XC [&Type "Double"]       8.0913100000000204e-01
   &FOCKSTART [&Type "Double"]       2.0462000000001090e-02
   &SOLV [&Type "Double"]       4.7131199999999884e-01
   &SOLV_INIT [&Type "Double"]       1.4584100000000011e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.7158999999995075e-02
   &INT_DENS [&Type "Double"]       5.6278000000011374e-02
   &INT_DENSIO [&Type "Double"]       1.1079740769999996e+03
   &INT_FUNC [&Type "Double"]       5.2239999999996733e-03
   &INT_POT [&Type "Double"]       6.3750000000001972e-02
   &INT_POTIO [&Type "Double"]       2.1779999999997912e-03
   &INT_SUM [&Type "Double"]       6.1500000000025423e-04
   &SPLITRIJ [&Type "Double"]       1.1087239999999998e+00
   &COSX [&Type "Double"]       3.5696569999999994e+00
$End
$VdW_Correction
   &GeometryIndex 251
   &vdW [&Type "Double"]      -3.4835792771292930e-02
$End
$Single_Point_Data
   &GeometryIndex 251
   &FinalEnergy [&Type "Double"]      -1.9671440353604748e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 251
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7021390411085990e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7893615074335639e+01
1                                      1.4392420659167493e+01
2                                     -7.6391825564903137e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4659399683599261e+01
1                                     -1.2613896359597465e+01
2                                      1.0512083561804970e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2342153907363773e+00
1                                      1.7785242995700283e+00
2                                      2.8729010053146564e-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 252
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.796671746165    3.955238559634    3.561214192376
              C     -3.546664392137    5.083810346151    2.801294290970
              C     -1.225873268088    4.029409284050    3.474655201552
              C     -1.192379484926    1.819324503766    4.920480690459
              C     -3.435074807407    0.698425539202    5.688399336212
              C     -5.744963206158    1.764868604696    5.009467692873
              H     -7.585072401976    4.789450169807    3.022280431211
              H     -7.493349767399    0.882558950977    5.600217235387
              H     -3.590505254084    6.794487165366    1.677141422194
              H      0.595181709824    0.951409796494    5.418538611551
              H     -3.386415909593   -1.017997326757    6.800325193089
              C      1.159954757689    5.293415131476    2.677408167053
              N      2.825147937028    6.106884557143    4.767218648665
              H      3.215067445906    4.605534013915    5.903731847845
              H      1.854650137724    7.353587186051    5.873669378895
              H      0.841590361891    6.863339664343    1.400350622490
              H      2.705522295871    3.504381836895    1.165593902424
              Cu     6.031749553561    7.640694614803    3.773001773076
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 252
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2539897761459162e-01
1                                     -2.0878049297760803e-01
2                                      1.8176026003923873e-01
3                                     -2.1536404423636490e-01
4                                     -1.2667727092998682e-01
5                                     -1.3686351376223449e-01
6                                      1.4349411873143758e-01
7                                      1.4522735576765977e-01
8                                      1.3899998272974456e-01
9                                      1.3873788899521800e-01
10                                     1.4325274529329346e-01
11                                    -1.5421714781998297e-01
12                                    -4.0788370191625134e-01
13                                     2.7839059279835277e-01
14                                     2.7681835370246277e-01
15                                     1.7001457943526721e-01
16                                     9.3989070685072784e-02
17                                     6.6450020107957641e-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 252
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3324179250842061e-01
1                                     -1.0659723341807670e-01
2                                     -1.7769670413337657e-01
3                                     -1.1059868661880667e-01
4                                     -1.3347648233064735e-01
5                                     -1.3163778162974271e-01
6                                      1.5127099957729750e-01
7                                      1.5095206597305710e-01
8                                      1.5350265096832993e-01
9                                      1.5196906591511972e-01
10                                     1.5118590892915162e-01
11                                    -2.2497887844224529e-01
12                                    -1.3905273721070088e-02
13                                     1.9792595896432985e-01
14                                     2.0206157867968566e-01
15                                     1.4789250363103656e-01
16                                     1.5312865461086400e-01
17                                     5.7224344555384121e-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 252
   &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                                      1.4064715092525595e+00
1                                      1.3986556994779893e+00
2                                      9.7239923943460238e-01
3                                      1.3619188881968396e+00
4                                      9.6953890678842236e-01
5                                      1.3022658167909638e+00
6                                      9.2090169201070915e-01
7                                      1.4376496561650278e+00
8                                      9.6969705352796742e-01
9                                      1.3760294727653968e+00
10                                     9.7219767834266435e-01
11                                     9.6727772173576565e-01
12                                     8.7585281908590173e-01
13                                     9.7657156435086090e-01
14                                     9.2507468730904030e-01
15                                     9.0725652428709280e-01
16                                     8.9956154326171189e-01
17                                     6.3108495462158609e-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                                      6.1253989776145970e+00
1                                      6.2087804929776054e+00
2                                      5.8182397399607613e+00
3                                      6.2153640442363685e+00
4                                      6.1266772709299859e+00
5                                      6.1368635137622389e+00
6                                      8.5650588126856253e-01
7                                      8.5477264423234067e-01
8                                      8.6100001727025499e-01
9                                      8.6126211100478200e-01
10                                     8.5674725470670632e-01
11                                     6.1542171478199768e+00
12                                     7.4078837019162451e+00
13                                     7.2160940720164746e-01
14                                     7.2318164629753723e-01
15                                     8.2998542056473257e-01
16                                     9.0601092931492777e-01
17                                     2.8335499798920427e+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                                     -1.2539897761459695e-01
1                                     -2.0878049297760537e-01
2                                      1.8176026003923873e-01
3                                     -2.1536404423636846e-01
4                                     -1.2667727092998593e-01
5                                     -1.3686351376223893e-01
6                                      1.4349411873143747e-01
7                                      1.4522735576765933e-01
8                                      1.3899998272974501e-01
9                                      1.3873788899521800e-01
10                                     1.4325274529329368e-01
11                                    -1.5421714781997675e-01
12                                    -4.0788370191624512e-01
13                                     2.7839059279835254e-01
14                                     2.7681835370246277e-01
15                                     1.7001457943526743e-01
16                                     9.3989070685072229e-02
17                                     6.6450020107957286e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8776702637105460e+00
1                                      3.9429759003599107e+00
2                                      3.5920026842857951e+00
3                                      3.8986491978883731e+00
4                                      3.8900100542966669e+00
5                                      3.8865787321843719e+00
6                                      9.6501495931134640e-01
7                                      9.6401455838219741e-01
8                                      9.7092781555887264e-01
9                                      9.7500708344823228e-01
10                                     9.6515777026971372e-01
11                                     3.7248961116285875e+00
12                                     3.3529869361886782e+00
13                                     9.2867474539548533e-01
14                                     9.2716543245747030e-01
15                                     9.6839732492215780e-01
16                                     9.6834622576893370e-01
17                                     6.7854810648908170e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8776702637104261e+00
1                                      3.9429759003599623e+00
2                                      3.5920026842856441e+00
3                                      3.8986491978883233e+00
4                                      3.8900100542966385e+00
5                                      3.8865787321842884e+00
6                                      9.6501495931134151e-01
7                                      9.6401455838218308e-01
8                                      9.7092781555888941e-01
9                                      9.7500708344819587e-01
10                                     9.6515777026966854e-01
11                                     3.7248961116285724e+00
12                                     3.3529869361886373e+00
13                                     9.2867474539549077e-01
14                                     9.2716543245746341e-01
15                                     9.6839732492215325e-01
16                                     9.6834622576895180e-01
17                                     6.7854810648905328e-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 252
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123417249005e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 252
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671123417249005e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838478662273559e+01
   &eCorr [&Type "Double"]      -3.8500979586384556e+00
   &eXC [&Type "Double"]      -9.2688576620912016e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 252
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0077352500000000e-01
   &NPoints [&Type "Integer"] 1697
   &SurfaceArea [&Type "Double"]       6.3736105120000002e+02
$End
$SCF_Timings
   &GeometryIndex 252
   &TOTAL [&Type "Double"]       1.1175922000000000e+01
   &PREP [&Type "Double"]       1.3392809999999999e+00
   &FOCK [&Type "Double"]       9.4905329999999974e+00
   &DENS [&Type "Double"]       1.2490699999999855e-01
   &ETOT [&Type "Double"]       7.8717000000001036e-02
   &POP [&Type "Double"]       6.1959900000000090e-01
   &TRAFO [&Type "Double"]       8.2933000000000145e-02
   &DIIS [&Type "Double"]       1.5278599999999987e-01
   &SOSCF [&Type "Double"]       4.0318099999999957e-01
   &XC [&Type "Double"]       2.0745090000000008e+00
   &FOCKSTART [&Type "Double"]       3.1358999999999249e-02
   &SOLV [&Type "Double"]       9.6362500000000217e-01
   &SOLV_INIT [&Type "Double"]       1.0540100000000008e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.0968100000000014e-01
   &INT_DENS [&Type "Double"]       1.0635000000001371e-01
   &INT_DENSIO [&Type "Double"]       3.2702718279999999e+03
   &INT_FUNC [&Type "Double"]       1.0175000000002044e-02
   &INT_POT [&Type "Double"]       9.6840999999999511e-02
   &INT_POTIO [&Type "Double"]       6.4599999999876978e-03
   &INT_SUM [&Type "Double"]       1.5079999999985105e-03
   &SPLITRIJ [&Type "Double"]       6.7076800000000025e-01
   &COSX [&Type "Double"]       6.0555789999999998e+00
$End
$VdW_Correction
   &GeometryIndex 252
   &vdW [&Type "Double"]      -3.4683153720457563e-02
$End
$Single_Point_Data
   &GeometryIndex 252
   &FinalEnergy [&Type "Double"]      -1.9671470248786209e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 252
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1451960450646750e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.7645624516633826e-05
1                                      1.1710352743307499e-05
2                                      2.5167832403568679e-05
3                                      3.6112348780795785e-05
4                                      6.4069509484601479e-05
5                                     -1.2182961340956322e-04
6                                      4.4837177462622930e-04
7                                     -1.8663412961891741e-04
8                                     -2.2576655102244899e-04
9                                      1.0918488979179744e-05
10                                    -1.2833296267034089e-05
11                                     8.4330378576539015e-05
12                                     5.7763160605627575e-05
13                                     1.1369936779010489e-05
14                                     1.8156852125117179e-05
15                                    -6.2459679394290127e-06
16                                     1.2100505851967108e-05
17                                    -1.9770839557622718e-05
18                                     1.4367844636899206e-05
19                                    -1.1745805941784193e-06
20                                    -1.5918437028700222e-05
21                                     1.0318406852801224e-06
22                                    -5.5774732760169597e-06
23                                    -1.7570500977171486e-05
24                                    -1.0194777515858681e-05
25                                    -1.6086296274084782e-05
26                                    -2.4326518766267516e-05
27                                    -2.5044645780793694e-05
28                                    -1.5417267419786014e-05
29                                    -1.0151902182966725e-05
30                                     8.3440985106692418e-06
31                                     4.7952018425158295e-06
32                                    -2.6704937718064013e-06
33                                    -4.5037552222037293e-02
34                                     5.1897882141805601e-02
35                                     4.4144017332033311e-02
36                                     1.0020095461375821e-04
37                                    -4.2818115691132836e-04
38                                    -4.0586744290413461e-04
39                                     1.7707046469694193e-05
40                                    -8.4634564267298972e-07
41                                    -4.1144558762594798e-06
42                                    -1.1713725930694434e-04
43                                     4.5829843492467927e-05
44                                    -4.1325385431642103e-05
45                                     1.8964198537116614e-04
46                                    -2.4158658133546112e-04
47                                    -1.6606597148977482e-04
48                                     4.4284132585775918e-02
49                                    -5.1138649545090377e-02
50                                    -4.3211197949669863e-02
51                                     9.9369007157107782e-06
52                                    -7.7131496217867608e-07
53                                    -5.0965877299638112e-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 253
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.796167394956    3.956684879057    3.563188052149
              C     -3.545657488502    5.084628287270    2.803615906161
              C     -1.225131918196    4.028163253390    3.474713847951
              C     -1.192695899195    1.816991045378    4.918839077418
              C     -3.435845635305    0.696906474463    5.686923091295
              C     -5.745321238196    1.765230763410    5.009797410126
              H     -7.584286002502    4.792439675427    3.025630427684
              H     -7.494014356793    0.883672906434    5.600789209641
              H     -3.588866886508    6.796290804174    1.680942411482
              H      0.594579579431    0.947678736737    5.415692870717
              H     -3.387818636362   -1.020288540396    6.797711628662
              C      1.162662324578    5.289442924069    2.675041689560
              N      2.823968332414    6.109613912870    4.766852589547
              H      3.214167909361    4.610866663877    5.906684873802
              H      1.850509541742    7.356790282900    5.869928986171
              H      0.842966022154    6.859072243711    1.397476204109
              H      2.708857108609    3.498496456105    1.166136804008
              Cu     6.029988599785    7.646141829135    3.775023557840
$End
$SCF_Energy
   &GeometryIndex 253
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123536198334e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 253
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671123536198334e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8838014708788421e+01
   &eCorr [&Type "Double"]      -3.8500580142875651e+00
   &eXC [&Type "Double"]      -9.2688072723075990e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 253
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0075896300000001e-01
   &NPoints [&Type "Integer"] 1699
   &SurfaceArea [&Type "Double"]       6.3746704342999999e+02
$End
$SCF_Timings
   &GeometryIndex 253
   &TOTAL [&Type "Double"]       1.5887767999999999e+01
   &PREP [&Type "Double"]       1.4465770000000000e+00
   &FOCK [&Type "Double"]       1.0368832999999999e+01
   &DENS [&Type "Double"]       7.2939999999999117e-02
   &ETOT [&Type "Double"]       3.7120300000000039e-01
   &TRAFO [&Type "Double"]       4.1136000000001616e-02
   &DIIS [&Type "Double"]       5.9047000000000072e-02
   &SOSCF [&Type "Double"]       2.4589900000000187e-01
   &XC [&Type "Double"]       6.8875430000000009e+00
   &FOCKSTART [&Type "Double"]       2.4926000000000448e-02
   &SOLV [&Type "Double"]       5.9536899999999982e-01
   &SOLV_INIT [&Type "Double"]       1.3556900000000005e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       6.4220999999995865e-02
   &INT_DENS [&Type "Double"]       6.4116000000008722e-02
   &INT_DENSIO [&Type "Double"]       2.1680078879999996e+03
   &INT_FUNC [&Type "Double"]       6.2249999999961503e-03
   &INT_POT [&Type "Double"]       5.6193999999997857e-02
   &INT_POTIO [&Type "Double"]       3.0320000000063629e-03
   &INT_SUM [&Type "Double"]       1.9249999999999545e-03
   &SPLITRIJ [&Type "Double"]       4.3878399999999895e-01
   &COSX [&Type "Double"]       6.7060219999999982e+00
$End
$VdW_Correction
   &GeometryIndex 253
   &vdW [&Type "Double"]      -3.4679328091758610e-02
$End
$Single_Point_Data
   &GeometryIndex 253
   &FinalEnergy [&Type "Double"]      -1.9671470329479250e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 253
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1414226815746668e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.2853743934023061e-06
1                                     -3.4234819583621061e-05
2                                     -1.6306125612820712e-05
3                                     -4.8811755625992716e-06
4                                      3.2405235532996819e-05
5                                     -6.6983689028232859e-05
6                                      2.3355844852540749e-04
7                                     -7.1560601437637499e-05
8                                     -6.4798133095223521e-05
9                                     -1.0057309697095499e-05
10                                     1.4763310416170952e-05
11                                     5.5449700025855761e-05
12                                     2.1280057106381594e-05
13                                     9.3982510811175743e-07
14                                    -9.0203405074892754e-06
15                                    -4.9232885117566337e-06
16                                     1.1637375923831042e-05
17                                    -1.0593135937213334e-05
18                                     1.6681950489532511e-06
19                                    -4.9607157016156006e-06
20                                    -1.4000111788542265e-05
21                                    -3.2936172803099532e-07
22                                    -1.6922447226237948e-06
23                                    -5.7302600590277124e-06
24                                    -8.7749404039370350e-07
25                                    -1.2353439168809685e-05
26                                    -7.1346223680905793e-06
27                                    -1.5271416172646702e-05
28                                    -2.0706023147883730e-05
29                                     7.3694446921414444e-06
30                                     2.9635739952375153e-06
31                                     1.8646791984675091e-06
32                                     1.3832974471525851e-06
33                                    -4.4666374544640536e-02
34                                     5.1582422395227576e-02
35                                     4.3642967452199484e-02
36                                     1.1348688527121657e-05
37                                    -1.7444291475803887e-04
38                                    -1.4837267071697699e-04
39                                     1.5101683375434044e-05
40                                     3.4013877176242965e-05
41                                     3.5356781315345001e-06
42                                    -3.7547047876014485e-05
43                                     1.8287736696794710e-05
44                                     1.1969632151002382e-05
45                                     1.0804031073762178e-04
46                                    -9.7132936039101594e-05
47                                    -1.0515849911451041e-04
48                                     4.4329786174042887e-02
49                                    -5.1285775834323206e-02
50                                    -4.3271145720860868e-02
51                                     1.7799515041924349e-05
52                                     6.5250344564956090e-06
53                                    -3.4320691579618317e-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 254
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.795149529837    3.959333037395    3.566780863229
              C     -3.544271688860    5.085484956871    2.805616805141
              C     -1.224153669753    4.026019329878    3.473037049700
              C     -1.192496442466    1.813560805513    4.915061044784
              C     -3.435953210891    0.695030531325    5.684714364410
              C     -5.745040547799    1.766256533207    5.011015483225
              H     -7.582986786414    4.797399494033    3.031903960446
              H     -7.493994170619    0.885839249564    5.602939173752
              H     -3.586904269088    6.798336797165    1.684683766556
              H      0.594613735411    0.942625874452    5.409763700506
              H     -3.388465005143   -1.023131948356    6.794042096586
              C      1.165485164232    5.284924390048    2.672013955989
              N      2.820895858369    6.112927431077    4.766476341477
              H      3.210020106150    4.617367838216    5.910987800811
              H      1.843212868420    7.361431330795    5.864060128521
              H      0.845112838909    6.853196993720    1.392704720896
              H      2.714655499850    3.490785183263    1.169969584860
              Cu     6.027313211091    7.651434769845    3.779217797432
$End
$SCF_Energy
   &GeometryIndex 254
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123558067134e+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"]      -1.9671123558067134e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837718660914916e+01
   &eCorr [&Type "Double"]      -3.8500336732297673e+00
   &eXC [&Type "Double"]      -9.2687752334144690e+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"]      -1.0074115700000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3754256890900001e+02
$End
$SCF_Timings
   &GeometryIndex 254
   &TOTAL [&Type "Double"]       8.7798090000000002e+00
   &PREP [&Type "Double"]       1.3886309999999999e+00
   &FOCK [&Type "Double"]       7.4968240000000002e+00
   &DENS [&Type "Double"]       5.0035999999998637e-02
   &ETOT [&Type "Double"]       3.3959000000000295e-02
   &TRAFO [&Type "Double"]       4.7496999999999900e-02
   &DIIS [&Type "Double"]       4.8878000000000199e-02
   &SOSCF [&Type "Double"]       1.7195100000000041e-01
   &XC [&Type "Double"]       2.3601920000000001e+00
   &FOCKSTART [&Type "Double"]       1.8785000000000718e-02
   &SOLV [&Type "Double"]       5.3070499999999976e-01
   &SOLV_INIT [&Type "Double"]       1.1131800000000003e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.5443000000015470e-02
   &INT_DENS [&Type "Double"]       6.9202999999988801e-02
   &INT_DENSIO [&Type "Double"]       1.2939370769999998e+03
   &INT_FUNC [&Type "Double"]       6.7890000000021544e-03
   &INT_POT [&Type "Double"]       7.8120999999994112e-02
   &INT_POTIO [&Type "Double"]       2.4539999999988460e-03
   &INT_SUM [&Type "Double"]       1.1519999999998198e-03
   &SPLITRIJ [&Type "Double"]       3.2616500000000004e-01
   &COSX [&Type "Double"]       4.8621900000000000e+00
$End
$VdW_Correction
   &GeometryIndex 254
   &vdW [&Type "Double"]      -3.4678576773714664e-02
$End
$Single_Point_Data
   &GeometryIndex 254
   &FinalEnergy [&Type "Double"]      -1.9671470343834872e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 254
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1387417588267378e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.1959494387464857e-06
1                                     -1.4728383346682630e-05
2                                     -1.7497529562768791e-05
3                                     -2.5661849704992305e-05
4                                     -3.7816960981858412e-05
5                                     -3.9497841933083653e-05
6                                      2.1061520734444857e-05
7                                      3.0681317241047979e-05
8                                      5.2643193971125001e-05
9                                     -5.6977016215457301e-06
10                                     3.0565368994350892e-05
11                                     3.4939063648897525e-06
12                                    -2.5870237940950520e-06
13                                     2.7912339699937504e-06
14                                    -9.3883495348932291e-06
15                                    -4.0522065194155497e-06
16                                    -1.0642290678879185e-05
17                                    -1.1612708302873463e-05
18                                     5.6177253010650545e-07
19                                    -1.0968915202924195e-05
20                                    -1.5252386042486317e-05
21                                     1.3623785862767535e-06
22                                    -4.6625838729441919e-06
23                                    -5.8044612496200285e-06
24                                     6.0452527855359259e-06
25                                    -1.5320147016605957e-06
26                                     6.0802878787012335e-07
27                                    -1.2042349491760663e-05
28                                    -1.1197051818348828e-05
29                                     2.8210392683741592e-05
30                                     7.0390924199342661e-07
31                                     3.1842110423374571e-06
32                                     6.3342248910837394e-06
33                                    -4.4422809781590786e-02
34                                     5.1435225433504442e-02
35                                     4.3110367054023740e-02
36                                    -8.9056711928355687e-05
37                                     2.4385322636478709e-05
38                                     1.8240898561237015e-05
39                                     1.8526540258206219e-05
40                                     2.3936293698398049e-05
41                                     1.9874599719250029e-05
42                                     1.6486685499294716e-05
43                                    -6.9715774438344866e-06
44                                     2.6868417193994941e-05
45                                     1.6963071669822766e-05
46                                     1.4103232717065979e-05
47                                    -3.3658949012593982e-06
48                                     4.4459738072372662e-02
49                                    -5.1479406687855410e-02
50                                    -4.3162883654067376e-02
51                                     2.1654272180614276e-05
52                                     1.3053882424081083e-05
53                                    -1.3378204103391421e-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 255
   &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     -3.543219386676    5.086258319569    2.807181575968
              C     -1.223442792549    4.024265206291    3.471473679088
              C     -1.192174519296    1.810603677379    4.911590566243
              C     -3.435785632116    0.693289466300    5.682611924389
              C     -5.744609073788    1.767155679646    5.012213258862
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              H     -3.388659606699   -1.025908182895    6.790353804035
              C      1.167020653087    5.282086475779    2.670355253586
              N      2.818108210240    6.115952713733    4.766222287570
              H      3.205459747570    4.623158729195    5.914971427529
              H      1.837506541267    7.366540063464    5.858774438379
              H      0.847150234906    6.848005844686    1.387993208879
              H      2.719496294610    3.484732610713    1.175584374444
              Cu     6.025650572853    7.653924986315    3.782030518898
$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                                     -1.2572752006156129e-01
1                                     -2.0851558461028752e-01
2                                      1.8059908983713679e-01
3                                     -2.1508294393723304e-01
4                                     -1.2669952055038536e-01
5                                     -1.3649657247459857e-01
6                                      1.4349704741989211e-01
7                                      1.4525111370714205e-01
8                                      1.3896805378742716e-01
9                                      1.3888178369936244e-01
10                                     1.4323600616462762e-01
11                                    -1.5447722894373150e-01
12                                    -4.0779815399920949e-01
13                                     2.7832465781023585e-01
14                                     2.7694951817828428e-01
15                                     1.6954834771497618e-01
16                                     9.5419693017167129e-02
17                                     6.6412221324054954e-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 255
   &NAtoms [&Type "Integer"] 18
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                                                         0

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1                                                        6
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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

0                                     -1.3325031174878355e-01
1                                     -1.0680835008632350e-01
2                                     -1.7762693368445248e-01
3                                     -1.1069172608508282e-01
4                                     -1.3349657507438728e-01
5                                     -1.3163835810652813e-01
6                                      1.5127137160424542e-01
7                                      1.5095465786355311e-01
8                                      1.5349002808157042e-01
9                                      1.5202654434010288e-01
10                                     1.5117745569502439e-01
11                                    -2.2466562944611379e-01
12                                    -1.4223842297683476e-02
13                                     1.9788926956583763e-01
14                                     2.0193691077786968e-01
15                                     1.4782593400044930e-01
16                                     1.5376152748357297e-01
17                                     5.7206802711689875e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 255
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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                                      1.4062093221139584e+00
1                                      1.3985435423895911e+00
2                                      9.7243175095837342e-01
3                                      1.3619690506970561e+00
4                                      9.6962412601674286e-01
5                                      1.3029566191458068e+00
6                                      9.2022804994722318e-01
7                                      1.4370357213628437e+00
8                                      9.6986228655727758e-01
9                                      1.3760167421721323e+00
10                                     9.7224873670868361e-01
11                                     9.6726006589257141e-01
12                                     8.7586190541113484e-01
13                                     9.7678797164818598e-01
14                                     9.2551057612671439e-01
15                                     9.0730790802705719e-01
16                                     8.9970815540292715e-01
17                                     6.3139876096224412e-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                                      6.1257275200615622e+00
1                                      6.2085155846102911e+00
2                                      5.8194009101628659e+00
3                                      6.2150829439372322e+00
4                                      6.1266995205503854e+00
5                                      6.1364965724746021e+00
6                                      8.5650295258010778e-01
7                                      8.5474888629285828e-01
8                                      8.6103194621257328e-01
9                                      8.6111821630063790e-01
10                                     8.5676399383537249e-01
11                                     6.1544772289437351e+00
12                                     7.4077981539992130e+00
13                                     7.2167534218976426e-01
14                                     7.2305048182171594e-01
15                                     8.3045165228502382e-01
16                                     9.0458030698283309e-01
17                                     2.8335877786759465e+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                                     -1.2572752006156218e-01
1                                     -2.0851558461029107e-01
2                                      1.8059908983713413e-01
3                                     -2.1508294393723215e-01
4                                     -1.2669952055038536e-01
5                                     -1.3649657247460212e-01
6                                      1.4349704741989222e-01
7                                      1.4525111370714172e-01
8                                      1.3896805378742672e-01
9                                      1.3888178369936210e-01
10                                     1.4323600616462751e-01
11                                    -1.5447722894373506e-01
12                                    -4.0779815399921304e-01
13                                     2.7832465781023574e-01
14                                     2.7694951817828406e-01
15                                     1.6954834771497618e-01
16                                     9.5419693017166907e-02
17                                     6.6412221324053533e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8777349763580391e+00
1                                      3.9427987675029375e+00
2                                      3.5924733267114677e+00
3                                      3.8987216124074111e+00
4                                      3.8893214750434399e+00
5                                      3.8861044814087968e+00
6                                      9.6502585097546478e-01
7                                      9.6400027231864827e-01
8                                      9.7086674559256891e-01
9                                      9.7485626822400739e-01
10                                     9.6515257725191705e-01
11                                     3.7256949016166558e+00
12                                     3.3534410727666586e+00
13                                     9.2873014541351362e-01
14                                     9.2715619033854146e-01
15                                     9.6854883797868574e-01
16                                     9.6837869891432071e-01
17                                     6.7917324747624264e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8777349763581936e+00
1                                      3.9427987675031986e+00
2                                      3.5924733267115601e+00
3                                      3.8987216124074173e+00
4                                      3.8893214750433582e+00
5                                      3.8861044814089380e+00
6                                      9.6502585097547444e-01
7                                      9.6400027231867202e-01
8                                      9.7086674559261699e-01
9                                      9.7485626822402316e-01
10                                     9.6515257725190895e-01
11                                     3.7256949016165493e+00
12                                     3.3534410727665289e+00
13                                     9.2873014541350907e-01
14                                     9.2715619033853125e-01
15                                     9.6854883797865798e-01
16                                     9.6837869891431516e-01
17                                     6.7917324747631369e-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 255
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671123506333556e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 255
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671123506333556e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8837667960448087e+01
   &eCorr [&Type "Double"]      -3.8500277593501777e+00
   &eXC [&Type "Double"]      -9.2687695719798270e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 255
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0073029200000000e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3758776402000001e+02
$End
$SCF_Timings
   &GeometryIndex 255
   &TOTAL [&Type "Double"]       9.2695710000000009e+00
   &PREP [&Type "Double"]       1.3744129999999999e+00
   &FOCK [&Type "Double"]       7.2979010000000013e+00
   &DENS [&Type "Double"]       8.2697999999998828e-02
   &ETOT [&Type "Double"]       7.3828699999999881e-01
   &POP [&Type "Double"]       6.5783399999999936e-01
   &TRAFO [&Type "Double"]       3.8551000000000002e-02
   &DIIS [&Type "Double"]       4.7619999999999774e-02
   &SOSCF [&Type "Double"]       2.7690199999999976e-01
   &XC [&Type "Double"]       1.7135949999999993e+00
   &FOCKSTART [&Type "Double"]       2.3201000000000693e-02
   &SOLV [&Type "Double"]       6.3382699999999925e-01
   &SOLV_INIT [&Type "Double"]       9.4170000000000087e-02
   &INT_BF [&Type "Double"]       7.2676999999997882e-02
   &INT_DENS [&Type "Double"]       7.1049000000003915e-02
   &INT_DENSIO [&Type "Double"]       1.9311424609999999e+03
   &INT_FUNC [&Type "Double"]       6.7940000000046297e-03
   &INT_POT [&Type "Double"]       6.2658000000002101e-02
   &INT_POTIO [&Type "Double"]       3.5159999999958558e-03
   &INT_SUM [&Type "Double"]       1.8030000000011093e-03
   &SPLITRIJ [&Type "Double"]       4.5409499999999858e-01
   &COSX [&Type "Double"]       4.8497380000000021e+00
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$VdW_Correction
   &GeometryIndex 255
   &vdW [&Type "Double"]      -3.4679306406931801e-02
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$Single_Point_Data
   &GeometryIndex 255
   &FinalEnergy [&Type "Double"]      -1.9671470299397627e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 255
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7080336302001928e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7895673695481374e+01
1                                      1.4419616297084875e+01
2                                     -7.5978142749472721e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4653497206083273e+01
1                                     -1.2641549679681635e+01
2                                      1.0359772246496117e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2421764893981013e+00
1                                      1.7780666174032405e+00
2                                      2.7619579715488451e-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 256
   &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     -3.541804907655    5.084943649571    2.805650156218
              C     -1.222264153403    4.022677251251    3.470328940122
              C     -1.191487549869    1.809528879257    4.911245296681
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              H     -7.580600637552    4.801167868817    3.035982668170
              H     -7.493252539397    0.888248525261    5.605011958172
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              H      0.595360425505    0.936784975371    5.403750607496
              H     -3.388602691966   -1.025818588756    6.791029901448
              C      1.168478639755    5.279680389803    2.668759529546
              N      2.819747810770    6.113938260019    4.764327675624
              H      3.206767546203    4.621473436758    5.913616440756
              H      1.839421309676    7.365137096237    5.856426862074
              H      0.848956382327    6.845207417134    1.385831543574
              H      2.699649807779    3.505650214955    1.194771573078
              Cu     6.027631745519    7.650845532873    3.779584862969
$End
$SCF_Mulliken_Population_Analysis
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2569977588347925e-01
1                                     -2.0862447824428365e-01
2                                      1.7971371172177619e-01
3                                     -2.1541097380791641e-01
4                                     -1.2682961682539329e-01
5                                     -1.3682020641449100e-01
6                                      1.4338580874259499e-01
7                                      1.4514030704003500e-01
8                                      1.3881741413596926e-01
9                                      1.3878260102722706e-01
10                                     1.4314508329026465e-01
11                                    -1.5391265158944023e-01
12                                    -4.0863521254201718e-01
13                                     2.7815774576351726e-01
14                                     2.7663783040607171e-01
15                                     1.6871016480439160e-01
16                                     9.9627294422388490e-02
17                                     6.6381495395301826e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 256
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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0                                     -1.3338948546604446e-01
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2                                     -1.7727414133410502e-01
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6                                      1.5121812940763169e-01
7                                      1.5090497943805192e-01
8                                      1.5341123922504274e-01
9                                      1.5198334717388873e-01
10                                     1.5113479828062582e-01
11                                    -2.2686647311631791e-01
12                                    -1.4253217325223666e-02
13                                     1.9781135066412237e-01
14                                     2.0177096420162477e-01
15                                     1.4778297092103465e-01
16                                     1.5706758736437443e-01
17                                     5.7222807136665210e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 256
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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"
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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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0                                      1.4062712508995445e+00
1                                      1.3985601350738710e+00
2                                      9.7249273955383997e-01
3                                      1.3623872938779094e+00
4                                      9.6969692360817139e-01
5                                      1.3031781410842385e+00
6                                      9.1944022945462323e-01
7                                      1.4367306795407166e+00
8                                      9.6997853369140841e-01
9                                      1.3762261775219242e+00
10                                     9.7230260168409977e-01
11                                     9.6732094680439318e-01
12                                     8.7510177909894515e-01
13                                     9.7712986618103548e-01
14                                     9.2777593141956050e-01
15                                     9.0741964724798541e-01
16                                     9.0020374624617638e-01
17                                     6.3198100996066975e-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
8                                                        1
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12                                                       7
13                                                       1
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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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3                                      6.2154109738079146e+00
4                                      6.1268296168253915e+00
5                                      6.1368202064144937e+00
6                                      8.5661419125740457e-01
7                                      8.5485969295996511e-01
8                                      8.6118258586403029e-01
9                                      8.6121739897277305e-01
10                                     8.5685491670973557e-01
11                                     6.1539126515894509e+00
12                                     7.4086352125420127e+00
13                                     7.2184225423648285e-01
14                                     7.2336216959392807e-01
15                                     8.3128983519560873e-01
16                                     9.0037270557761107e-01
17                                     2.8336185046046971e+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

0                                     -1.2569977588348280e-01
1                                     -2.0862447824428010e-01
2                                      1.7971371172177175e-01
3                                     -2.1541097380791463e-01
4                                     -1.2682961682539151e-01
5                                     -1.3682020641449366e-01
6                                      1.4338580874259543e-01
7                                      1.4514030704003489e-01
8                                      1.3881741413596971e-01
9                                      1.3878260102722695e-01
10                                     1.4314508329026443e-01
11                                    -1.5391265158945089e-01
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13                                     2.7815774576351715e-01
14                                     2.7663783040607193e-01
15                                     1.6871016480439127e-01
16                                     9.9627294422388935e-02
17                                     6.6381495395302892e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8777194358398592e+00
1                                      3.9427034072512201e+00
2                                      3.5918673340132052e+00
3                                      3.8984023426939274e+00
4                                      3.8892447529323846e+00
5                                      3.8861268857309614e+00
6                                      9.6503750463165050e-01
7                                      9.6402243459397474e-01
8                                      9.7085968243995302e-01
9                                      9.7472104056986886e-01
10                                     9.6516271740140458e-01
11                                     3.7261907151043747e+00
12                                     3.3533834419162645e+00
13                                     9.2880126376393712e-01
14                                     9.2732565973454872e-01
15                                     9.6875231603168399e-01
16                                     9.6743989100948724e-01
17                                     6.7950317538104343e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8777194358395954e+00
1                                      3.9427034072512059e+00
2                                      3.5918673340132266e+00
3                                      3.8984023426940650e+00
4                                      3.8892447529322665e+00
5                                      3.8861268857305573e+00
6                                      9.6503750463164251e-01
7                                      9.6402243459391179e-01
8                                      9.7085968243999010e-01
9                                      9.7472104056988407e-01
10                                     9.6516271740139659e-01
11                                     3.7261907151044689e+00
12                                     3.3533834419162414e+00
13                                     9.2880126376393402e-01
14                                     9.2732565973454861e-01
15                                     9.6875231603172063e-01
16                                     9.6743989100949479e-01
17                                     6.7950317538112870e-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 256
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155859516543e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 256
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155859516543e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840654358537904e+01
   &eCorr [&Type "Double"]      -3.8502860510328674e+00
   &eXC [&Type "Double"]      -9.2690940409570771e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 256
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0074838799999999e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3706488758099999e+02
$End
$SCF_Timings
   &GeometryIndex 256
   &TOTAL [&Type "Double"]       1.0182300000000000e+01
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   &FOCK [&Type "Double"]       8.5403799999999990e+00
   &DENS [&Type "Double"]       1.0795099999999991e-01
   &ETOT [&Type "Double"]       7.1606000000000947e-02
   &POP [&Type "Double"]       8.7578899999999926e-01
   &TRAFO [&Type "Double"]       9.2868000000001061e-02
   &DIIS [&Type "Double"]       1.5914299999999981e-01
   &SOSCF [&Type "Double"]       3.2579299999999867e-01
   &XC [&Type "Double"]       1.6528949999999996e+00
   &FOCKSTART [&Type "Double"]       2.7739000000001068e-02
   &SOLV [&Type "Double"]       9.5552999999999999e-01
   &SOLV_INIT [&Type "Double"]       1.3782099999999997e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.2999799999999961e-01
   &INT_DENS [&Type "Double"]       1.1881699999998663e-01
   &INT_DENSIO [&Type "Double"]       2.5878054769999999e+03
   &INT_FUNC [&Type "Double"]       1.1744999999985684e-02
   &INT_POT [&Type "Double"]       1.2293300000001572e-01
   &INT_POTIO [&Type "Double"]       4.3819999999974435e-03
   &INT_SUM [&Type "Double"]       9.3399999999954630e-04
   &SPLITRIJ [&Type "Double"]       5.7150600000000007e-01
   &COSX [&Type "Double"]       5.7737040000000004e+00
$End
$VdW_Correction
   &GeometryIndex 256
   &vdW [&Type "Double"]      -3.4495079859505159e-02
$End
$Single_Point_Data
   &GeometryIndex 256
   &FinalEnergy [&Type "Double"]      -1.9671500810315138e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 256
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1334972167111451e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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1                                      1.7383889158896182e-05
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4                                      6.5430161522322429e-06
5                                     -1.3956222187499489e-04
6                                      4.2090561819737823e-04
7                                     -1.4412572280626376e-04
8                                     -1.4034125951380009e-04
9                                     -2.8825421989152832e-05
10                                    -3.7007040161921674e-06
11                                     7.9243492359609003e-05
12                                     5.7098373468049402e-05
13                                     1.7133147744422287e-05
14                                     1.6674503697469039e-06
15                                    -1.2455565723085973e-05
16                                     1.0063252016341323e-06
17                                    -1.5782004606666047e-05
18                                     8.7174208098713150e-06
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20                                    -1.5647804071758904e-05
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23                                    -1.5323427296880932e-05
24                                     2.1370503654361429e-06
25                                    -7.5006061033476253e-06
26                                    -1.0917689393733469e-05
27                                    -2.0928512405833191e-05
28                                    -9.8731832418448530e-06
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33                                    -4.4671140788195500e-02
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51                                     4.1856470306687421e-05
52                                     9.2616361397020500e-06
53                                    -2.6875666316855088e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
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              H     -3.389894936846   -1.028688949400    6.787460765521
              C      1.171149489305    5.275358782067    2.666327625583
              N      2.817723340637    6.117215193013    4.763851959120
              H      3.205023109849    4.627684712973    5.916828703757
              H      1.833636713645    7.368934602341    5.851780729002
              H      0.850863636377    6.839408324091    1.381431783003
              H      2.704440543829    3.498140291911    1.198396536188
              Cu     6.024806516740    7.657601390963    3.782204686663
$End
$SCF_Energy
   &GeometryIndex 257
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155674314666e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 257
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155674314666e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8840344493712578e+01
   &eCorr [&Type "Double"]      -3.8502555552192028e+00
   &eXC [&Type "Double"]      -9.2690600048931785e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 257
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0073077800000001e-01
   &NPoints [&Type "Integer"] 1703
   &SurfaceArea [&Type "Double"]       6.3717385879899996e+02
$End
$SCF_Timings
   &GeometryIndex 257
   &TOTAL [&Type "Double"]       8.8162889999999994e+00
   &PREP [&Type "Double"]       1.4419870000000001e+00
   &FOCK [&Type "Double"]       7.4169109999999971e+00
   &DENS [&Type "Double"]       9.3934999999996549e-02
   &ETOT [&Type "Double"]       5.8177000000000589e-02
   &TRAFO [&Type "Double"]       4.4057999999999709e-02
   &DIIS [&Type "Double"]       6.0563000000000144e-02
   &SOSCF [&Type "Double"]       3.5477800000000004e-01
   &XC [&Type "Double"]       1.3571100000000018e+00
   &FOCKSTART [&Type "Double"]       2.6999000000001105e-02
   &SOLV [&Type "Double"]       8.4661200000000081e-01
   &SOLV_INIT [&Type "Double"]       1.3399999999999990e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.1168299999998554e-01
   &INT_DENS [&Type "Double"]       1.0127500000000333e-01
   &INT_DENSIO [&Type "Double"]       2.0450345749999997e+03
   &INT_FUNC [&Type "Double"]       1.0135999999996592e-02
   &INT_POT [&Type "Double"]       1.0500400000000409e-01
   &INT_POTIO [&Type "Double"]       3.7480000000056357e-03
   &INT_SUM [&Type "Double"]       4.5099999999953511e-04
   &SPLITRIJ [&Type "Double"]       5.1267099999999988e-01
   &COSX [&Type "Double"]       5.0134369999999997e+00
$End
$VdW_Correction
   &GeometryIndex 257
   &vdW [&Type "Double"]      -3.4492712046609100e-02
$End
$Single_Point_Data
   &GeometryIndex 257
   &FinalEnergy [&Type "Double"]      -1.9671500601435132e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 257
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1306015874711525e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      7.2578945679586514e-06
1                                     -2.4071555393621346e-05
2                                     -2.5461206782057113e-05
3                                     -2.9401791590899517e-05
4                                     -4.9953025468539320e-06
5                                     -8.3112237910947602e-05
6                                      2.2836175039030524e-04
7                                     -4.5952904114461449e-05
8                                     -3.2243269407756760e-05
9                                     -2.2021850500832004e-05
10                                     2.1554594963496348e-05
11                                     5.6279327606799904e-05
12                                     2.2791798889148905e-05
13                                     3.4337796749345922e-06
14                                    -1.3096615776677490e-05
15                                    -1.1667763926291510e-05
16                                     2.9768134802981986e-06
17                                    -7.2957716284766675e-06
18                                     2.2182183836118785e-06
19                                    -7.3086252101076761e-06
20                                    -1.4300133231733678e-05
21                                     3.1214721186166616e-06
22                                    -3.7620149711123851e-06
23                                    -6.6992292025777053e-06
24                                     6.1341877598891854e-06
25                                    -7.6211860944084111e-06
26                                    -2.7178445401250160e-06
27                                    -1.5373048279792128e-05
28                                    -1.9267189204046531e-05
29                                     1.6009513208222002e-05
30                                     8.4365636353641354e-07
31                                     2.8334528433981336e-06
32                                     2.5157314380026125e-06
33                                    -4.4426976401927401e-02
34                                     5.1377366465536693e-02
35                                     4.2632929790796151e-02
36                                    -4.6135058033797431e-05
37                                    -1.8462683800360213e-04
38                                    -1.3334433065894389e-04
39                                     1.1178944113689063e-05
40                                     4.4056200882113176e-05
41                                     2.5748293377970976e-05
42                                    -3.0202953860355725e-05
43                                     1.4023973989430203e-05
44                                     1.4984167078911745e-05
45                                     1.0982969792660668e-04
46                                    -8.0237729283466445e-05
47                                    -8.7515500695017001e-05
48                                     4.4145641784853105e-02
49                                    -5.1103343602625133e-02
50                                    -4.2321339566446133e-02
51                                     4.4399535425026127e-05
52                                     1.4941354798876834e-05
53                                    -2.1341209770208363e-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 258
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   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.790264858365    3.968362446391    3.578394528113
              C     -3.537663795376    5.087918254805    2.812268382274
              C     -1.219527929927    4.016674268043    3.466711137867
              C     -1.191335408791    1.799472979853    4.901174363405
              C     -3.436343340705    0.687303618283    5.676127546285
              C     -5.743557017112    1.770138291279    5.014976999048
              H     -7.576769849442    4.815193849097    3.052882520477
              H     -7.493830290571    0.894737864671    5.610493274359
              H     -3.577713099248    6.804388821284    1.696713555376
              H      0.594658284687    0.920847331376    5.386547798559
              H     -3.391511885532   -1.034732970327    6.779573174609
              C      1.175724945063    5.267318791090    2.661813191768
              N      2.811973760064    6.123992526386    4.762948154874
              H      3.198293908221    4.640439018781    5.924054294218
              H      1.820003935294    7.377723884818    5.841080578236
              H      0.855482601691    6.826706657516    1.370930031236
              H      2.715648336871    3.482875418724    1.209674596099
              Cu     6.018625664737    7.669461545941    3.788624511518
$End
$SCF_Energy
   &GeometryIndex 258
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155721508926e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 258
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155721508926e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839963994797017e+01
   &eCorr [&Type "Double"]      -3.8502225622585176e+00
   &eXC [&Type "Double"]      -9.2690186557055540e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 258
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0070123000000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3734698998299996e+02
$End
$SCF_Timings
   &GeometryIndex 258
   &TOTAL [&Type "Double"]       1.2718145999999999e+01
   &PREP [&Type "Double"]       1.4431360000000002e+00
   &FOCK [&Type "Double"]       9.8692220000000024e+00
   &DENS [&Type "Double"]       1.0163700000000020e-01
   &ETOT [&Type "Double"]       1.4279739999999981e+00
   &TRAFO [&Type "Double"]       4.5307999999998572e-02
   &DIIS [&Type "Double"]       6.7725999999999953e-02
   &SOSCF [&Type "Double"]       3.6809099999999884e-01
   &XC [&Type "Double"]       2.1043570000000007e+00
   &FOCKSTART [&Type "Double"]       3.0099000000000764e-02
   &SOLV [&Type "Double"]       8.8959499999999991e-01
   &SOLV_INIT [&Type "Double"]       1.4463599999999999e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.2238799999999284e-01
   &INT_DENS [&Type "Double"]       1.1896500000001842e-01
   &INT_DENSIO [&Type "Double"]       3.0995767919999998e+03
   &INT_FUNC [&Type "Double"]       1.0561000000005372e-02
   &INT_POT [&Type "Double"]       1.2613700000001327e-01
   &INT_POTIO [&Type "Double"]       4.4070000000075993e-03
   &INT_SUM [&Type "Double"]       1.2989999999986068e-03
   &SPLITRIJ [&Type "Double"]       1.4011029999999982e+00
   &COSX [&Type "Double"]       5.7953160000000015e+00
$End
$VdW_Correction
   &GeometryIndex 258
   &vdW [&Type "Double"]      -3.4492015121059552e-02
$End
$Single_Point_Data
   &GeometryIndex 258
   &FinalEnergy [&Type "Double"]      -1.9671500641660136e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 258
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1276473097757027e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.7297993530236157e-06
1                                     -1.3423437412811609e-05
2                                     -2.5668758156477566e-05
3                                     -1.9862113460888953e-05
4                                     -6.8164661753887182e-05
5                                     -4.0273257363215875e-05
6                                     -6.4449967765702325e-05
7                                      7.4081891065780391e-05
8                                      8.8679701908660625e-05
9                                      9.6912020006506214e-06
10                                     6.3001502209724791e-05
11                                    -1.0938254948719568e-05
12                                    -7.6942742057767213e-06
13                                    -1.9749436604205484e-06
14                                    -1.0610187099229130e-05
15                                    -4.4750282955785948e-06
16                                    -1.6896827061788436e-05
17                                    -1.0318822400952939e-05
18                                    -2.6739740119020774e-06
19                                    -1.0414423021315783e-05
20                                    -1.6736730704420484e-05
21                                    -9.6709847091788152e-07
22                                    -7.1896079623950829e-06
23                                    -4.5923470307802509e-06
24                                     9.8326636576565908e-06
25                                    -1.0419975522990034e-06
26                                     3.4194265488916148e-06
27                                    -1.6508724589500568e-05
28                                    -2.1325718787417109e-05
29                                     3.8844522419571371e-05
30                                     3.1452844566350025e-07
31                                     1.7443033819461136e-06
32                                     7.1852099127819196e-06
33                                    -4.4248245132551538e-02
34                                     5.1314158249761911e-02
35                                     4.1756850616807922e-02
36                                    -1.2711992813973881e-04
37                                     4.1208546431423536e-05
38                                     9.1740099418185963e-05
39                                     1.6157185384867547e-05
40                                     3.5525532783298866e-05
41                                     2.4404987354591158e-05
42                                     2.7377201504747112e-05
43                                    -8.7491568658249971e-06
44                                     2.3176058973206143e-05
45                                    -2.8712348059848242e-05
46                                     6.5765899421544314e-05
47                                     4.1705835871239094e-05
48                                     4.4415231992869640e-02
49                                    -5.1466964201616630e-02
50                                    -4.1947196108114267e-02
51                                     4.0373879719472414e-05
52                                     2.0659051308880775e-05
53                                    -9.6720616466551996e-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 259
   &NAtoms [&Type "Integer"] 18
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.788740547429    3.972139783903    3.583512670327
              C     -3.535686362193    5.089379757927    2.815298570180
              C     -1.218257437377    4.013587830933    3.464504127395
              C     -1.191031805147    1.794224260057    4.895582480411
              C     -3.436455409011    0.684233457337    5.672519673068
              C     -5.743039867494    1.771688959787    5.016748908399
              H     -7.574808670466    4.822311699573    3.061952030455
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              H      0.594675393815    0.912649311692    5.376678995075
              H     -3.392488541470   -1.039629901037    6.773136366666
              C      1.178209234149    5.262432930447    2.659571508460
              N      2.807596753091    6.129307968929    4.762295725016
              H      3.192278530786    4.650300900088    5.929793106785
              H      1.810608597711    7.385565400021    5.832806137371
              H      0.859344439903    6.816922642238    1.362438682238
              H      2.723610338736    3.472301060267    1.220310581401
              Cu     6.014745079204    7.676074475230    3.792283272939
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 259
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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                                     -1.2606269382167756e-01
1                                     -2.0835254779365009e-01
2                                      1.7844410492924379e-01
3                                     -2.1498532327889475e-01
4                                     -1.2671673313636767e-01
5                                     -1.3642643915498809e-01
6                                      1.4340935448270287e-01
7                                      1.4517657762962777e-01
8                                      1.3879760967100929e-01
9                                      1.3907163884085261e-01
10                                     1.4316421888700503e-01
11                                    -1.5470766874436492e-01
12                                    -4.0837747598149399e-01
13                                     2.7816990995689439e-01
14                                     2.7672674890405524e-01
15                                     1.6822093434398611e-01
16                                     1.0112877306969081e-01
17                                     6.6331901119625414e-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 259
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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                                     -1.3340417513117142e-01
1                                     -1.0728538382335273e-01
2                                     -1.7727797677632751e-01
3                                     -1.1092299705816000e-01
4                                     -1.3363555233295443e-01
5                                     -1.3191827233389919e-01
6                                      1.5121781525044986e-01
7                                      1.5091259460293904e-01
8                                      1.5341026441101235e-01
9                                      1.5208138506179114e-01
10                                     1.5112410544738064e-01
11                                    -2.2646208703745163e-01
12                                    -1.4676561038591274e-02
13                                     1.9782695891605562e-01
14                                     2.0160938214485158e-01
15                                     1.4769332894156972e-01
16                                     1.5767844949039811e-01
17                                     5.7202872126537230e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 259
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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                                      1.4059014987610901e+00
1                                      1.3985325498079137e+00
2                                      9.7246021440367458e-01
3                                      1.3622399820190454e+00
4                                      9.6988095286667064e-01
5                                      1.3039399334180717e+00
6                                      9.1831175125545528e-01
7                                      1.4360177979768172e+00
8                                      9.7022859849491583e-01
9                                      1.3761371787806813e+00
10                                     9.7231215087860212e-01
11                                     9.6729184598159301e-01
12                                     8.7497327029346739e-01
13                                     9.7722577040101766e-01
14                                     9.2882071892271112e-01
15                                     9.0747516168189379e-01
16                                     9.0041869865196955e-01
17                                     6.3237818667696089e-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                                      6.1260626938216740e+00
1                                      6.2083525477936492e+00
2                                      5.8215558950707553e+00
3                                      6.2149853232788983e+00
4                                      6.1267167331363677e+00
5                                      6.1364264391549810e+00
6                                      8.5659064551729691e-01
7                                      8.5482342237037223e-01
8                                      8.6120239032899049e-01
9                                      8.6092836115914739e-01
10                                     8.5683578111299474e-01
11                                     6.1547076687443703e+00
12                                     7.4083774759814904e+00
13                                     7.2183009004310539e-01
14                                     7.2327325109594509e-01
15                                     8.3177906565601378e-01
16                                     8.9887122693030874e-01
17                                     2.8336680988803746e+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                                     -1.2606269382167401e-01
1                                     -2.0835254779364920e-01
2                                      1.7844410492924467e-01
3                                     -2.1498532327889830e-01
4                                     -1.2671673313636767e-01
5                                     -1.3642643915498098e-01
6                                      1.4340935448270309e-01
7                                      1.4517657762962777e-01
8                                      1.3879760967100951e-01
9                                      1.3907163884085261e-01
10                                     1.4316421888700526e-01
11                                    -1.5470766874437025e-01
12                                    -4.0837747598149043e-01
13                                     2.7816990995689461e-01
14                                     2.7672674890405491e-01
15                                     1.6822093434398622e-01
16                                     1.0112877306969126e-01
17                                     6.6331901119625414e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8778298900100374e+00
1                                      3.9426943729994832e+00
2                                      3.5914955006641343e+00
3                                      3.8990124784226232e+00
4                                      3.8881955774724615e+00
5                                      3.8856178649562487e+00
6                                      9.6504554351680139e-01
7                                      9.6401276178129169e-01
8                                      9.7079837494780308e-01
9                                      9.7451284011983863e-01
10                                     9.6514356724137207e-01
11                                     3.7275846068947018e+00
12                                     3.3539300553033318e+00
13                                     9.2878099167287242e-01
14                                     9.2736857773572479e-01
15                                     9.6889296855345397e-01
16                                     9.6756638962199848e-01
17                                     6.8037629477500872e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8778298900098953e+00
1                                      3.9426943729993935e+00
2                                      3.5914955006641964e+00
3                                      3.8990124784228151e+00
4                                      3.8881955774725077e+00
5                                      3.8856178649562869e+00
6                                      9.6504554351680538e-01
7                                      9.6401276178135553e-01
8                                      9.7079837494777177e-01
9                                      9.7451284011991468e-01
10                                     9.6514356724140404e-01
11                                     3.7275846068946796e+00
12                                     3.3539300553033211e+00
13                                     9.2878099167287109e-01
14                                     9.2736857773571812e-01
15                                     9.6889296855342577e-01
16                                     9.6756638962199715e-01
17                                     6.8037629477505135e-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 259
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671155680260445e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 259
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671155680260445e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8839852368086412e+01
   &eCorr [&Type "Double"]      -3.8502129953117579e+00
   &eXC [&Type "Double"]      -9.2690065363398176e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 259
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0068459600000000e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3746172009700001e+02
$End
$SCF_Timings
   &GeometryIndex 259
   &TOTAL [&Type "Double"]       8.1631130000000010e+00
   &PREP [&Type "Double"]       1.4998060000000000e+00
   &FOCK [&Type "Double"]       6.6829489999999989e+00
   &DENS [&Type "Double"]       7.7577999999999037e-02
   &ETOT [&Type "Double"]       4.6749000000001484e-02
   &POP [&Type "Double"]       9.0140199999999915e-01
   &TRAFO [&Type "Double"]       4.6267000000000280e-02
   &DIIS [&Type "Double"]       5.8932999999999680e-02
   &SOSCF [&Type "Double"]       3.1353100000000023e-01
   &XC [&Type "Double"]       1.2395849999999990e+00
   &FOCKSTART [&Type "Double"]       2.3512000000000199e-02
   &SOLV [&Type "Double"]       7.5520099999999957e-01
   &SOLV_INIT [&Type "Double"]       1.4707500000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       1.0191800000001017e-01
   &INT_DENS [&Type "Double"]       9.5856999999987647e-02
   &INT_DENSIO [&Type "Double"]       1.6757146379999997e+03
   &INT_FUNC [&Type "Double"]       9.3319999999956771e-03
   &INT_POT [&Type "Double"]       1.0662699999999870e-01
   &INT_POTIO [&Type "Double"]       3.3949999999940417e-03
   &INT_SUM [&Type "Double"]       6.6199999999971837e-04
   &SPLITRIJ [&Type "Double"]       4.7583000000000020e-01
   &COSX [&Type "Double"]       4.7103769999999994e+00
$End
$VdW_Correction
   &GeometryIndex 259
   &vdW [&Type "Double"]      -3.4492632079153721e-02
$End
$Single_Point_Data
   &GeometryIndex 259
   &FinalEnergy [&Type "Double"]      -1.9671500606581237e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 259
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7119971190748422e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7868668174498257e+01
1                                      1.4495824754114572e+01
2                                     -7.4260619919972426e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4623816136497751e+01
1                                     -1.2712934948847213e+01
2                                      1.0093679014315313e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2448520380005057e+00
1                                      1.7828898052673594e+00
2                                      2.6676170223180706e-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 260
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.787560968932    3.971594643981    3.582388619382
              C     -3.534254202192    5.088057519959    2.813785141863
              C     -1.217067984782    4.011984089637    3.463390600392
              C     -1.190343569682    1.793129283438    4.895267497905
              C     -3.436018192466    0.683917020910    5.672591502582
              C     -5.742357314780    1.771649254741    5.016416701099
              H     -7.573437238918    4.821975887041    3.060512199640
              H     -7.493224184521    0.898528169761    5.613505235514
              H     -3.573136356349    6.805653959162    1.699891255139
              H      0.595165022089    0.911330531349    5.376691087344
              H     -3.392440578197   -1.039560173674    6.773828582787
              C      1.179680721806    5.260007008592    2.658022058590
              N      2.809249202088    6.127276349098    4.760443493295
              H      3.193595773603    4.648603779835    5.928475073221
              H      1.812534292440    7.384140465680    5.830496431914
              H      0.861168631161    6.814100957984    1.360328246382
              H      2.703594214276    3.493452735326    1.239062455661
              Cu     6.016746694918    7.672981115191    3.789892455611
$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                                     -1.2602820344110288e-01
1                                     -2.0841801349007660e-01
2                                      1.7750152075579084e-01
3                                     -2.1531319872530652e-01
4                                     -1.2686172104985260e-01
5                                     -1.3666282970292087e-01
6                                      1.4329610959913941e-01
7                                      1.4506267182155108e-01
8                                      1.3866602849569853e-01
9                                      1.3901072879561105e-01
10                                     1.4307584085318004e-01
11                                    -1.5406785108784060e-01
12                                    -4.0920081311843592e-01
13                                     2.7800472625264327e-01
14                                     2.7643586167980971e-01
15                                     1.6736921796912796e-01
16                                     1.0511621853108100e-01
17                                     6.6301370586264241e-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                                     -1.3350818597310710e-01
1                                     -1.0750563821788361e-01
2                                     -1.7693830219931961e-01
3                                     -1.1114925208590609e-01
4                                     -1.3375867716419698e-01
5                                     -1.3215614154747257e-01
6                                      1.5116477842903264e-01
7                                      1.5086325207306273e-01
8                                      1.5333701144765088e-01
9                                      1.5204764268977844e-01
10                                     1.5108377869340506e-01
11                                    -2.2850112856317129e-01
12                                    -1.4676860940759262e-02
13                                     1.9775294412361122e-01
14                                     2.0145781634200588e-01
15                                     1.4767143976105446e-01
16                                     1.6062687264734310e-01
17                                     5.7218865048556111e-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"] 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                                      1.4059558945828132e+00
1                                      1.3985336046046164e+00
2                                      9.7253089543196647e-01
3                                      1.3626249895122244e+00
4                                      9.6994479740530037e-01
5                                      1.3042156052692255e+00
6                                      9.1753037022138861e-01
7                                      1.4357520620048214e+00
8                                      9.7029579506185737e-01
9                                      1.3763733294984586e+00
10                                     9.7235853145351780e-01
11                                     9.6735587730247274e-01
12                                     8.7420231139806670e-01
13                                     9.7756132439156374e-01
14                                     9.3106565110808703e-01
15                                     9.0758548368578262e-01
16                                     9.0090384294871328e-01
17                                     6.3294645726026721e-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                                      6.1260282034411100e+00
1                                      6.2084180134900819e+00
2                                      5.8224984792442100e+00
3                                      6.2153131987253056e+00
4                                      6.1268617210498544e+00
5                                      6.1366628297029218e+00
6                                      8.5670389040086037e-01
7                                      8.5493732817844892e-01
8                                      8.6133397150430158e-01
9                                      8.6098927120438939e-01
10                                     8.5692415914681974e-01
11                                     6.1540678510878450e+00
12                                     7.4092008131184377e+00
13                                     7.2199527374735628e-01
14                                     7.2356413832019006e-01
15                                     8.3263078203087193e-01
16                                     8.9488378146891900e-01
17                                     2.8336986294137400e+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                                     -1.2602820344110999e-01
1                                     -2.0841801349008193e-01
2                                      1.7750152075578995e-01
3                                     -2.1531319872530563e-01
4                                     -1.2686172104985438e-01
5                                     -1.3666282970292176e-01
6                                      1.4329610959913963e-01
7                                      1.4506267182155108e-01
8                                      1.3866602849569842e-01
9                                      1.3901072879561061e-01
10                                     1.4307584085318026e-01
11                                    -1.5406785108784504e-01
12                                    -4.0920081311843770e-01
13                                     2.7800472625264372e-01
14                                     2.7643586167980994e-01
15                                     1.6736921796912807e-01
16                                     1.0511621853108100e-01
17                                     6.6301370586259978e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8778155301802819e+00
1                                      3.9425030914704013e+00
2                                      3.5909852797237436e+00
3                                      3.8986781658212184e+00
4                                      3.8882194169871571e+00
5                                      3.8856407131150466e+00
6                                      9.6505781949822911e-01
7                                      9.6403386676376490e-01
8                                      9.7078031496745987e-01
9                                      9.7436224049007314e-01
10                                     9.6515626145102629e-01
11                                     3.7281183185643574e+00
12                                     3.3538362014318430e+00
13                                     9.2885518592508320e-01
14                                     9.2752719090753821e-01
15                                     9.6911113830093254e-01
16                                     9.6666083541645620e-01
17                                     6.8071066540417036e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8778155301801389e+00
1                                      3.9425030914699803e+00
2                                      3.5909852797235073e+00
3                                      3.8986781658210221e+00
4                                      3.8882194169869768e+00
5                                      3.8856407131148805e+00
6                                      9.6505781949821345e-01
7                                      9.6403386676374847e-01
8                                      9.7078031496736694e-01
9                                      9.7436224049004239e-01
10                                     9.6515626145100619e-01
11                                     3.7281183185644444e+00
12                                     3.3538362014318235e+00
13                                     9.2885518592508198e-01
14                                     9.2752719090752955e-01
15                                     9.6911113830093432e-01
16                                     9.6666083541647274e-01
17                                     6.8071066540422009e-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
$SCF_Energy
   &GeometryIndex 260
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$Single_Point_Data
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                                                         0

0                                     -1.9671188398809904e+03
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0                                                        1
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$SCF_Timings
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$VdW_Correction
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                                                         0

0                                     -1.9671188084297823e+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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30                                    -2.9849845893643971e-06
31                                    -1.9180492488563537e-06
32                                    -1.2149268749004586e-05
33                                    -4.6867184040133222e-02
34                                     5.3994626358819596e-02
35                                     3.5662751761701680e-02
36                                     1.8601484787381160e-04
37                                    -1.8617718405759755e-05
38                                     1.3347915268466614e-06
39                                     6.8798373462902382e-05
40                                    -9.8501996716561849e-06
41                                    -2.8552946386975535e-05
42                                    -5.4412061552785269e-05
43                                     2.3431545308446645e-06
44                                    -2.0946931423758257e-05
45                                    -9.7275139333131397e-05
46                                     2.5552617737961195e-05
47                                     8.5608546612622120e-05
48                                     4.6891319285214610e-02
49                                    -5.3962868692892907e-02
50                                    -3.5615874521731927e-02
51                                    -7.9534395355770719e-05
52                                    -2.5672569763469390e-05
53                                     6.6731319112365217e-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 266
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.759084838689    4.031102519069    3.665139214233
              C     -3.495739233576    5.110860916883    2.873991476697
              C     -1.193428269980    3.958516861946    3.441491572558
              C     -1.191043182025    1.701554654842    4.811646480396
              C     -3.446803391941    0.626842435303    5.609259718820
              C     -5.737886275740    1.790993412206    5.036673361675
              H     -7.534123389250    4.938509556099    3.206069481804
              H     -7.497208692593    0.944989244960    5.647883007706
              H     -3.515603752076    6.856889938245    1.804497582698
              H      0.585652108029    0.769945989633    5.227456236276
              H     -3.423751569898   -1.128361184047    6.659837781705
              C      1.219344146674    5.179826904957    2.637333072081
              N      2.741484324143    6.223460648675    4.744915067614
              H      3.101195815047    4.832325376123    6.023865532686
              H      1.672225875793    7.523716479349    5.684998943035
              H      0.931996011940    6.639297344202    1.226752848408
              H      2.822652420973    3.336182755844    1.417967861547
              Cu     5.952015854730    7.782168743724    3.815209398383
$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                                     -1.2784355085950683e-01
1                                     -2.0691899854262275e-01
2                                      1.7578465790170217e-01
3                                     -2.1313552611250053e-01
4                                     -1.2597904233163870e-01
5                                     -1.3472064167202902e-01
6                                      1.4334025408635820e-01
7                                      1.4528841274085114e-01
8                                      1.3855115419275421e-01
9                                      1.3979979786961372e-01
10                                     1.4316785178926494e-01
11                                    -1.6219452512799393e-01
12                                    -4.0816382388456329e-01
13                                     2.7841875859484189e-01
14                                     2.7660926050420354e-01
15                                     1.6755187088567780e-01
16                                     1.0822685719503400e-01
17                                     6.6221723277042344e-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                                     -1.3364150875583558e-01
1                                     -1.0774060199204083e-01
2                                     -1.7726643040219781e-01
3                                     -1.1072788950432599e-01
4                                     -1.3363791508816725e-01
5                                     -1.3195375889904604e-01
6                                      1.5115089534704740e-01
7                                      1.5090920257919915e-01
8                                      1.5336310336887593e-01
9                                      1.5244383486414170e-01
10                                     1.5109006964901361e-01
11                                    -2.2873028947857588e-01
12                                    -1.5554627501644269e-02
13                                     1.9831745976072557e-01
14                                     2.0112759725941076e-01
15                                     1.4749640723450075e-01
16                                     1.6161606608007950e-01
17                                     5.7173838547874567e-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"] 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                                      1.4044790042020086e+00
1                                      1.3975213138973290e+00
2                                      9.7251779300999508e-01
3                                      1.3586376505625242e+00
4                                      9.7168335186743038e-01
5                                      1.3082980947104059e+00
6                                      9.1124422308302178e-01
7                                      1.4308066833685609e+00
8                                      9.7215507647507715e-01
9                                      1.3758976937525906e+00
10                                     9.7266707419297516e-01
11                                     9.6725299479960380e-01
12                                     8.7223841086460385e-01
13                                     9.7675605177801783e-01
14                                     9.3796050198896197e-01
15                                     9.0780437136826864e-01
16                                     9.0166874570668143e-01
17                                     6.3317661421100957e-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                                      6.1278435508595086e+00
1                                      6.2069189985426245e+00
2                                      5.8242153420982969e+00
3                                      6.2131355261124952e+00
4                                      6.1259790423316369e+00
5                                      6.1347206416720281e+00
6                                      8.5665974591364202e-01
7                                      8.5471158725914886e-01
8                                      8.6144884580724546e-01
9                                      8.6020020213038695e-01
10                                     8.5683214821073506e-01
11                                     6.1621945251279930e+00
12                                     7.4081638238845615e+00
13                                     7.2158124140515834e-01
14                                     7.2339073949579613e-01
15                                     8.3244812911432253e-01
16                                     8.9177314280496611e-01
17                                     2.8337782767229552e+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                                     -1.2784355085950860e-01
1                                     -2.0691899854262452e-01
2                                      1.7578465790170306e-01
3                                     -2.1313552611249520e-01
4                                     -1.2597904233163693e-01
5                                     -1.3472064167202813e-01
6                                      1.4334025408635798e-01
7                                      1.4528841274085114e-01
8                                      1.3855115419275454e-01
9                                      1.3979979786961305e-01
10                                     1.4316785178926494e-01
11                                    -1.6219452512799304e-01
12                                    -4.0816382388456152e-01
13                                     2.7841875859484166e-01
14                                     2.7660926050420387e-01
15                                     1.6755187088567747e-01
16                                     1.0822685719503389e-01
17                                     6.6221723277044831e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774890777573372e+00
1                                      3.9412424680560729e+00
2                                      3.5834700209401333e+00
3                                      3.9043289521489903e+00
4                                      3.8815410773065029e+00
5                                      3.8829985233488369e+00
6                                      9.6509824698305591e-01
7                                      9.6394313716462909e-01
8                                      9.7046998273627583e-01
9                                      9.7359215044914071e-01
10                                     9.6508850324473694e-01
11                                     3.7342063013069247e+00
12                                     3.3529266745093498e+00
13                                     9.2840881819200238e-01
14                                     9.2763518279841595e-01
15                                     9.6849815756714608e-01
16                                     9.6748998740447478e-01
17                                     6.8275313604787158e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774890777574038e+00
1                                      3.9412424680559672e+00
2                                      3.5834700209401911e+00
3                                      3.9043289521489717e+00
4                                      3.8815410773065908e+00
5                                      3.8829985233489079e+00
6                                      9.6509824698313607e-01
7                                      9.6394313716469038e-01
8                                      9.7046998273626617e-01
9                                      9.7359215044913061e-01
10                                     9.6508850324471840e-01
11                                     3.7342063013069682e+00
12                                     3.3529266745093196e+00
13                                     9.2840881819201615e-01
14                                     9.2763518279841717e-01
15                                     9.6849815756715407e-01
16                                     9.6748998740447845e-01
17                                     6.8275313604780763e-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 266
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671188142025592e+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"]      -1.9671188142025592e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8841814879700081e+01
   &eCorr [&Type "Double"]      -3.8503474766063164e+00
   &eXC [&Type "Double"]      -9.2692162356306397e+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"]      -1.0048086500000000e-01
   &NPoints [&Type "Integer"] 1710
   &SurfaceArea [&Type "Double"]       6.3947285660499995e+02
$End
$SCF_Timings
   &GeometryIndex 266
   &TOTAL [&Type "Double"]       1.3191341999999999e+01
   &PREP [&Type "Double"]       1.4307590000000001e+00
   &FOCK [&Type "Double"]       8.9442619999999984e+00
   &DENS [&Type "Double"]       6.1851000000000766e-02
   &ETOT [&Type "Double"]       3.8028999999998980e-02
   &POP [&Type "Double"]       8.6092499999999994e-01
   &TRAFO [&Type "Double"]       4.3428999999999718e-02
   &DIIS [&Type "Double"]       5.3507000000000193e-02
   &SOSCF [&Type "Double"]       2.2139110000000017e+00
   &XC [&Type "Double"]       3.6987179999999986e+00
   &FOCKSTART [&Type "Double"]       2.3529999999998941e-02
   &SOLV [&Type "Double"]       1.4526849999999993e+00
   &SOLV_INIT [&Type "Double"]       1.0716100000000006e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.9385000000003139e-02
   &INT_DENS [&Type "Double"]       6.6397999999981305e-02
   &INT_DENSIO [&Type "Double"]       2.1619735139999998e+03
   &INT_FUNC [&Type "Double"]       6.4859999999882234e-03
   &INT_POT [&Type "Double"]       6.8033000000013999e-02
   &INT_POTIO [&Type "Double"]       1.1789000000005156e-02
   &INT_SUM [&Type "Double"]       7.2199999999789100e-04
   &SPLITRIJ [&Type "Double"]       3.7302900000000005e-01
   &COSX [&Type "Double"]       4.7444550000000003e+00
$End
$VdW_Correction
   &GeometryIndex 266
   &vdW [&Type "Double"]      -3.4284729494702945e-02
$End
$Single_Point_Data
   &GeometryIndex 266
   &FinalEnergy [&Type "Double"]      -1.9671530989320538e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 266
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7049605684435232e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7622537855301868e+01
1                                      1.4911350561115960e+01
2                                     -6.9357473490044630e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4418677394622282e+01
1                                     -1.3068592475676663e+01
2                                      9.5097248307134263e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2038604606795857e+00
1                                      1.8427580854392964e+00
2                                      2.5739774817089633e-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 267
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.757821771247    4.030541594400    3.664045576733
              C     -3.494209499355    5.109515017853    2.872589396709
              C     -1.192175127057    3.956847620684    3.440555039064
              C     -1.190339242874    1.700359289473    4.811491486181
              C     -3.446365167080    0.626432570261    5.609411639117
              C     -5.737168646678    1.790902593098    5.036355971896
              H     -7.532642169004    4.938190464785    3.204610347870
              H     -7.496699749829    0.945507293557    5.647807692207
              H     -3.513648868280    6.855178213500    1.802490368159
              H      0.586133680333    0.768493438121    5.227675166165
              H     -3.423740019377   -1.128412492618    6.660598105376
              C      1.220896293379    5.177334445318    2.636043403235
              N      2.743211192622    6.221354252873    4.743308039690
              H      3.102571610965    4.830580596117    6.022750581148
              H      1.674219155497    7.522177014108    5.682910796006
              H      0.933918465378    6.636381353217    1.224949533888
              H      2.801632287155    3.358423800175    1.434240024019
              Cu     5.954121537012    7.779015533089    3.813155470858
$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                                     -1.2782229161601411e-01
1                                     -2.0695341048487492e-01
2                                      1.7483773872236696e-01
3                                     -2.1345636322383310e-01
4                                     -1.2610222424999051e-01
5                                     -1.3495462855722806e-01
6                                      1.4324073099728984e-01
7                                      1.4519971419695388e-01
8                                      1.3842510929595508e-01
9                                      1.3975796864068069e-01
10                                     1.4309940739823424e-01
11                                    -1.6128515243794972e-01
12                                    -4.0904730749314311e-01
13                                     2.7825727728783500e-01
14                                     2.7634095742608178e-01
15                                     1.6668907737502292e-01
16                                     1.1185413086150753e-01
17                                     6.6191926586092720e-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                                     -1.3374785425095403e-01
1                                     -1.0792982329782230e-01
2                                     -1.7688051328806420e-01
3                                     -1.1087295033919897e-01
4                                     -1.3375665014524873e-01
5                                     -1.3216981395621108e-01
6                                      1.5110291643362384e-01
7                                      1.5086973777278034e-01
8                                      1.5329695623507167e-01
9                                      1.5242450986741229e-01
10                                     1.5105540868229039e-01
11                                    -2.3056430412748874e-01
12                                    -1.5543298560237950e-02
13                                     1.9824724960306983e-01
14                                     2.0098853776720760e-01
15                                     1.4748710620134586e-01
16                                     1.6410651460011683e-01
17                                     5.7188627080214971e-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"] 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                                      1.4045634814325414e+00
1                                      1.3974961817781917e+00
2                                      9.7258252406937085e-01
3                                      1.3589037104079662e+00
4                                      9.7175285495107677e-01
5                                      1.3085358961689781e+00
6                                      9.1063807826476728e-01
7                                      1.4305218272237215e+00
8                                      9.7225234995877907e-01
9                                      1.3761139768095123e+00
10                                     9.7268775032229782e-01
11                                     9.6729713997952882e-01
12                                     8.7139640618564895e-01
13                                     9.7705566833824076e-01
14                                     9.4007048023760797e-01
15                                     9.0791906097433028e-01
16                                     9.0214549747571726e-01
17                                     6.3372022266233752e-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                                      6.1278222916160123e+00
1                                      6.2069534104848749e+00
2                                      5.8251622612776330e+00
3                                      6.2134563632238367e+00
4                                      6.1261022242499878e+00
5                                      6.1349546285572298e+00
6                                      8.5675926900270982e-01
7                                      8.5480028580304634e-01
8                                      8.6157489070404480e-01
9                                      8.6024203135931943e-01
10                                     8.5690059260176654e-01
11                                     6.1612851524379497e+00
12                                     7.4090473074931404e+00
13                                     7.2174272271216555e-01
14                                     7.2365904257391822e-01
15                                     8.3331092262497686e-01
16                                     8.8814586913849247e-01
17                                     2.8338080734139051e+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                                     -1.2782229161601233e-01
1                                     -2.0695341048487492e-01
2                                      1.7483773872236696e-01
3                                     -2.1345636322383665e-01
4                                     -1.2610222424998785e-01
5                                     -1.3495462855722984e-01
6                                      1.4324073099729018e-01
7                                      1.4519971419695366e-01
8                                      1.3842510929595520e-01
9                                      1.3975796864068057e-01
10                                     1.4309940739823346e-01
11                                    -1.6128515243794972e-01
12                                    -4.0904730749314044e-01
13                                     2.7825727728783445e-01
14                                     2.7634095742608178e-01
15                                     1.6668907737502314e-01
16                                     1.1185413086150753e-01
17                                     6.6191926586094851e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8774617059464589e+00
1                                      3.9409947090625508e+00
2                                      3.5830122087551732e+00
3                                      3.9040551284506240e+00
4                                      3.8814873238972636e+00
5                                      3.8830568995525718e+00
6                                      9.6510981928851081e-01
7                                      9.6396145611501061e-01
8                                      9.7045574556649616e-01
9                                      9.7338304616478599e-01
10                                     9.6509697274901030e-01
11                                     3.7346233183908311e+00
12                                     3.3527680773280792e+00
13                                     9.2848250150187306e-01
14                                     9.2778197575897159e-01
15                                     9.6871238902874213e-01
16                                     9.6665855093265640e-01
17                                     6.8308074022706222e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8774617059463603e+00
1                                      3.9409947090627320e+00
2                                      3.5830122087551457e+00
3                                      3.9040551284504001e+00
4                                      3.8814873238973737e+00
5                                      3.8830568995526020e+00
6                                      9.6510981928847350e-01
7                                      9.6396145611507900e-01
8                                      9.7045574556654968e-01
9                                      9.7338304616469851e-01
10                                     9.6509697274907613e-01
11                                     3.7346233183909394e+00
12                                     3.3527680773281858e+00
13                                     9.2848250150188494e-01
14                                     9.2778197575898380e-01
15                                     9.6871238902877055e-01
16                                     9.6665855093265962e-01
17                                     6.8308074022707643e-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 267
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671220270076039e+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"]      -1.9671220270076039e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8845063516364576e+01
   &eCorr [&Type "Double"]      -3.8506098150070467e+00
   &eXC [&Type "Double"]      -9.2695673331371623e+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"]      -1.0049511000000000e-01
   &NPoints [&Type "Integer"] 1711
   &SurfaceArea [&Type "Double"]       6.3891116663900004e+02
$End
$SCF_Timings
   &GeometryIndex 267
   &TOTAL [&Type "Double"]       8.5791749999999993e+00
   &PREP [&Type "Double"]       1.3571469999999999e+00
   &FOCK [&Type "Double"]       6.3762580000000018e+00
   &DENS [&Type "Double"]       9.9990000000000023e-02
   &ETOT [&Type "Double"]       5.5108999999999408e-02
   &POP [&Type "Double"]       6.7538099999999979e-01
   &TRAFO [&Type "Double"]       9.0838000000001085e-02
   &DIIS [&Type "Double"]       9.8785999999999952e-01
   &SOSCF [&Type "Double"]       2.3709699999999989e-01
   &XC [&Type "Double"]       1.2785470000000019e+00
   &FOCKSTART [&Type "Double"]       2.8206999999999649e-02
   &SOLV [&Type "Double"]       6.9902099999999923e-01
   &SOLV_INIT [&Type "Double"]       1.0600199999999993e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.7662000000007225e-02
   &INT_DENS [&Type "Double"]       7.8668999999992550e-02
   &INT_DENSIO [&Type "Double"]       1.9993860929999998e+03
   &INT_FUNC [&Type "Double"]       7.4320000000143160e-03
   &INT_POT [&Type "Double"]       7.3114999999998709e-02
   &INT_POTIO [&Type "Double"]       1.5377999999985015e-02
   &INT_SUM [&Type "Double"]       1.6020000000018797e-03
   &SPLITRIJ [&Type "Double"]       4.5744000000000007e-01
   &COSX [&Type "Double"]       4.2547340000000009e+00
$End
$VdW_Correction
   &GeometryIndex 267
   &vdW [&Type "Double"]      -3.4080995043520745e-02
$End
$Single_Point_Data
   &GeometryIndex 267
   &FinalEnergy [&Type "Double"]      -1.9671561080026474e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 267
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1325727191086904e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -5.8798351443651513e-06
1                                     -3.2470772186297976e-05
2                                      4.7826150093134189e-05
3                                      6.0364910621139671e-05
4                                      8.8375309472622611e-05
5                                     -1.1745799017226800e-04
6                                      3.9920266307343403e-04
7                                     -2.3329989357226229e-04
8                                     -2.2600266707088428e-04
9                                     -5.7729479061261650e-05
10                                    -7.7832860615671727e-05
11                                     1.2558901997313288e-04
12                                     9.0874744293977075e-05
13                                     1.7241796648605028e-06
14                                     2.3676694225261731e-06
15                                    -2.4459942474985429e-05
16                                     4.6668444813129751e-05
17                                    -4.2898888153165198e-05
18                                     1.7429841739990222e-05
19                                     6.5821729235729343e-06
20                                    -1.4250835116455732e-05
21                                    -1.7326045126784975e-06
22                                    -2.5544150898839497e-06
23                                    -2.4697079984269192e-05
24                                    -1.4283396604822794e-05
25                                    -6.1935238996734128e-06
26                                    -1.0119025062539530e-05
27                                    -1.5717471134301276e-05
28                                    -1.0280990369229324e-05
29                                    -3.1115988951203551e-05
30                                    -2.3006201424387064e-06
31                                     1.1217587075381796e-06
32                                    -1.5889424691325154e-05
33                                    -4.7436841895568238e-02
34                                     5.4471472901531245e-02
35                                     3.6162728257804949e-02
36                                     2.5033415125423419e-04
37                                    -4.1909834519083909e-04
38                                    -3.5640272507061213e-04
39                                     4.2104415406539356e-05
40                                    -8.7216920365581585e-06
41                                    -1.3812313774237044e-05
42                                    -1.2979062745151776e-04
43                                     2.7283864119290679e-05
44                                    -3.1920473804620029e-05
45                                     1.9252929789532802e-04
46                                    -2.2599512643130135e-04
47                                    -1.4199600434574303e-04
48                                     4.6664765984133223e-02
49                                    -5.3608151722047741e-02
50                                    -3.5352585850087000e-02
51                                    -2.8870133664652547e-05
52                                    -1.8629484031864327e-05
53                                     4.0638197429536139e-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 268
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.757096089783    4.031747151960    3.665822900705
              C     -3.493059095856    5.110239268461    2.874889145743
              C     -1.191394869238    3.955871061562    3.440931064744
              C     -1.190492953636    1.698485200824    4.810140191534
              C     -3.446923508639    0.625128147331    5.608054310230
              C     -5.737261413782    1.791080539144    5.036541287844
              H     -7.531611638012    4.940627716844    3.207529706674
              H     -7.497033139398    0.946190921926    5.648030739914
              H     -3.511812713533    6.856708286271    1.806083425927
              H      0.585652056463    0.765545537588    5.225513283880
              H     -3.424853763006   -1.130407695338    6.658136143551
              C      1.223314990967    5.173699532095    2.634359347734
              N      2.741608828186    6.223787262773    4.742808113178
              H      3.099853025175    4.835841271588    6.025635188627
              H      1.670678999510    7.525608276449    5.678481369395
              H      0.934803938917    6.632767277500    1.223254698406
              H      2.804535497654    3.354133850522    1.434186019008
              Cu     5.952985809573    7.781768990513    3.814591701226
$End
$SCF_Energy
   &GeometryIndex 268
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671220257219654e+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"]      -1.9671220257219654e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844748371720499e+01
   &eCorr [&Type "Double"]      -3.8505818091718176e+00
   &eXC [&Type "Double"]      -9.2695330180892313e+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"]      -1.0048185200000000e-01
   &NPoints [&Type "Integer"] 1709
   &SurfaceArea [&Type "Double"]       6.3899615506400005e+02
$End
$SCF_Timings
   &GeometryIndex 268
   &TOTAL [&Type "Double"]       8.2129820000000002e+00
   &PREP [&Type "Double"]       1.4004400000000001e+00
   &FOCK [&Type "Double"]       6.9623359999999979e+00
   &DENS [&Type "Double"]       8.1739000000001560e-02
   &ETOT [&Type "Double"]       5.1390000000000047e-02
   &TRAFO [&Type "Double"]       4.4078999999999979e-02
   &DIIS [&Type "Double"]       5.1426000000000194e-02
   &SOSCF [&Type "Double"]       2.8609799999999952e-01
   &XC [&Type "Double"]       1.3114219999999990e+00
   &FOCKSTART [&Type "Double"]       2.4379999999998736e-02
   &SOLV [&Type "Double"]       6.6831399999999963e-01
   &SOLV_INIT [&Type "Double"]       1.1137400000000008e-01
   &INT_PREP [&Type "Double"]       2.0000000011677344e-06
   &INT_BF [&Type "Double"]       7.4599000000001414e-02
   &INT_DENS [&Type "Double"]       7.1929000000010124e-02
   &INT_DENSIO [&Type "Double"]       1.9337884949999998e+03
   &INT_FUNC [&Type "Double"]       7.0529999999968673e-03
   &INT_POT [&Type "Double"]       6.9222000000001671e-02
   &INT_POTIO [&Type "Double"]       3.7169999999959735e-03
   &INT_SUM [&Type "Double"]       1.3330000000006947e-03
   &SPLITRIJ [&Type "Double"]       5.1745699999999939e-01
   &COSX [&Type "Double"]       4.7736849999999986e+00
$End
$VdW_Correction
   &GeometryIndex 268
   &vdW [&Type "Double"]      -3.4079301818407015e-02
$End
$Single_Point_Data
   &GeometryIndex 268
   &FinalEnergy [&Type "Double"]      -1.9671561050237838e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 268
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1285778947514763e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.1490008989532845e-05
1                                     -5.4772357873407019e-05
2                                      2.9779066192314664e-06
3                                      2.4825873119337918e-05
4                                      4.6591921858188853e-05
5                                     -5.7946211134548799e-05
6                                      2.1134080794739043e-04
7                                     -8.1570393925760223e-05
8                                     -6.3455333081834054e-05
9                                     -4.8738835870319893e-05
10                                    -2.6829839143636654e-05
11                                     6.9312822380767979e-05
12                                     4.9856326463156264e-05
13                                     1.6618699178412902e-06
14                                    -2.0831038855678485e-05
15                                    -1.8763010993019520e-05
16                                     3.6188298895823849e-05
17                                    -2.9896952741001435e-05
18                                     3.6010844510972603e-06
19                                     4.0390686179897554e-06
20                                    -1.3499265512807874e-05
21                                    -1.5220937550084802e-06
22                                    -9.3358050894104668e-07
23                                    -1.4508814881682901e-05
24                                    -4.4834230567829150e-06
25                                    -3.6397469972675330e-06
26                                     1.3666678477014440e-06
27                                    -2.3230223324690154e-06
28                                    -1.0082652093478569e-05
29                                    -1.1265306717219814e-05
30                                    -4.5183199988279996e-06
31                                    -3.2936708732408818e-06
32                                    -1.2068091915327624e-05
33                                    -4.7050000078073119e-02
34                                     5.4052522302057149e-02
35                                     3.5774079417339552e-02
36                                     7.5757931334802491e-05
37                                    -1.5288741762612215e-04
38                                    -1.5386800540470607e-04
39                                     3.1678155936706599e-05
40                                     8.3234175976304339e-06
41                                    -1.0920068267145203e-05
42                                    -4.1311933972722063e-05
43                                     1.8980039373417325e-06
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51                                    -1.7014305500854632e-05
52                                    -1.2380131569900144e-05
53                                     3.6820512401671511e-05
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                                                         0

0                                     -1.9671219989990225e+03
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                                                         0

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$DFT_Energy
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$SCF_Timings
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$Single_Point_Data
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              H      3.086119141242    4.851818539015    6.035652747164
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              H      0.939042075387    6.621498518622    1.215660173790
              H      2.814570464720    3.343330229687    1.443915229121
              Cu     5.951107789464    7.783511829950    3.819740800415
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$SCF_Energy
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                                                         0

0                                     -1.9671220273294625e+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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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$Geometry
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                                                         0

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13                                                       1
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15                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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15                                     1.6637595509894976e-01
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17                                     6.6170531519685127e-01
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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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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                                      1.4045089816558374e+00
1                                      1.3969210335192217e+00
2                                      9.7259032167361703e-01
3                                      1.3582499515032298e+00
4                                      9.7201883570033398e-01
5                                      1.3099522709970359e+00
6                                      9.0981262703516674e-01
7                                      1.4292611016843182e+00
8                                      9.7255224218580083e-01
9                                      1.3764636710002778e+00
10                                     9.7273577667451205e-01
11                                     9.6729675341438093e-01
12                                     8.7132086728411939e-01
13                                     9.7719327015097790e-01
14                                     9.4040006954425981e-01
15                                     9.0800086011479419e-01
16                                     9.0227688735475842e-01
17                                     6.3373904730190112e-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                                      6.1279491683015310e+00
1                                      6.2069174504355855e+00
2                                      5.8257828437051877e+00
3                                      6.2132408034311606e+00
4                                      6.1260337921851509e+00
5                                      6.1347122449556117e+00
6                                      8.5674160815690126e-01
7                                      8.5477541385069122e-01
8                                      8.6164310330905303e-01
9                                      8.6025122545645794e-01
10                                     8.5691614252835580e-01
11                                     6.1616642273948541e+00
12                                     7.4092206111114542e+00
13                                     7.2190846652349572e-01
14                                     7.2344096121976820e-01
15                                     8.3362404490105058e-01
16                                     8.8688320773057294e-01
17                                     2.8338294684803138e+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                                     -1.2794916830153102e-01
1                                     -2.0691745043558551e-01
2                                      1.7421715629481227e-01
3                                     -2.1324080343116059e-01
4                                     -1.2603379218515087e-01
5                                     -1.3471224495561174e-01
6                                      1.4325839184309874e-01
7                                      1.4522458614930878e-01
8                                      1.3835689669094697e-01
9                                      1.3974877454354206e-01
10                                     1.4308385747164420e-01
11                                    -1.6166422739485409e-01
12                                    -4.0922061111145425e-01
13                                     2.7809153347650428e-01
14                                     2.7655903878023180e-01
15                                     1.6637595509894942e-01
16                                     1.1311679226942706e-01
17                                     6.6170531519686193e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8771144708002092e+00
1                                      3.9407351475256913e+00
2                                      3.5830680849433101e+00
3                                      3.9049474710186427e+00
4                                      3.8805197541594998e+00
5                                      3.8826925860585852e+00
6                                      9.6511273104357931e-01
7                                      9.6395315289536110e-01
8                                      9.7041254714485836e-01
9                                      9.7324629683308161e-01
10                                     9.6509458030406070e-01
11                                     3.7354467841447025e+00
12                                     3.3527772397696740e+00
13                                     9.2866545950208068e-01
14                                     9.2771139790503843e-01
15                                     9.6874762695309569e-01
16                                     9.6668606895042641e-01
17                                     6.8342836243110838e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8771144708000280e+00
1                                      3.9407351475259151e+00
2                                      3.5830680849436529e+00
3                                      3.9049474710185574e+00
4                                      3.8805197541593248e+00
5                                      3.8826925860584067e+00
6                                      9.6511273104355788e-01
7                                      9.6395315289536332e-01
8                                      9.7041254714486769e-01
9                                      9.7324629683304653e-01
10                                     9.6509458030404993e-01
11                                     3.7354467841447434e+00
12                                     3.3527772397697060e+00
13                                     9.2866545950207702e-01
14                                     9.2771139790505086e-01
15                                     9.6874762695307903e-01
16                                     9.6668606895041198e-01
17                                     6.8342836243115812e-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 271
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671220574322685e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 271
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671220574322685e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8844328412064897e+01
   &eCorr [&Type "Double"]      -3.8505486199900796e+00
   &eXC [&Type "Double"]      -9.2694877032054976e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 271
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0044695300000001e-01
   &NPoints [&Type "Integer"] 1706
   &SurfaceArea [&Type "Double"]       6.3932032019400003e+02
$End
$SCF_Timings
   &GeometryIndex 271
   &TOTAL [&Type "Double"]       1.0238470000000001e+01
   &PREP [&Type "Double"]       1.4471840000000000e+00
   &FOCK [&Type "Double"]       7.3142100000000010e+00
   &DENS [&Type "Double"]       7.7569000000000443e-02
   &ETOT [&Type "Double"]       4.4287000000000631e-02
   &POP [&Type "Double"]       9.7616499999999995e-01
   &TRAFO [&Type "Double"]       4.9917999999999907e-02
   &DIIS [&Type "Double"]       5.2318999999999782e-02
   &SOSCF [&Type "Double"]       1.7327880000000020e+00
   &XC [&Type "Double"]       1.3108099999999996e+00
   &FOCKSTART [&Type "Double"]       2.3725000000002439e-02
   &SOLV [&Type "Double"]       8.8098600000000049e-01
   &SOLV_INIT [&Type "Double"]       1.2464600000000003e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0679399999999850e-01
   &INT_DENS [&Type "Double"]       1.1020300000000383e-01
   &INT_DENSIO [&Type "Double"]       1.7933671359999998e+03
   &INT_FUNC [&Type "Double"]       8.6740000000053996e-03
   &INT_POT [&Type "Double"]       1.1048399999998582e-01
   &INT_POTIO [&Type "Double"]       3.3519999999938044e-03
   &INT_SUM [&Type "Double"]       6.9500000000033424e-04
   &SPLITRIJ [&Type "Double"]       3.9723600000000037e-01
   &COSX [&Type "Double"]       5.2563290000000009e+00
$End
$VdW_Correction
   &GeometryIndex 271
   &vdW [&Type "Double"]      -3.4081389603201839e-02
$End
$Single_Point_Data
   &GeometryIndex 271
   &FinalEnergy [&Type "Double"]      -1.9671561388218718e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 271
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7076405375573533e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7635696249516283e+01
1                                      1.4895636578703801e+01
2                                     -6.8530394203618528e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4428068405090350e+01
1                                     -1.3052830682656058e+01
2                                      9.3387666156449933e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2076278444259323e+00
1                                      1.8428058960477429e+00
2                                      2.4857271952831406e-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 272
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.751631607895    4.038111340194    3.676250744979
              C     -3.486787689030    5.111426275740    2.881050874287
              C     -1.187226276314    3.947741783293    3.436081615011
              C     -1.189190558815    1.686160982779    4.797918100820
              C     -3.446627645442    0.617337400071    5.599801218674
              C     -5.734778021862    1.792634225844    5.039530561924
              H     -7.524705278803    4.954056849234    3.226576402259
              H     -7.495382616040    0.951424366732    5.653683151371
              H     -3.503151391754    6.861235053113    1.817556467713
              H      0.585549439891    0.747220938044    5.205590605880
              H     -3.426799337931   -1.141676740133    6.644110582763
              C      1.230913921040    5.160769874002    2.629021430377
              N      2.732507883169    6.234467229197    4.739154922050
              H      3.077300001617    4.861133313014    6.041417920568
              H      1.654852187868    7.548243995060    5.649702558216
              H      0.944486074924    6.610637107392    1.207747585976
              H      2.799270723159    3.359161146641    1.469782776254
              Cu     5.953294153781    7.778737457795    3.820011119200
$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
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2792197087313717e-01
1                                     -2.0696087449593747e-01
2                                      1.7330306588665145e-01
3                                     -2.1354461344144671e-01
4                                     -1.2616811100010761e-01
5                                     -1.3493389296549729e-01
6                                      1.4316463582861516e-01
7                                      1.4513444893779448e-01
8                                      1.3824521337663265e-01
9                                      1.3970604080942639e-01
10                                     1.4301934130632676e-01
11                                    -1.6060597341213789e-01
12                                    -4.1009885241728572e-01
13                                     2.7793395633908147e-01
14                                     2.7630910832124400e-01
15                                     1.6549102845758523e-01
16                                     1.1652517874419810e-01
17                                     6.6140227059887380e-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                                     -1.3384059355775424e-01
1                                     -1.0830714807400010e-01
2                                     -1.7639345316690846e-01
3                                     -1.1109396549701334e-01
4                                     -1.3387736178907161e-01
5                                     -1.3236442588611919e-01
6                                      1.5105952122957300e-01
7                                      1.5083252137143277e-01
8                                      1.5324276995808983e-01
9                                      1.5244890819980794e-01
10                                     1.5101221927410391e-01
11                                    -2.3183235988638717e-01
12                                    -1.5751106942669679e-02
13                                     1.9812691802111149e-01
14                                     2.0073202052511907e-01
15                                     1.4746586322761712e-01
16                                     1.6677112902383062e-01
17                                     5.7176854397013344e-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"] 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                                      1.4045751621647367e+00
1                                      1.3968693446187801e+00
2                                      9.7265585177990610e-01
3                                      1.3584681451474538e+00
4                                      9.7207998692767428e-01
5                                      1.3101623625243428e+00
6                                      9.0926818779387364e-01
7                                      1.4289568679901210e+00
8                                      9.7264578803070623e-01
9                                      1.3766479499857662e+00
10                                     9.7276875094345439e-01
11                                     9.6735527798962928e-01
12                                     8.7046165751022353e-01
13                                     9.7748014951515882e-01
14                                     9.4250039696868049e-01
15                                     9.0811102028033308e-01
16                                     9.0274395656692219e-01
17                                     6.3428372275697820e-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                                      6.1279219708731452e+00
1                                      6.2069608744959375e+00
2                                      5.8266969341133459e+00
3                                      6.2135446134414494e+00
4                                      6.1261681110001041e+00
5                                      6.1349338929654982e+00
6                                      8.5683536417138528e-01
7                                      8.5486555106220585e-01
8                                      8.6175478662336680e-01
9                                      8.6029395919057361e-01
10                                     8.5698065869367424e-01
11                                     6.1606059734121379e+00
12                                     7.4100988524172893e+00
13                                     7.2206604366091875e-01
14                                     7.2369089167875633e-01
15                                     8.3450897154241443e-01
16                                     8.8347482125580179e-01
17                                     2.8338597729401116e+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                                     -1.2792197087314516e-01
1                                     -2.0696087449593747e-01
2                                      1.7330306588665412e-01
3                                     -2.1354461344144937e-01
4                                     -1.2616811100010406e-01
5                                     -1.3493389296549818e-01
6                                      1.4316463582861472e-01
7                                      1.4513444893779415e-01
8                                      1.3824521337663320e-01
9                                      1.3970604080942639e-01
10                                     1.4301934130632576e-01
11                                    -1.6060597341213789e-01
12                                    -4.1009885241728927e-01
13                                     2.7793395633908125e-01
14                                     2.7630910832124367e-01
15                                     1.6549102845758557e-01
16                                     1.1652517874419821e-01
17                                     6.6140227059888446e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8770368178384000e+00
1                                      3.9404430722693089e+00
2                                      3.5825773990235330e+00
3                                      3.9046582292673602e+00
4                                      3.8804037903737640e+00
5                                      3.8827311936186986e+00
6                                      9.6512254452063595e-01
7                                      9.6397114957784336e-01
8                                      9.7039377195223309e-01
9                                      9.7304511790378234e-01
10                                     9.6510166917828233e-01
11                                     3.7359226834489494e+00
12                                     3.3525906354666759e+00
13                                     9.2873783383106645e-01
14                                     9.2784685226037777e-01
15                                     9.6896710554636345e-01
16                                     9.6591283565301289e-01
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   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8770368178382890e+00
1                                      3.9404430722691330e+00
2                                      3.5825773990233163e+00
3                                      3.9046582292669241e+00
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16                                     9.6591283565298025e-01
17                                     6.8376604035296396e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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$SCF_Energy
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                                                         0

0                                     -1.9671252231269168e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
   &GeometryIndex 272
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$VdW_Correction
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$Single_Point_Data
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7                                     -1.7543435786982408e-04
8                                     -1.1178767504031224e-04
9                                     -3.3696769855857039e-05
10                                    -3.0687225713892183e-05
11                                     8.3178594180330977e-05
12                                     3.9634059037582637e-05
13                                     1.0753967781056747e-05
14                                     2.2917848624229059e-06
15                                    -1.5172263662462180e-05
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22                                    -8.7146394323631360e-06
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$Geometry
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              H      0.946148185934    6.605265936167    1.204800131547
              H      2.803036472756    3.353451097551    1.473181224835
              Cu     5.950436014255    7.784377459038    3.820917840393
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$SCF_Energy
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0                                     -1.9671252059392280e+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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$VdW_Correction
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$Single_Point_Data
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$SCF_Nuc_Gradient
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$SCF_Energy
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$DFT_Energy
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25                                     6.1914975219693781e-06
26                                     1.4287421152742950e-05
27                                    -2.4937756949641580e-06
28                                    -1.8877918462902293e-05
29                                     1.9426377500556558e-05
30                                    -2.3891195361649057e-06
31                                    -3.4320755196487929e-06
32                                    -6.1806809183706231e-06
33                                    -4.7083921650197487e-02
34                                     5.4056403128663583e-02
35                                     3.4159332714647737e-02
36                                    -1.5422074932738936e-04
37                                     5.9961531213272132e-05
38                                     6.2537345105147192e-05
39                                     3.9226249522389140e-05
40                                     2.5184406818359607e-05
41                                     1.1153571001747668e-05
42                                     2.1469820114851986e-05
43                                    -1.8052625872293075e-05
44                                     3.1078290541371536e-05
45                                    -3.5255189314542355e-05
46                                     6.3730885308761957e-05
47                                     4.3314771430095421e-05
48                                     4.7256103187617145e-02
49                                    -5.4248113645078450e-02
50                                    -3.4296473319521237e-02
51                                     5.0712604061867975e-05
52                                     1.2898863358041916e-05
53                                     1.0127481842672119e-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 275
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.746700555419    4.046531400375    3.687990134165
              C     -3.480348100031    5.114567695254    2.889890483764
              C     -1.183477240966    3.940188587168    3.432891177856
              C     -1.189487770593    1.673643406917    4.786017629235
              C     -3.448391044401    0.609849250098    5.591067053821
              C     -5.733846623418    1.795655157612    5.042529356551
              H     -7.517876541272    4.970468497145    3.247187375730
              H     -7.495640288569    0.958639942700    5.659053635148
              H     -3.493636515274    6.868373318217    1.832906496207
              H      0.583441719011    0.727745109435    5.185526119562
              H     -3.431725167582   -1.153002636135    6.628959559448
              C      1.239026614067    5.146578733021    2.624213190618
              N      2.722047224803    6.247291882128    4.736301696225
              H      3.062304085831    4.887002201134    6.053413716749
              H      1.633278267137    7.564878458677    5.627312842623
              H      0.953653284558    6.586752291610    1.192369928805
              H      2.817024960755    3.336636079646    1.491340677139
              Cu     5.942247652924    7.797023223010    3.826017564675
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 275
   &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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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                                     -1.2813165617113498e-01
1                                     -2.0686526335757449e-01
2                                      1.7263036586437863e-01
3                                     -2.1314088502784490e-01
4                                     -1.2613653024665439e-01
5                                     -1.3467178581060324e-01
6                                      1.4318220197624942e-01
7                                      1.4516392997044547e-01
8                                      1.3818832375163959e-01
9                                      1.3960536495635711e-01
10                                     1.4303888047462743e-01
11                                    -1.6097315979761806e-01
12                                    -4.1006671376183590e-01
13                                     2.7790058476124102e-01
14                                     2.7641778094548652e-01
15                                     1.6518275718832776e-01
16                                     1.1760737104065111e-01
17                                     6.6106843324333653e-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 275
   &NAtoms [&Type "Integer"] 18
   &ATNO [&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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3384436893958629e-01
1                                     -1.0844765467326312e-01
2                                     -1.7640068474438131e-01
3                                     -1.1110417926497718e-01
4                                     -1.3388192714185809e-01
5                                     -1.3237412451220809e-01
6                                      1.5106276726424517e-01
7                                      1.5083731835168102e-01
8                                      1.5324517119417136e-01
9                                      1.5247926739760098e-01
10                                     1.5100414450098443e-01
11                                    -2.3142446533170347e-01
12                                    -1.6026386666753822e-02
13                                     1.9811498705131936e-01
14                                     2.0058896042770724e-01
15                                     1.4743825277176081e-01
16                                     1.6718529314021757e-01
17                                     5.7154762917452828e-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 275
   &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                                      1.4043942300857331e+00
1                                      1.3965700271048465e+00
2                                      9.7265690418032602e-01
3                                      1.3579680239563903e+00
4                                      9.7230587740502150e-01
5                                      1.3112069325548548e+00
6                                      9.0869806160602751e-01
7                                      1.4280745973171316e+00
8                                      9.7298357473623154e-01
9                                      1.3768171881299540e+00
10                                     9.7275508739503425e-01
11                                     9.6732960836299509e-01
12                                     8.7046223240848386e-01
13                                     9.7756331790620843e-01
14                                     9.4283658999713016e-01
15                                     9.0816716582686086e-01
16                                     9.0288399350436588e-01
17                                     6.3459212740740223e-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                                      6.1281316561711341e+00
1                                      6.2068652633575745e+00
2                                      5.8273696341356231e+00
3                                      6.2131408850278476e+00
4                                      6.1261365302466535e+00
5                                      6.1346717858105970e+00
6                                      8.5681779802375035e-01
7                                      8.5483607002955453e-01
8                                      8.6181167624836053e-01
9                                      8.6039463504364300e-01
10                                     8.5696111952537213e-01
11                                     6.1609731597976198e+00
12                                     7.4100667137618323e+00
13                                     7.2209941523875909e-01
14                                     7.2358221905451325e-01
15                                     8.3481724281167213e-01
16                                     8.8239262895934822e-01
17                                     2.8338931566756660e+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                                     -1.2813165617113409e-01
1                                     -2.0686526335757449e-01
2                                      1.7263036586437686e-01
3                                     -2.1314088502784756e-01
4                                     -1.2613653024665350e-01
5                                     -1.3467178581059702e-01
6                                      1.4318220197624965e-01
7                                      1.4516392997044547e-01
8                                      1.3818832375163947e-01
9                                      1.3960536495635700e-01
10                                     1.4303888047462787e-01
11                                    -1.6097315979761984e-01
12                                    -4.1006671376183235e-01
13                                     2.7790058476124091e-01
14                                     2.7641778094548675e-01
15                                     1.6518275718832787e-01
16                                     1.1760737104065178e-01
17                                     6.6106843324334008e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8768660837561439e+00
1                                      3.9400439415837862e+00
2                                      3.5826165109088119e+00
3                                      3.9055238255554094e+00
4                                      3.8796673672596622e+00
5                                      3.8823799083656709e+00
6                                      9.6512888874733649e-01
7                                      9.6396340990059248e-01
8                                      9.7036862309252103e-01
9                                      9.7298360663911077e-01
10                                     9.6509043624157909e-01
11                                     3.7368634104056877e+00
12                                     3.3529877594354591e+00
13                                     9.2876381870238367e-01
14                                     9.2787755118513282e-01
15                                     9.6897842843777848e-01
16                                     9.6598015257585768e-01
17                                     6.8441730683769464e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8768660837563056e+00
1                                      3.9400439415841806e+00
2                                      3.5826165109089372e+00
3                                      3.9055238255553331e+00
4                                      3.8796673672597279e+00
5                                      3.8823799083656780e+00
6                                      9.6512888874737313e-01
7                                      9.6396340990058549e-01
8                                      9.7036862309259841e-01
9                                      9.7298360663911032e-01
10                                     9.6509043624162172e-01
11                                     3.7368634104058023e+00
12                                     3.3529877594355142e+00
13                                     9.2876381870239832e-01
14                                     9.2787755118513160e-01
15                                     9.6897842843780380e-01
16                                     9.6598015257588798e-01
17                                     6.8441730683768043e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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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 275
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671251806116343e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 275
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671251806116343e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8847248241764873e+01
   &eCorr [&Type "Double"]      -3.8507689193823658e+00
   &eXC [&Type "Double"]      -9.2698017161147234e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 275
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0042114100000001e-01
   &NPoints [&Type "Integer"] 1710
   &SurfaceArea [&Type "Double"]       6.3913408928700005e+02
$End
$SCF_Timings
   &GeometryIndex 275
   &TOTAL [&Type "Double"]       5.9704040000000003e+00
   &PREP [&Type "Double"]       1.4189040000000002e+00
   &FOCK [&Type "Double"]       4.7937410000000007e+00
   &DENS [&Type "Double"]       5.1800000000000068e-02
   &ETOT [&Type "Double"]       3.4212999999999383e-02
   &POP [&Type "Double"]       9.1599500000000056e-01
   &TRAFO [&Type "Double"]       4.5589000000000546e-02
   &DIIS [&Type "Double"]       5.7878000000000096e-02
   &SOSCF [&Type "Double"]       1.8219299999999983e-01
   &XC [&Type "Double"]       8.5786199999999990e-01
   &FOCKSTART [&Type "Double"]       2.1215000000000206e-02
   &SOLV [&Type "Double"]       5.3542699999999988e-01
   &SOLV_INIT [&Type "Double"]       1.4996500000000013e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.5460000000003848e-02
   &INT_DENS [&Type "Double"]       6.5843000000004981e-02
   &INT_DENSIO [&Type "Double"]       9.3899050699999998e+02
   &INT_FUNC [&Type "Double"]       5.5340000000061451e-03
   &INT_POT [&Type "Double"]       7.3047999999996005e-02
   &INT_POTIO [&Type "Double"]       2.2250000000005876e-03
   &INT_SUM [&Type "Double"]       2.3699999999982069e-04
   &SPLITRIJ [&Type "Double"]       3.1507499999999866e-01
   &COSX [&Type "Double"]       3.5615949999999996e+00
$End
$VdW_Correction
   &GeometryIndex 275
   &vdW [&Type "Double"]      -3.3899250594055644e-02
$End
$Single_Point_Data
   &GeometryIndex 275
   &FinalEnergy [&Type "Double"]      -1.9671590798622283e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 275
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7102475712600715e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7615889255501852e+01
1                                      1.4942098769574478e+01
2                                     -6.8696649832115575e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4406004924950032e+01
1                                     -1.3096870682698119e+01
2                                      9.2720165794973708e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2098843305518194e+00
1                                      1.8452280868763591e+00
2                                      2.4023515962858133e-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 276
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.745416753243    4.045966483171    3.686902808701
              C     -3.478793699208    5.113215108351    2.888517494826
              C     -1.182208392775    3.938502093368    3.432003905118
              C     -1.188780972029    1.672423083804    4.785908715909
              C     -3.447954132335    0.609417296125    5.591242613704
              C     -5.733121371184    1.795552622028    5.042215684112
              H     -7.516367594600    4.970153479120    3.245719201010
              H     -7.495126782806    0.959148379970    5.658964349630
              H     -3.491646855094    6.866660660533    1.830930586057
              H      0.583919876827    0.726260304947    5.185805662161
              H     -3.431724880457   -1.153081842666    6.629741269031
              C      1.240597788594    5.144065554554    2.622998324538
              N      2.723792115344    6.245168194396    4.734761871222
              H      3.063693559296    4.885253854610    6.052353354283
              H      1.635289770827    7.563307536169    5.625281400967
              H      0.955602087876    6.583811925249    1.190650126246
              H      2.795763890434    3.359140660503    1.506930479208
              Cu     5.944376306093    7.793857203779    3.824060791598
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 276
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   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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                                     -1.2808444440883360e-01
1                                     -2.0682870556643973e-01
2                                      1.7168067971321577e-01
3                                     -2.1346635959190063e-01
4                                     -1.2625822146421584e-01
5                                     -1.3486597706193670e-01
6                                      1.4308694293902380e-01
7                                      1.4507807118790073e-01
8                                      1.3807043914984463e-01
9                                      1.3957467071664720e-01
10                                     1.4297045601581648e-01
11                                    -1.5984914571077180e-01
12                                    -4.1092467275613664e-01
13                                     2.7774421341534339e-01
14                                     2.7618004862570944e-01
15                                     1.6429843441756620e-01
16                                     1.2080947855656721e-01
17                                     6.6078409182227560e-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 276
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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                                     -1.3393812742529221e-01
1                                     -1.0860470630676389e-01
2                                     -1.7593769407809301e-01
3                                     -1.1123758241117709e-01
4                                     -1.3397930152204740e-01
5                                     -1.3255500168072576e-01
6                                      1.5101751102587679e-01
7                                      1.5080104327462918e-01
8                                      1.5318392726088781e-01
9                                      1.5246825919344875e-01
10                                     1.5097201870352217e-01
11                                    -2.3289966686218566e-01
12                                    -1.5951110505104893e-02
13                                     1.9805126722129962e-01
14                                     2.0046730896221365e-01
15                                     1.4746667436457506e-01
16                                     1.6896951955588257e-01
17                                     5.7170566122874078e-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 276
   &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                                      1.4044499558816304e+00
1                                      1.3965187284574694e+00
2                                      9.7272858873046142e-01
3                                      1.3580976506960079e+00
4                                      9.7238045502728976e-01
5                                      1.3114120746717479e+00
6                                      9.0821750843418403e-01
7                                      1.4277781275156913e+00
8                                      9.7306769652655223e-01
9                                      1.3769929755634558e+00
10                                     9.7279193662178542e-01
11                                     9.6737931762151141e-01
12                                     8.6959719659586876e-01
13                                     9.7782979188743324e-01
14                                     9.4492586697833902e-01
15                                     9.0827507940330965e-01
16                                     9.0334079857571514e-01
17                                     6.3512436218143620e-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                                      6.1280844444088389e+00
1                                      6.2068287055664433e+00
2                                      5.8283193202867816e+00
3                                      6.2134663595918997e+00
4                                      6.1262582214642141e+00
5                                      6.1348659770619349e+00
6                                      8.5691305706097731e-01
7                                      8.5492192881209950e-01
8                                      8.6192956085015560e-01
9                                      8.6042532928335258e-01
10                                     8.5702954398418330e-01
11                                     6.1598491457107700e+00
12                                     7.4109246727561366e+00
13                                     7.2225578658465661e-01
14                                     7.2381995137429045e-01
15                                     8.3570156558243358e-01
16                                     8.7919052144343279e-01
17                                     2.8339215908177721e+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                                     -1.2808444440883893e-01
1                                     -2.0682870556644328e-01
2                                      1.7168067971321843e-01
3                                     -2.1346635959189975e-01
4                                     -1.2625822146421406e-01
5                                     -1.3486597706193493e-01
6                                      1.4308694293902269e-01
7                                      1.4507807118790050e-01
8                                      1.3807043914984440e-01
9                                      1.3957467071664742e-01
10                                     1.4297045601581670e-01
11                                    -1.5984914571077002e-01
12                                    -4.1092467275613664e-01
13                                     2.7774421341534339e-01
14                                     2.7618004862570955e-01
15                                     1.6429843441756642e-01
16                                     1.2080947855656721e-01
17                                     6.6078409182227915e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8767691076160258e+00
1                                      3.9396761487720031e+00
2                                      3.5821171866762267e+00
3                                      3.9052306928838183e+00
4                                      3.8795568607132234e+00
5                                      3.8824266772343723e+00
6                                      9.6513847697867161e-01
7                                      9.6397969575390952e-01
8                                      9.7034764666789253e-01
9                                      9.7277705875563159e-01
10                                     9.6510134329833053e-01
11                                     3.7373352168622631e+00
12                                     3.3527878718967958e+00
13                                     9.2883853927756221e-01
14                                     9.2800541237195722e-01
15                                     9.6919314482612007e-01
16                                     9.6527689533782091e-01
17                                     6.8475330655978439e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8767691076161519e+00
1                                      3.9396761487720866e+00
2                                      3.5821171866763946e+00
3                                      3.9052306928837393e+00
4                                      3.8795568607132269e+00
5                                      3.8824266772344540e+00
6                                      9.6513847697866972e-01
7                                      9.6397969575392162e-01
8                                      9.7034764666790396e-01
9                                      9.7277705875558729e-01
10                                     9.6510134329830066e-01
11                                     3.7373352168623883e+00
12                                     3.3527878718969255e+00
13                                     9.2883853927757265e-01
14                                     9.2800541237197542e-01
15                                     9.6919314482614127e-01
16                                     9.6527689533783090e-01
17                                     6.8475330655975597e-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 276
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671283760584356e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 276
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671283760584356e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850577448719065e+01
   &eCorr [&Type "Double"]      -3.8510329930419100e+00
   &eXC [&Type "Double"]      -9.2701610441760977e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 276
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0043807800000000e-01
   &NPoints [&Type "Integer"] 1711
   &SurfaceArea [&Type "Double"]       6.3863237878600000e+02
$End
$SCF_Timings
   &GeometryIndex 276
   &TOTAL [&Type "Double"]       1.7171825000000002e+01
   &PREP [&Type "Double"]       1.3966320000000001e+00
   &FOCK [&Type "Double"]       1.4762102000000004e+01
   &DENS [&Type "Double"]       1.1731099999999905e-01
   &ETOT [&Type "Double"]       6.6791999999997742e-02
   &POP [&Type "Double"]       8.9076000000000022e-01
   &TRAFO [&Type "Double"]       8.7795000000001178e-02
   &DIIS [&Type "Double"]       2.1892200000000051e-01
   &SOSCF [&Type "Double"]       3.0875299999999939e-01
   &XC [&Type "Double"]       7.9060849999999956e+00
   &FOCKSTART [&Type "Double"]       3.1346999999999348e-02
   &SOLV [&Type "Double"]       8.9202000000000181e-01
   &SOLV_INIT [&Type "Double"]       1.2828599999999990e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       8.8576000000011312e-02
   &INT_DENS [&Type "Double"]       8.1646000000000996e-02
   &INT_DENSIO [&Type "Double"]       3.8352094649999999e+03
   &INT_FUNC [&Type "Double"]       8.9239999999999320e-03
   &INT_POT [&Type "Double"]       7.2259999999979119e-02
   &INT_POTIO [&Type "Double"]       4.3840000000199275e-03
   &INT_SUM [&Type "Double"]       1.2520000000035836e-03
   &SPLITRIJ [&Type "Double"]       6.0096699999999870e-01
   &COSX [&Type "Double"]       5.6693479999999994e+00
$End
$VdW_Correction
   &GeometryIndex 276
   &vdW [&Type "Double"]      -3.3752774423233226e-02
$End
$Single_Point_Data
   &GeometryIndex 276
   &FinalEnergy [&Type "Double"]      -1.9671621288328588e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 276
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1299649665109013e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6929412516032130e-07
1                                     -2.2594452497198092e-05
2                                      2.1722950821223215e-05
3                                      1.0625834196990457e-05
4                                      1.6705200371325011e-05
5                                     -1.1927805498909675e-04
6                                      3.1167776305956042e-04
7                                     -1.5223254963310981e-04
8                                     -8.8889777398034830e-05
9                                     -5.5635647198498087e-05
10                                    -2.6293053532752979e-05
11                                     8.8057077768458896e-05
12                                     5.5194262813742584e-05
13                                     1.2300689035284803e-05
14                                    -7.8098504742920986e-06
15                                    -2.1195274520320921e-05
16                                     1.9821183631537113e-05
17                                    -2.7899297236480178e-05
18                                     9.6012673721864350e-06
19                                     2.5196620288683923e-06
20                                    -1.2561145560803954e-05
21                                    -7.9484282214319188e-07
22                                    -7.5053444525096909e-06
23                                    -1.9144370247361095e-05
24                                     1.1110496824441769e-06
25                                     1.8444939520030298e-06
26                                     9.5889848086288415e-07
27                                    -1.5200069740760926e-05
28                                    -9.6779930442984123e-06
29                                    -9.8819725743889806e-06
30                                     8.8293591995951300e-07
31                                    -1.5709316755455776e-06
32                                    -1.0722152582013820e-05
33                                    -4.7730344286428049e-02
34                                     5.4740099849828937e-02
35                                     3.4428895374343925e-02
36                                     6.5123713523154020e-07
37                                    -3.5556743127037287e-04
38                                    -2.3919762518537821e-04
39                                     3.8509414582630914e-05
40                                     1.6748075603765405e-05
41                                     2.1911583957439642e-05
42                                    -8.2138637135762056e-05
43                                     1.7208270082896696e-05
44                                    -1.2558951419413086e-05
45                                     1.6973838717468479e-04
46                                    -1.5851098088657501e-04
47                                    -1.0031131054140992e-04
48                                     4.7216317857856654e-02
49                                    -5.4116410781978160e-02
50                                    -3.3908717351261095e-02
51                                     9.1168194553574184e-05
52                                     2.3115823052631459e-05
53                                    -4.5741639458603603e-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 277
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.744186383657    4.048052870501    3.689716895338
              C     -3.477115627993    5.114102558800    2.890991355287
              C     -1.181229154716    3.936716305785    3.431540377436
              C     -1.188935330143    1.669364721208    4.783168264646
              C     -3.448551905767    0.607554705903    5.589074353918
              C     -5.732991179680    1.796309326168    5.042881416870
              H     -7.514635471918    4.974229396853    3.250638158226
              H     -7.495317958200    0.960965255125    5.660155234402
              H     -3.489111804535    6.868520132005    1.835005531852
              H      0.583263495303    0.721378809233    5.181114032701
              H     -3.433187049390   -1.155933936753    6.625919258488
              C      1.242990547260    5.140029689710    2.621589726509
              N      2.721296788570    6.248388678404    4.733989098745
              H      3.060475776544    4.891817583887    6.055191707459
              H      1.629818117867    7.567090893914    5.619786133000
              H      0.957710182589    6.577792239468    1.187063684938
              H      2.800307377756    3.353155466389    1.511656973339
              Cu     5.941293541671    7.799287901412    3.825506435168
$End
$SCF_Energy
   &GeometryIndex 277
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671283461364280e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 277
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671283461364280e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850441528548501e+01
   &eCorr [&Type "Double"]      -3.8510165148232645e+00
   &eXC [&Type "Double"]      -9.2701458043371758e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 277
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0042475700000000e-01
   &NPoints [&Type "Integer"] 1711
   &SurfaceArea [&Type "Double"]       6.3872419053800002e+02
$End
$SCF_Timings
   &GeometryIndex 277
   &TOTAL [&Type "Double"]       6.0875920000000008e+00
   &PREP [&Type "Double"]       1.4270500000000002e+00
   &FOCK [&Type "Double"]       4.8169869999999992e+00
   &DENS [&Type "Double"]       5.4940000000000211e-02
   &ETOT [&Type "Double"]       3.4735000000000404e-02
   &TRAFO [&Type "Double"]       4.6141000000000432e-02
   &DIIS [&Type "Double"]       6.8154999999999966e-02
   &SOSCF [&Type "Double"]       1.9329200000000002e-01
   &XC [&Type "Double"]       8.1723599999999941e-01
   &FOCKSTART [&Type "Double"]       1.9871999999999002e-02
   &SOLV [&Type "Double"]       5.2381699999999976e-01
   &SOLV_INIT [&Type "Double"]       1.2860799999999983e-01
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       7.6068000000006020e-02
   &INT_DENS [&Type "Double"]       7.1848999999996721e-02
   &INT_DENSIO [&Type "Double"]       9.4840538399999969e+02
   &INT_FUNC [&Type "Double"]       6.5460000000014951e-03
   &INT_POT [&Type "Double"]       8.0706000000000166e-02
   &INT_POTIO [&Type "Double"]       2.8300000000012204e-03
   &INT_SUM [&Type "Double"]       1.1539999999992112e-03
   &SPLITRIJ [&Type "Double"]       3.2406900000000083e-01
   &COSX [&Type "Double"]       3.6926169999999985e+00
$End
$VdW_Correction
   &GeometryIndex 277
   &vdW [&Type "Double"]      -3.3752274672322974e-02
$End
$Single_Point_Data
   &GeometryIndex 277
   &FinalEnergy [&Type "Double"]      -1.9671620984111003e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 277
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1274965773299803e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.0475535173570794e-05
1                                     -3.7970359222582545e-05
2                                     -8.9160516065986813e-06
3                                     -2.5709219548518424e-06
4                                     -7.6924492757345287e-06
5                                     -8.0925140753447311e-05
6                                      1.6227561533161745e-04
7                                     -3.6538865036387486e-05
8                                     -1.0733192703911361e-05
9                                     -4.0874154142163811e-05
10                                     7.1989200488818965e-06
11                                     5.8231521041267375e-05
12                                     3.8562076832761305e-05
13                                     3.5493201516524110e-06
14                                    -1.8241976319513330e-05
15                                    -2.0964201691962229e-05
16                                     1.9136558637762677e-05
17                                    -2.1754919730793487e-05
18                                     1.9997933811851092e-06
19                                     7.1640135429368334e-07
20                                    -1.2409348324446316e-05
21                                     3.2684818994680939e-07
22                                    -5.3816840466874117e-06
23                                    -1.3103430390162785e-05
24                                     5.2781298276968237e-06
25                                    -8.9945631224182319e-07
26                                     6.4836804558664565e-06
27                                    -4.3390546815687351e-06
28                                    -1.4125776427078370e-05
29                                     4.2084887135781216e-06
30                                    -8.7687064922005213e-07
31                                    -2.8425551106603711e-06
32                                    -7.6111183407513207e-06
33                                    -4.7539497208282239e-02
34                                     5.4523444594534419e-02
35                                     3.4015238874556937e-02
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9                                      1.4809501089441842e-04
10                                    -1.0629730397479303e-04
11                                    -1.7223840926489217e-05
12                                     1.0137395834095280e-06
13                                    -1.9083936938964869e-05
14                                     1.3069661682520164e-04
15                                     1.4139359825858652e-05
16                                     4.5900990917903373e-06
17                                     3.0531225919797934e-05
18                                     2.3927524040366578e-05
19                                    -1.2756409658642998e-05
20                                    -2.9174462956075496e-05
21                                     7.4551711328730251e-06
22                                    -6.7958131153891528e-06
23                                    -4.0035984474183332e-05
24                                    -3.4202961154688522e-05
25                                    -2.5268292504087984e-05
26                                    -9.3090721500096204e-05
27                                    -2.9665276017498687e-05
28                                     4.3120996416087776e-05
29                                    -2.5761531951398444e-05
30                                    -1.2089491421361150e-08
31                                    -6.9432658031094805e-06
32                                    -4.8899637851453873e-06
33                                    -4.9583155623730696e-02
34                                     5.6365493195954741e-02
35                                     2.9891343381904370e-02
36                                     4.5602988224451610e-04
37                                    -3.2801056853363326e-04
38                                    -4.9563604773821015e-05
39                                    -3.5730204099598318e-05
40                                    -6.5528939736915725e-05
41                                    -2.3018171719071988e-06
42                                    -1.0366038780259868e-04
43                                     2.4584556639774713e-05
44                                    -1.3562603635936392e-04
45                                    -1.9960601349576138e-05
46                                    -1.6876662486030373e-04
47                                     5.4452696434842900e-05
48                                     4.9041822313320257e-02
49                                    -5.5593085606949415e-02
50                                    -2.9499888298451196e-02
51                                    -1.1346652995160842e-04
52                                    -3.4611643941574255e-05
53                                     3.2744489277878585e-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 281
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.733763400555    4.064520846146    3.714943529654
              C     -3.465051775319    5.120149002578    2.907733830913
              C     -1.174222191728    3.921188300924    3.422444213381
              C     -1.188484103087    1.643581174921    4.756095241062
              C     -3.450135673531    0.591896610973    5.570535138439
              C     -5.729237225511    1.802005773266    5.050602020160
              H     -7.500707650773    5.006283882741    3.295399303957
              H     -7.493319229839    0.974921023939    5.673969694921
              H     -3.472012878860    6.882113894964    1.864189433617
              H      0.580409674050    0.681654792988    5.134062927525
              H     -3.440380196946   -1.179730557790    6.593478609637
              C      1.254462427532    5.118379376137    2.615625271414
              N      2.697704893244    6.275707592443    4.727961569431
              H      3.016981590464    4.945910181227    6.081155244099
              H      1.588749353360    7.608771039585    5.569418743848
              H      0.981206724139    6.527802631754    1.150902954906
              H      2.834687316231    3.314273790901    1.567675723231
              Cu     5.925006308689    7.819393240316    3.838795188125
$End
$SCF_Energy
   &GeometryIndex 281
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671283766395115e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 281
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671283766395115e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850069443127268e+01
   &eCorr [&Type "Double"]      -3.8509991987213272e+00
   &eXC [&Type "Double"]      -9.2701068641848593e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 281
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035678600000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3925603863900005e+02
$End
$SCF_Timings
   &GeometryIndex 281
   &TOTAL [&Type "Double"]       1.0106414000000001e+01
   &PREP [&Type "Double"]       1.5090580000000000e+00
   &FOCK [&Type "Double"]       8.4043750000000017e+00
   &DENS [&Type "Double"]       1.4547900000000169e-01
   &ETOT [&Type "Double"]       9.6971999999997394e-02
   &TRAFO [&Type "Double"]       8.8318999999999370e-02
   &DIIS [&Type "Double"]       3.8194300000000014e-01
   &SOSCF [&Type "Double"]       2.3088800000000065e-01
   &XC [&Type "Double"]       1.6112590000000000e+00
   &FOCKSTART [&Type "Double"]       3.0014999999999237e-02
   &SOLV [&Type "Double"]       1.0257960000000024e+00
   &SOLV_INIT [&Type "Double"]       1.5403300000000009e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000011677344e-06
   &INT_BF [&Type "Double"]       1.3720099999999924e-01
   &INT_DENS [&Type "Double"]       1.2240999999999858e-01
   &INT_DENSIO [&Type "Double"]       2.7589975519999994e+03
   &INT_FUNC [&Type "Double"]       1.2010000000006738e-02
   &INT_POT [&Type "Double"]       1.2891399999998754e-01
   &INT_POTIO [&Type "Double"]       4.8879999999940082e-03
   &INT_SUM [&Type "Double"]       1.9640000000005209e-03
   &SPLITRIJ [&Type "Double"]       6.4169599999999982e-01
   &COSX [&Type "Double"]       5.3439999999999994e+00
$End
$VdW_Correction
   &GeometryIndex 281
   &vdW [&Type "Double"]      -3.3760245783011643e-02
$End
$Single_Point_Data
   &GeometryIndex 281
   &FinalEnergy [&Type "Double"]      -1.9671621368852946e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 281
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1283707200114546e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.5741733044119132e-06
1                                     -6.6521848088726967e-06
2                                     -8.9046054464692739e-06
3                                      2.3659705157296851e-05
4                                      2.5139434968694700e-05
5                                      1.3708634481848759e-05
6                                     -8.6585456711515854e-06
7                                     -4.0335550126971279e-05
8                                     -5.5897910491503762e-05
9                                      3.1885987711671130e-05
10                                    -6.2522387118782745e-06
11                                     7.8662357189910340e-06
12                                     2.4153504067858048e-06
13                                    -1.1935455574456225e-05
14                                     1.8444798613560239e-05
15                                     1.7676440251749984e-06
16                                     6.7372133822030068e-07
17                                    -6.2216097029225558e-06
18                                     4.7059653421915220e-06
19                                    -5.4708476754226259e-06
20                                    -1.5272898860290275e-05
21                                    -7.2484457007871046e-08
22                                    -5.2527680648173640e-06
23                                    -1.5105814075271751e-05
24                                    -5.7140164059730494e-06
25                                    -2.5549417441921398e-06
26                                    -2.0634270513652283e-05
27                                    -1.1543192717675891e-05
28                                     1.6024506748564451e-06
29                                     3.1716887504332469e-06
30                                    -1.5717191537309632e-06
31                                    -1.9021572246637588e-06
32                                    -3.7328201406842585e-06
33                                    -4.8202844223115028e-02
34                                     5.5089650243577093e-02
35                                     3.1897742302088174e-02
36                                     4.0618194864113855e-05
37                                    -6.4407480715515946e-05
38                                     4.2806915494028591e-06
39                                     2.1163066630091947e-05
40                                    -5.7089249477793047e-06
41                                    -4.4860614502048395e-06
42                                    -4.3108329718627192e-05
43                                     1.7652293822167659e-05
44                                    -1.8441817207691879e-05
45                                    -2.0110846471935021e-05
46                                    -6.4849472583687368e-06
47                                     2.9287292581159244e-05
48                                     4.8165533252763626e-02
49                                    -5.4977019823420605e-02
50                                    -3.1842490019654161e-02
51                                    -4.6996128002996978e-06
52                                    -7.4111493369522288e-07
53                                     1.6686196924995891e-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 282
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.734734418658    4.063056079848    3.712723503056
              C     -3.466082769423    5.119641607947    2.906520456454
              C     -1.174789605461    3.922605826702    3.423634618123
              C     -1.188600441997    1.645819078317    4.758686344149
              C     -3.450138911514    0.593166318732    5.572087546479
              C     -5.729705407217    1.801365188711    5.049721092059
              H     -7.501975429714    5.003467204644    3.291382704918
              H     -7.493668222675    0.973485915721    5.672375480106
              H     -3.473388765125    6.881064419789    1.862101228566
              H      0.580602212725    0.685142627530    5.138559279959
              H     -3.439924558049   -1.177786218090    6.596195577517
              C      1.253632393272    5.119990259715    2.616181934774
              N      2.699936597412    6.273528671683    4.728472423048
              H      3.020923621869    4.941612814445    6.079168683407
              H      1.592592528468    7.605439186355    5.573743237519
              H      0.979130356572    6.531954015553    1.154086544241
              H      2.831532784514    3.317480903223    1.562001545961
              Cu     5.926551996562    7.817788697186    3.837346437986
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 282
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2817615459444731e-01
1                                     -2.0690851888998996e-01
2                                      1.7122830354735452e-01
3                                     -2.1275286697479867e-01
4                                     -1.2614795418365166e-01
5                                     -1.3451713394899834e-01
6                                      1.4312702048302961e-01
7                                      1.4513942422621962e-01
8                                      1.3802587252205190e-01
9                                      1.3945704494710864e-01
10                                     1.4300993190270639e-01
11                                    -1.6135183623254790e-01
12                                    -4.1078752431841004e-01
13                                     2.7774823694006745e-01
14                                     2.7623282017106665e-01
15                                     1.6440907703963048e-01
16                                     1.2169284551560478e-01
17                                     6.6057141184745305e-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 282
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3394453358978797e-01
1                                     -1.0869628121825059e-01
2                                     -1.7600094961773305e-01
3                                     -1.1119248705476625e-01
4                                     -1.3393777842676258e-01
5                                     -1.3252313361482582e-01
6                                      1.5101983608021630e-01
7                                      1.5081421974565412e-01
8                                      1.5321335794731772e-01
9                                      1.5252076121307201e-01
10                                     1.5097269026666760e-01
11                                    -2.3253578823337673e-01
12                                    -1.6303102749601450e-02
13                                     1.9817057451162923e-01
14                                     2.0026517232927121e-01
15                                     1.4740736394680065e-01
16                                     1.6932913646143610e-01
17                                     5.7142094200249360e-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 282
   &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                                      1.4042138797108175e+00
1                                      1.3956968244655081e+00
2                                      9.7269637041079937e-01
3                                      1.3563391291123061e+00
4                                      9.7299124130831938e-01
5                                      1.3135539485794030e+00
6                                      9.0732744939347776e-01
7                                      1.4257082543553410e+00
8                                      9.7360064872905039e-01
9                                      1.3774766595137486e+00
10                                     9.7283734020416646e-01
11                                     9.6736714679738789e-01
12                                     8.6946906127766532e-01
13                                     9.7751938289912110e-01
14                                     9.4609064708417212e-01
15                                     9.0840144141018508e-01
16                                     9.0353382480841926e-01
17                                     6.3535459269848760e-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                                      6.1281761545944482e+00
1                                      6.2069085188899900e+00
2                                      5.8287716964526446e+00
3                                      6.2127528669747925e+00
4                                      6.1261479541836543e+00
5                                      6.1345171339489992e+00
6                                      8.5687297951697006e-01
7                                      8.5486057577378072e-01
8                                      8.6197412747794799e-01
9                                      8.6054295505289136e-01
10                                     8.5699006809729372e-01
11                                     6.1613518362325506e+00
12                                     7.4107875243184056e+00
13                                     7.2225176305993188e-01
14                                     7.2376717982893291e-01
15                                     8.3559092296036952e-01
16                                     8.7830715448439478e-01
17                                     2.8339428588152540e+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                                     -1.2817615459444820e-01
1                                     -2.0690851888998996e-01
2                                      1.7122830354735541e-01
3                                     -2.1275286697479245e-01
4                                     -1.2614795418365432e-01
5                                     -1.3451713394899922e-01
6                                      1.4312702048302994e-01
7                                      1.4513942422621928e-01
8                                      1.3802587252205201e-01
9                                      1.3945704494710864e-01
10                                     1.4300993190270628e-01
11                                    -1.6135183623255056e-01
12                                    -4.1078752431840559e-01
13                                     2.7774823694006812e-01
14                                     2.7623282017106709e-01
15                                     1.6440907703963048e-01
16                                     1.2169284551560522e-01
17                                     6.6057141184746015e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8759408427795474e+00
1                                      3.9387244946475288e+00
2                                      3.5813354726431914e+00
3                                      3.9073110748534967e+00
4                                      3.8779278309373133e+00
5                                      3.8820132840480275e+00
6                                      9.6512813569695366e-01
7                                      9.6395817796238004e-01
8                                      9.7027752632540398e-01
9                                      9.7268153086037756e-01
10                                     9.6509373204219007e-01
11                                     3.7393911693837412e+00
12                                     3.3531216638342460e+00
13                                     9.2887048637538405e-01
14                                     9.2807067125650589e-01
15                                     9.6891127389491705e-01
16                                     9.6553731014616051e-01
17                                     6.8556852580189798e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8759408427797721e+00
1                                      3.9387244946478104e+00
2                                      3.5813354726434401e+00
3                                      3.9073110748534923e+00
4                                      3.8779278309373941e+00
5                                      3.8820132840483161e+00
6                                      9.6512813569700651e-01
7                                      9.6395817796241634e-01
8                                      9.7027752632541009e-01
9                                      9.7268153086032105e-01
10                                     9.6509373204217475e-01
11                                     3.7393911693836630e+00
12                                     3.3531216638343047e+00
13                                     9.2887048637539515e-01
14                                     9.2807067125651255e-01
15                                     9.6891127389489029e-01
16                                     9.6553731014615185e-01
17                                     6.8556852580190508e-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 282
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671284054034525e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 282
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671284054034525e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849992794585589e+01
   &eCorr [&Type "Double"]      -3.8509959530331428e+00
   &eXC [&Type "Double"]      -9.2700988747618737e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 282
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0036257100000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3922255452800005e+02
$End
$SCF_Timings
   &GeometryIndex 282
   &TOTAL [&Type "Double"]       6.6226599999999998e+00
   &PREP [&Type "Double"]       1.4461570000000001e+00
   &FOCK [&Type "Double"]       4.8371279999999999e+00
   &DENS [&Type "Double"]       5.4141000000000439e-02
   &ETOT [&Type "Double"]       5.3225900000000026e-01
   &POP [&Type "Double"]       9.3904699999999863e-01
   &TRAFO [&Type "Double"]       4.6084999999999710e-02
   &DIIS [&Type "Double"]       6.1764999999999848e-02
   &SOSCF [&Type "Double"]       2.1313299999999868e-01
   &XC [&Type "Double"]       8.3580399999999999e-01
   &FOCKSTART [&Type "Double"]       2.0183999999999092e-02
   &SOLV [&Type "Double"]       5.6151599999999879e-01
   &SOLV_INIT [&Type "Double"]       1.4671400000000001e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.1947999999991907e-02
   &INT_DENS [&Type "Double"]       6.9748000000002808e-02
   &INT_DENSIO [&Type "Double"]       9.5478196999999977e+02
   &INT_FUNC [&Type "Double"]       5.9229999999970140e-03
   &INT_POT [&Type "Double"]       7.3084000000002813e-02
   &INT_POTIO [&Type "Double"]       2.3969999999953195e-03
   &INT_SUM [&Type "Double"]       2.5599999999981193e-04
   &SPLITRIJ [&Type "Double"]       3.2875199999999993e-01
   &COSX [&Type "Double"]       3.6540169999999992e+00
$End
$VdW_Correction
   &GeometryIndex 282
   &vdW [&Type "Double"]      -3.3758881664087421e-02
$End
$Single_Point_Data
   &GeometryIndex 282
   &FinalEnergy [&Type "Double"]      -1.9671621642851167e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 282
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7084906254677144e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7565759672943443e+01
1                                      1.5012073416883513e+01
2                                     -6.6327693086228334e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4363463893840855e+01
1                                     -1.3156428623652495e+01
2                                      8.9734286960236842e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2022957791025881e+00
1                                      1.8556447932310185e+00
2                                      2.3406593874008508e-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 283
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.733426616380    4.062487090404    3.711644665796
              C     -3.464499078871    5.118282423899    2.905182362180
              C     -1.173500971070    3.920901528601    3.422805011753
              C     -1.187888538369    1.644572142610    4.758630753859
              C     -3.449702319825    0.592710409073    5.572290189407
              C     -5.728970988796    1.801249939430    5.049411967142
              H     -7.500435159913    5.003156742129    3.289905841784
              H     -7.493149574993    0.973983644104    5.672270095734
              H     -3.471358379300    6.879351556675    1.860163526479
              H      0.581078872337    0.683622610287    5.138908697031
              H     -3.439935931444   -1.177896020492    6.597001199018
              C      1.255228989466    5.117459009332    2.615052225898
              N      2.701702198407    6.271387185024    4.727014142043
              H      3.022326668987    4.939857878302    6.078177737562
              H      1.594623670347    7.603837099518    5.571782884085
              H      0.981112631213    6.528987742669    1.152464319263
              H      2.809980352833    3.340261339066    1.576777719554
              Cu     5.928708136933    7.814610277381    3.835505299734
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 283
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2814891461517419e-01
1                                     -2.0685704041816333e-01
2                                      1.7026378110714013e-01
3                                     -2.1304756239958600e-01
4                                     -1.2626023494061656e-01
5                                     -1.3469592141039399e-01
6                                      1.4304377174414062e-01
7                                      1.4506409290059730e-01
8                                      1.3792329109688739e-01
9                                      1.3943045160468448e-01
10                                     1.4295935642952795e-01
11                                    -1.6008372668261739e-01
12                                    -4.1163797326771157e-01
13                                     2.7759570493100039e-01
14                                     2.7601830815661976e-01
15                                     1.6350066092088156e-01
16                                     1.2465691767788911e-01
17                                     6.6027503716506786e-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 283
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3402776885937406e-01
1                                     -1.0885736401727009e-01
2                                     -1.7549873503575686e-01
3                                     -1.1129046444271129e-01
4                                     -1.3403942001006630e-01
5                                     -1.3268423372315929e-01
6                                      1.5097675341245653e-01
7                                      1.5078102875038835e-01
8                                      1.5315726298766363e-01
9                                      1.5251574411624813e-01
10                                     1.5094369632832583e-01
11                                    -2.3379309335594556e-01
12                                    -1.6209595562264312e-02
13                                     1.9811129667341065e-01
14                                     2.0015670757148618e-01
15                                     1.4745032400522429e-01
16                                     1.7073652148603524e-01
17                                     5.7157133967552554e-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 283
   &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                                      1.4043094905033990e+00
1                                      1.3956561962072900e+00
2                                      9.7274572478173915e-01
3                                      1.3564570399130589e+00
4                                      9.7305317895624521e-01
5                                      1.3137822847874638e+00
6                                      9.0688036375177339e-01
7                                      1.4254194210216884e+00
8                                      9.7369703433583588e-01
9                                      1.3776831993093104e+00
10                                     9.7284987518558974e-01
11                                     9.6740080761259706e-01
12                                     8.6856809095155285e-01
13                                     9.7776523478428701e-01
14                                     9.4819555775037678e-01
15                                     9.0850849270417611e-01
16                                     9.0397537898605607e-01
17                                     6.3587667282185767e-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                                      6.1281489146151795e+00
1                                      6.2068570404181553e+00
2                                      5.8297362188928536e+00
3                                      6.2130475623995860e+00
4                                      6.1262602349406112e+00
5                                      6.1346959214103904e+00
6                                      8.5695622825585938e-01
7                                      8.5493590709940204e-01
8                                      8.6207670890311205e-01
9                                      8.6056954839531552e-01
10                                     8.5704064357047172e-01
11                                     6.1600837266826094e+00
12                                     7.4116379732677133e+00
13                                     7.2240429506899972e-01
14                                     7.2398169184338035e-01
15                                     8.3649933907911822e-01
16                                     8.7534308232211078e-01
17                                     2.8339724962834932e+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                                     -1.2814891461517952e-01
1                                     -2.0685704041815534e-01
2                                      1.7026378110714635e-01
3                                     -2.1304756239958600e-01
4                                     -1.2626023494061123e-01
5                                     -1.3469592141039044e-01
6                                      1.4304377174414062e-01
7                                      1.4506409290059796e-01
8                                      1.3792329109688795e-01
9                                      1.3943045160468448e-01
10                                     1.4295935642952828e-01
11                                    -1.6008372668260940e-01
12                                    -4.1163797326771334e-01
13                                     2.7759570493100028e-01
14                                     2.7601830815661965e-01
15                                     1.6350066092088178e-01
16                                     1.2465691767788922e-01
17                                     6.6027503716506786e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8758942596928243e+00
1                                      3.9383568891198415e+00
2                                      3.5809472544633660e+00
3                                      3.9070030159224940e+00
4                                      3.8778339081597197e+00
5                                      3.8821056774666864e+00
6                                      9.6513811770432556e-01
7                                      9.6397482038852611e-01
8                                      9.7025444736673350e-01
9                                      9.7246588323442806e-01
10                                     9.6509874172825294e-01
11                                     3.7398593935630462e+00
12                                     3.3528764869412999e+00
13                                     9.2894695262516780e-01
14                                     9.2818482814094727e-01
15                                     9.6914225770470330e-01
16                                     9.6492046214701666e-01
17                                     6.8590250933618790e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8758942596926849e+00
1                                      3.9383568891197251e+00
2                                      3.5809472544633874e+00
3                                      3.9070030159223235e+00
4                                      3.8778339081597331e+00
5                                      3.8821056774665825e+00
6                                      9.6513811770435332e-01
7                                      9.6397482038852367e-01
8                                      9.7025444736672783e-01
9                                      9.7246588323440630e-01
10                                     9.6509874172826882e-01
11                                     3.7398593935631164e+00
12                                     3.3528764869412786e+00
13                                     9.2894695262516036e-01
14                                     9.2818482814094061e-01
15                                     9.6914225770469486e-01
16                                     9.6492046214702865e-01
17                                     6.8590250933622343e-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 283
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671314923010887e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 283
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671314923010887e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853614093729277e+01
   &eCorr [&Type "Double"]      -3.8512660347350534e+00
   &eXC [&Type "Double"]      -9.2704880128464325e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 283
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0037801400000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3878486391299998e+02
$End
$SCF_Timings
   &GeometryIndex 283
   &TOTAL [&Type "Double"]       1.0758243000000000e+01
   &PREP [&Type "Double"]       1.5125360000000001e+00
   &FOCK [&Type "Double"]       8.9419230000000010e+00
   &DENS [&Type "Double"]       1.4118000000000031e-01
   &ETOT [&Type "Double"]       8.8904999999998235e-02
   &POP [&Type "Double"]       1.0153140000000000e+00
   &TRAFO [&Type "Double"]       9.3294000000001542e-02
   &DIIS [&Type "Double"]       2.3972099999999985e-01
   &SOSCF [&Type "Double"]       3.8138600000000045e-01
   &XC [&Type "Double"]       1.7991380000000006e+00
   &FOCKSTART [&Type "Double"]       3.2801999999997111e-02
   &SOLV [&Type "Double"]       1.1467350000000009e+00
   &SOLV_INIT [&Type "Double"]       1.4689200000000002e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.4139100000000315e-01
   &INT_DENS [&Type "Double"]       1.3058900000000051e-01
   &INT_DENSIO [&Type "Double"]       2.8886774839999998e+03
   &INT_FUNC [&Type "Double"]       1.2763999999994002e-02
   &INT_POT [&Type "Double"]       1.1581099999998834e-01
   &INT_POTIO [&Type "Double"]       5.5900000000010941e-03
   &INT_SUM [&Type "Double"]       4.7200000000202635e-04
   &SPLITRIJ [&Type "Double"]       6.1467800000000228e-01
   &COSX [&Type "Double"]       5.7358669999999989e+00
$End
$VdW_Correction
   &GeometryIndex 283
   &vdW [&Type "Double"]      -3.3651641232956914e-02
$End
$Single_Point_Data
   &GeometryIndex 283
   &FinalEnergy [&Type "Double"]      -1.9671651439423217e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 283
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.1275048693161509e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      1.4402921199383866e-05
1                                     -2.0048595736970844e-05
2                                      2.7126794471648012e-05
3                                      2.5381499604256884e-05
4                                      8.7779010901638263e-05
5                                     -9.8293775490420417e-05
6                                      4.1504626604630215e-04
7                                     -3.0075024193059146e-04
8                                     -1.4582957499195906e-04
9                                     -4.8482502060206669e-05
10                                    -5.5216451535951825e-05
11                                     9.7608150403805788e-05
12                                     4.4540190557097476e-05
13                                     1.5456683712735417e-05
14                                     1.3497354645363731e-05
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14                                     2.0002928625425020e-01
15                                     1.4744694529749225e-01
16                                     1.7106027505487620e-01
17                                     5.7136858610123298e-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 286
   &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                                      1.4042576398541247e+00
1                                      1.3953619630086396e+00
2                                      9.7275006509021389e-01
3                                      1.3561504210009536e+00
4                                      9.7317986217640384e-01
5                                      1.3145650449521926e+00
6                                      9.0667954741813450e-01
7                                      1.4247457820007439e+00
8                                      9.7391499176103358e-01
9                                      1.3778155179910316e+00
10                                     9.7289660763773766e-01
11                                     9.6739831878109006e-01
12                                     8.6876979372041641e-01
13                                     9.7793933416054901e-01
14                                     9.4804215533469927e-01
15                                     9.0853003644652741e-01
16                                     9.0407227455971129e-01
17                                     6.3622283128222612e-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                                      6.1282188197813374e+00
1                                      6.2068889338172770e+00
2                                      5.8303157886882557e+00
3                                      6.2126976061703330e+00
4                                      6.1263205941966641e+00
5                                      6.1345456765951525e+00
6                                      8.5694026621865493e-01
7                                      8.5491848764791323e-01
8                                      8.6214242854127665e-01
9                                      8.6069329335426104e-01
10                                     8.5705799984729802e-01
11                                     6.1599891840759691e+00
12                                     7.4116468011153520e+00
13                                     7.2244454522957646e-01
14                                     7.2389078250208039e-01
15                                     8.3684698122372758e-01
16                                     8.7440363781281394e-01
17                                     2.8340038173181558e+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                                     -1.2821881978133742e-01
1                                     -2.0688893381727702e-01
2                                      1.6968421131174427e-01
3                                     -2.1269760617033295e-01
4                                     -1.2632059419666408e-01
5                                     -1.3454567659515249e-01
6                                      1.4305973378134507e-01
7                                      1.4508151235208677e-01
8                                      1.3785757145872335e-01
9                                      1.3930670664573896e-01
10                                     1.4294200015270198e-01
11                                    -1.5998918407596907e-01
12                                    -4.1164680111535201e-01
13                                     2.7755545477042354e-01
14                                     2.7610921749791961e-01
15                                     1.6315301877627242e-01
16                                     1.2559636218718606e-01
17                                     6.5996182681844218e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8757280211028444e+00
1                                      3.9380873340922466e+00
2                                      3.5813610123990465e+00
3                                      3.9073958306938597e+00
4                                      3.8773878174061149e+00
5                                      3.8818102094985942e+00
6                                      9.6513828868984297e-01
7                                      9.6396608781216775e-01
8                                      9.7025726054376393e-01
9                                      9.7243213647748850e-01
10                                     9.6509810218092307e-01
11                                     3.7404828641372561e+00
12                                     3.3534311997218360e+00
13                                     9.2897022617709435e-01
14                                     9.2822277889936056e-01
15                                     9.6919282791700534e-01
16                                     9.6493888967906716e-01
17                                     6.8649502463841117e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8757280211029146e+00
1                                      3.9380873340920139e+00
2                                      3.5813610123990003e+00
3                                      3.9073958306938650e+00
4                                      3.8773878174059115e+00
5                                      3.8818102094982239e+00
6                                      9.6513828868989282e-01
7                                      9.6396608781207349e-01
8                                      9.7025726054370176e-01
9                                      9.7243213647749360e-01
10                                     9.6509810218089609e-01
11                                     3.7404828641371850e+00
12                                     3.3534311997217934e+00
13                                     9.2897022617709579e-01
14                                     9.2822277889935367e-01
15                                     9.6919282791700812e-01
16                                     9.6493888967904884e-01
17                                     6.8649502463847512e-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 286
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671314672251351e+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"]      -1.9671314672251351e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8853092122673985e+01
   &eCorr [&Type "Double"]      -3.8512217196928180e+00
   &eXC [&Type "Double"]      -9.2704313842366801e+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"]      -1.0034760900000000e-01
   &NPoints [&Type "Integer"] 1710
   &SurfaceArea [&Type "Double"]       6.3899910361299999e+02
$End
$SCF_Timings
   &GeometryIndex 286
   &TOTAL [&Type "Double"]       6.5528489999999993e+00
   &PREP [&Type "Double"]       1.4971630000000000e+00
   &FOCK [&Type "Double"]       5.3430770000000010e+00
   &DENS [&Type "Double"]       6.9386000000000614e-02
   &ETOT [&Type "Double"]       3.3301999999999499e-02
   &POP [&Type "Double"]       1.2148459999999996e+00
   &TRAFO [&Type "Double"]       4.6194000000000734e-02
   &DIIS [&Type "Double"]       5.5032000000000192e-02
   &SOSCF [&Type "Double"]       1.7680199999999902e-01
   &XC [&Type "Double"]       8.3618399999999937e-01
   &FOCKSTART [&Type "Double"]       1.9170999999999827e-02
   &SOLV [&Type "Double"]       5.0734300000000054e-01
   &SOLV_INIT [&Type "Double"]       1.3391100000000011e-01
   &INT_BF [&Type "Double"]       7.7787999999991086e-02
   &INT_DENS [&Type "Double"]       7.1792000000002520e-02
   &INT_DENSIO [&Type "Double"]       1.0098114359999996e+03
   &INT_FUNC [&Type "Double"]       7.0069999999908816e-03
   &INT_POT [&Type "Double"]       8.1379000000003199e-02
   &INT_POTIO [&Type "Double"]       2.4770000000007286e-03
   &INT_SUM [&Type "Double"]       6.3500000000038526e-04
   &SPLITRIJ [&Type "Double"]       3.0788800000000038e-01
   &COSX [&Type "Double"]       3.7150330000000018e+00
$End
$VdW_Correction
   &GeometryIndex 286
   &vdW [&Type "Double"]      -3.3651044679043132e-02
$End
$Single_Point_Data
   &GeometryIndex 286
   &FinalEnergy [&Type "Double"]      -1.9671651182698142e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 286
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7112077078588239e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7555399380580464e+01
1                                      1.5043990280435473e+01
2                                     -6.6944607016029922e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4349133873750780e+01
1                                     -1.3188853040899392e+01
2                                      8.9613963661374774e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2062655068296841e+00
1                                      1.8551372395360808e+00
2                                      2.2669356645344851e-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 287
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.728727557324    4.067266430771    3.717648160796
              C     -3.458449476900    5.118638532124    2.909269158819
              C     -1.169692787155    3.914500573221    3.420370194388
              C     -1.187669962420    1.635737339214    4.751722806784
              C     -3.450834914373    0.587864838306    5.567302832589
              C     -5.727828180948    1.803219434793    5.050868318906
              H     -7.494073692270    5.013281492833    3.300863927187
              H     -7.493026588591    0.979318327426    5.675324744057
              H     -3.462515215046    6.881811737191    1.867715485868
              H      0.579583744177    0.670081086992    5.128215406976
              H     -3.443742035539   -1.184595283529    6.588860770052
              C      1.263189018914    5.104523564079    2.610420742219
              N      2.697053106753    6.276631648642    4.723516739817
              H      3.015949467897    4.953631091002    6.083472436077
              H      1.582433257748    7.609998120008    5.556237816133
              H      0.987961286624    6.511724163494    1.143266741944
              H      2.800080286489    3.349000550854    1.602328587875
              Cu     5.922204203525    7.826188950590    3.837583767836
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 287
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2818513449107805e-01
1                                     -2.0676841915020638e-01
2                                      1.6867819083795688e-01
3                                     -2.1296675477936411e-01
4                                     -1.2645230143264907e-01
5                                     -1.3468400447610662e-01
6                                      1.4297903658828348e-01
7                                      1.4501050549117811e-01
8                                      1.3775102262972383e-01
9                                      1.3927907623674329e-01
10                                     1.4288976034027856e-01
11                                    -1.5859075247175980e-01
12                                    -4.1248614537604134e-01
13                                     2.7740362816356190e-01
14                                     2.7590717994421277e-01
15                                     1.6223715937272187e-01
16                                     1.2831894280680212e-01
17                                     6.5967900976576033e-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 287
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3410803888936140e-01
1                                     -1.0912617022449034e-01
2                                     -1.7493136874559756e-01
3                                     -1.1141088972924251e-01
4                                     -1.3414671916624332e-01
5                                     -1.3285666782081584e-01
6                                      1.5094034609758955e-01
7                                      1.5075017334277951e-01
8                                      1.5310368062800450e-01
9                                      1.5252389391455212e-01
10                                     1.5090711921729039e-01
11                                    -2.3439436978520511e-01
12                                    -1.6324119753265975e-02
13                                     1.9801360758486553e-01
14                                     1.9992840288426583e-01
15                                     1.4751229405496402e-01
16                                     1.7209116318624951e-01
17                                     5.7152766320369253e-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 287
   &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                                      1.4042824717122715e+00
1                                      1.3953053746308703e+00
2                                      9.7279558283220924e-01
3                                      1.3561962015809579e+00
4                                      9.7326157531210400e-01
5                                      1.3148503103698992e+00
6                                      9.0629052677951649e-01
7                                      1.4244658058809216e+00
8                                      9.7400545543932393e-01
9                                      1.3780003160421368e+00
10                                     9.7291413863675791e-01
11                                     9.6742851048177925e-01
12                                     8.6785791504201915e-01
13                                     9.7817601171587754e-01
14                                     9.5014703690054714e-01
15                                     9.0863529362597328e-01
16                                     9.0450419617278477e-01
17                                     6.3674017250624482e-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                                      6.1281851344910772e+00
1                                      6.2067684191502082e+00
2                                      5.8313218091620467e+00
3                                      6.2129667547793650e+00
4                                      6.1264523014326446e+00
5                                      6.1346840044761093e+00
6                                      8.5702096341171630e-01
7                                      8.5498949450882211e-01
8                                      8.6224897737027595e-01
9                                      8.6072092376325759e-01
10                                     8.5711023965972144e-01
11                                     6.1585907524717589e+00
12                                     7.4124861453760404e+00
13                                     7.2259637183643799e-01
14                                     7.2409282005578746e-01
15                                     8.3776284062727813e-01
16                                     8.7168105719319799e-01
17                                     2.8340320990234233e+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                                     -1.2818513449107716e-01
1                                     -2.0676841915020816e-01
2                                      1.6867819083795332e-01
3                                     -2.1296675477936500e-01
4                                     -1.2645230143264463e-01
5                                     -1.3468400447610929e-01
6                                      1.4297903658828370e-01
7                                      1.4501050549117789e-01
8                                      1.3775102262972405e-01
9                                      1.3927907623674241e-01
10                                     1.4288976034027856e-01
11                                    -1.5859075247175891e-01
12                                    -4.1248614537604045e-01
13                                     2.7740362816356201e-01
14                                     2.7590717994421254e-01
15                                     1.6223715937272187e-01
16                                     1.2831894280680201e-01
17                                     6.5967900976576743e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

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2                                      3.5810401230057298e+00
3                                      3.9071126984608098e+00
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5                                      3.8818708032802647e+00
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7                                      9.6398238744600628e-01
8                                      9.7022626203901252e-01
9                                      9.7222892962525553e-01
10                                     9.6510729827185449e-01
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14                                     9.2833054352266009e-01
15                                     9.6942288183163061e-01
16                                     9.6441858529971791e-01
17                                     6.8683281814895736e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8756097048754885e+00
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2                                      3.5810401230056632e+00
3                                      3.9071126984607787e+00
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7                                      9.6398238744594911e-01
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15                                     9.6942288183161818e-01
16                                     9.6441858529969549e-01
17                                     6.8683281814897157e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
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$SCF_Energy
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                                                         0

0                                     -1.9671345437449290e+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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   &SurfaceArea [&Type "Double"]       6.3859790342099996e+02
$End
$SCF_Timings
   &GeometryIndex 287
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$VdW_Correction
   &GeometryIndex 287
   &vdW [&Type "Double"]      -3.3578722894148122e-02
$End
$Single_Point_Data
   &GeometryIndex 287
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$End
$SCF_Nuc_Gradient
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8                                     -9.4813407087447480e-05
9                                     -6.0690006610372911e-05
10                                    -3.4406731185533841e-05
11                                     9.2460869311182235e-05
12                                     5.2044023520705842e-05
13                                     1.8412030643091674e-05
14                                     2.4899091202810596e-07
15                                    -1.7596897875244300e-05
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17                                    -2.0204563583004916e-05
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21                                    -3.7910169919345028e-08
22                                    -8.4584863140387819e-06
23                                    -1.5915629021570168e-05
24                                    -1.9830802835614806e-06
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33                                    -4.7862157488654675e-02
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53                                    -1.0568960475698281e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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              H      1.577381704559    7.613102916259    5.551143163820
              H      0.989802933583    6.506047038474    1.140261142236
              H      2.804351940971    3.343275672441    1.606681617980
              Cu     5.919006444493    7.832127963280    3.838562868488
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$SCF_Energy
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                                                         0

0                                     -1.9671345193386428e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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$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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2                                     -9.7747455608304242e-06
3                                     -7.9253590750617202e-06
4                                     -7.2542327142816645e-05
5                                     -3.9808153675144532e-05
6                                     -1.0837148603033545e-04
7                                      1.4504281828677808e-04
8                                      6.0439589278010362e-05
9                                     -2.0246174398518978e-06
10                                     2.6975303625378141e-05
11                                     7.9035859912643240e-06
12                                     1.9239679147188164e-05
13                                    -5.2338854786464022e-06
14                                    -1.4559618797250535e-05
15                                    -1.2140984934328218e-05
16                                     7.6695832981354300e-06
17                                    -1.8345663532807896e-05
18                                    -2.1162610885288669e-06
19                                    -5.9696570802162568e-06
20                                    -1.1574036180284234e-05
21                                     9.2210338976749353e-07
22                                    -7.1135062880811454e-06
23                                    -4.1368730768726958e-06
24                                     9.6120204368084841e-06
25                                     8.1147545892470280e-07
26                                     7.0420635261270040e-06
27                                     3.0417729232030884e-06
28                                    -9.5686481957464272e-06
29                                     2.4674047360599723e-05
30                                     4.2111726102142561e-07
31                                     1.0706106213983222e-07
32                                     2.9264896680113715e-06
33                                    -4.7389135797476854e-02
34                                     5.4052116053428134e-02
35                                     3.0312453514168242e-02
36                                    -1.5989286499019342e-04
37                                     4.8951409067443370e-05
38                                     6.5783584842474163e-05
39                                     2.9666691574506074e-05
40                                     3.5389656581826109e-05
41                                     2.2391595312941517e-05
42                                     3.1794218321268833e-05
43                                    -1.1660173747796946e-05
44                                     2.2116112156943404e-05
45                                    -5.4558323215770380e-05
46                                     7.6817334408393290e-05
47                                     4.0580270468894048e-05
48                                     4.7599913422100126e-02
49                                    -5.4286199297761809e-02
50                                    -3.0465715277793598e-02
51                                     5.9462404995237034e-05
52                                     2.6330898472799171e-05
53                                    -2.3964797867946262e-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 290
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.722531262021    4.076689336703    3.730789640013
              C     -3.450730767042    5.121783592046    2.918790055614
              C     -1.165371615595    3.905859097717    3.416646395789
              C     -1.188246494467    1.621744609392    4.738391632538
              C     -3.453083025665    0.579695089813    5.557573802719
              C     -5.726542943657    1.806872934408    5.054453444424
              H     -7.485402305709    5.031703867825    3.324127152045
              H     -7.493041966041    0.987925593650    5.681772541545
              H     -3.451062970573    6.889127573244    1.884222338795
              H      0.576434782614    0.647924309271    5.105799625591
              H     -3.449863007056   -1.196933610955    6.571901979415
              C      1.272394093256    5.088867491231    2.605870867628
              N      2.684877101579    6.290663383030    4.719736961990
              H      2.999000560793    4.982056922306    6.094692147905
              H      1.557783949416    7.626554321888    5.530792140519
              H      0.998714891869    6.484794417786    1.127097056228
              H      2.820146438998    3.325587265917    1.628399060764
              Cu     5.908418500861    7.847906402737    3.843931794798
$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                                     -1.2819798841197461e-01
1                                     -2.0692723419066716e-01
2                                      1.6815908161318482e-01
3                                     -2.1254066911297542e-01
4                                     -1.2639582010031880e-01
5                                     -1.3455234035698993e-01
6                                      1.4300793873611917e-01
7                                      1.4503487318054553e-01
8                                      1.3769089662193146e-01
9                                      1.3911157263032092e-01
10                                     1.4289131674551814e-01
11                                    -1.5878480091218350e-01
12                                    -4.1245741686435533e-01
13                                     2.7739742821154878e-01
14                                     2.7597988364491022e-01
15                                     1.6195742991333706e-01
16                                     1.2929198472390557e-01
17                                     6.5933386392822868e-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 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                                     -1.3411740706918618e-01
1                                     -1.0929383098816547e-01
2                                     -1.7488910186674023e-01
3                                     -1.1142028239706825e-01
4                                     -1.3414907241905016e-01
5                                     -1.3286114282344208e-01
6                                      1.5094692323119696e-01
7                                      1.5075404789533131e-01
8                                      1.5311782408943964e-01
9                                      1.5253726429152903e-01
10                                     1.5089930175640909e-01
11                                    -2.3382758638767154e-01
12                                    -1.6651651076805329e-02
13                                     1.9801025216237322e-01
14                                     1.9975671648774918e-01
15                                     1.4749478418384065e-01
16                                     1.7242069074868782e-01
17                                     5.7127227018163040e-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 290
   &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                                      1.4042733289111990e+00
1                                      1.3948185568846692e+00
2                                      9.7278241335532800e-01
3                                      1.3554542038744768e+00
4                                      9.7350883891944151e-01
5                                      1.3160702308460679e+00
6                                      9.0597312489812432e-01
7                                      1.4233537933196903e+00
8                                      9.7431256883896034e-01
9                                      1.3782910726730659e+00
10                                     9.7295240633726154e-01
11                                     9.6742734382781459e-01
12                                     8.6802073919971512e-01
13                                     9.7820879654797899e-01
14                                     9.5025793091193456e-01
15                                     9.0866649376914166e-01
16                                     9.0464034781898872e-01
17                                     6.3710713490087434e-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                                      6.1281979884119755e+00
1                                      6.2069272341906645e+00
2                                      5.8318409183868187e+00
3                                      6.2125406691129736e+00
4                                      6.1263958201003170e+00
5                                      6.1345523403569908e+00
6                                      8.5699206126388061e-01
7                                      8.5496512681945425e-01
8                                      8.6230910337806888e-01
9                                      8.6088842736967885e-01
10                                     8.5710868325448142e-01
11                                     6.1587848009121808e+00
12                                     7.4124574168643580e+00
13                                     7.2260257178845144e-01
14                                     7.2402011635509012e-01
15                                     8.3804257008666272e-01
16                                     8.7070801527609420e-01
17                                     2.8340666136071786e+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                                     -1.2819798841197549e-01
1                                     -2.0692723419066450e-01
2                                      1.6815908161318127e-01
3                                     -2.1254066911297365e-01
4                                     -1.2639582010031702e-01
5                                     -1.3455234035699082e-01
6                                      1.4300793873611939e-01
7                                      1.4503487318054575e-01
8                                      1.3769089662193112e-01
9                                      1.3911157263032115e-01
10                                     1.4289131674551858e-01
11                                    -1.5878480091218083e-01
12                                    -4.1245741686435800e-01
13                                     2.7739742821154856e-01
14                                     2.7597988364490988e-01
15                                     1.6195742991333728e-01
16                                     1.2929198472390580e-01
17                                     6.5933386392821447e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8752347033761385e+00
1                                      3.9371823605735123e+00
2                                      3.5811921719970687e+00
3                                      3.9080796931235673e+00
4                                      3.8765391459131671e+00
5                                      3.8816178935257142e+00
6                                      9.6514145504958870e-01
7                                      9.6397263607454731e-01
8                                      9.7022265526553020e-01
9                                      9.7219474158003916e-01
10                                     9.6510196792077962e-01
11                                     3.7420657051054018e+00
12                                     3.3537537598867324e+00
13                                     9.2904580210675447e-01
14                                     9.2840650684140802e-01
15                                     9.6939631145798266e-01
16                                     9.6452342269556113e-01
17                                     6.8756124633479487e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8752347033762398e+00
1                                      3.9371823605737024e+00
2                                      3.5811921719970661e+00
3                                      3.9080796931234492e+00
4                                      3.8765391459132186e+00
5                                      3.8816178935255774e+00
6                                      9.6514145504962134e-01
7                                      9.6397263607449646e-01
8                                      9.7022265526556961e-01
9                                      9.7219474158000418e-01
10                                     9.6510196792084113e-01
11                                     3.7420657051052135e+00
12                                     3.3537537598867271e+00
13                                     9.2904580210674148e-01
14                                     9.2840650684140469e-01
15                                     9.6939631145795913e-01
16                                     9.6452342269552660e-01
17                                     6.8756124633475935e-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 290
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671344981036184e+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"]      -1.9671344981036184e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8856162894241749e+01
   &eCorr [&Type "Double"]      -3.8514444751755512e+00
   &eXC [&Type "Double"]      -9.2707607369417303e+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"]      -1.0031808900000000e-01
   &NPoints [&Type "Integer"] 1710
   &SurfaceArea [&Type "Double"]       6.3895601291000003e+02
$End
$SCF_Timings
   &GeometryIndex 290
   &TOTAL [&Type "Double"]       5.1534089999999999e+00
   &PREP [&Type "Double"]       1.3307480000000000e+00
   &FOCK [&Type "Double"]       4.1209710000000008e+00
   &DENS [&Type "Double"]       4.4755000000001210e-02
   &ETOT [&Type "Double"]       2.8719000000000605e-02
   &POP [&Type "Double"]       8.5728099999999952e-01
   &TRAFO [&Type "Double"]       3.9517000000000024e-02
   &DIIS [&Type "Double"]       4.7308999999999823e-02
   &SOSCF [&Type "Double"]       1.4697399999999883e-01
   &XC [&Type "Double"]       7.4578500000000059e-01
   &FOCKSTART [&Type "Double"]       1.9346000000000307e-02
   &SOLV [&Type "Double"]       4.0194999999999981e-01
   &SOLV_INIT [&Type "Double"]       9.1530000000000111e-02
   &INT_BF [&Type "Double"]       4.8044999999993898e-02
   &INT_DENS [&Type "Double"]       4.4042000000003689e-02
   &INT_DENSIO [&Type "Double"]       8.2954880900000001e+02
   &INT_FUNC [&Type "Double"]       4.7989999999922262e-03
   &INT_POT [&Type "Double"]       4.3124000000001494e-02
   &INT_POTIO [&Type "Double"]       1.8600000000019712e-03
   &INT_SUM [&Type "Double"]       5.8999999999986841e-04
   &SPLITRIJ [&Type "Double"]       2.7087400000000050e-01
   &COSX [&Type "Double"]       3.1367929999999999e+00
$End
$VdW_Correction
   &GeometryIndex 290
   &vdW [&Type "Double"]      -3.3580155029496697e-02
$End
$Single_Point_Data
   &GeometryIndex 290
   &FinalEnergy [&Type "Double"]      -1.9671680782586479e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 290
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7119398599723112e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7523404965544998e+01
1                                      1.5103734823953458e+01
2                                     -6.6737882997465958e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4318011797939295e+01
1                                     -1.3244854398198923e+01
2                                      8.8764169081275268e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.2053931676057026e+00
1                                      1.8588804257545348e+00
2                                      2.2026286083809310e-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     -5.721206029040    4.076116335673    3.729716407258
              C     -3.449126123032    5.120418383147    2.917478933849
              C     -1.164069388769    3.904141167319    3.415862030738
              C     -1.187531963481    1.620478487425    4.738377868875
              C     -3.452647575988    0.579222015175    5.557797252527
              C     -5.725802244640    1.806748090270    5.054146938762
              H     -7.483838754420    5.031395302040    3.322641820932
              H     -7.492519761466    0.988415375721    5.681653143659
              H     -3.449002992603    6.887412878047    1.882314046098
              H      0.576908699650    0.646380076028    5.106204406238
              H     -3.449883981166   -1.197064696141    6.572725883773
              C      1.274007105991    5.086319935458    2.604810432884
              N      2.686656839755    6.288508095254    4.718342105438
              H      3.000412267302    4.980294604260    6.093755379089
              H      1.559827060329    7.624929991513    5.528888742030
              H      1.000721106480    6.481809594713    1.125551081122
              H      2.798392068038    3.348576559246    1.642547887781
              Cu     5.910597628622    7.844720402865    3.842174277267
$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                                     -1.2817524184070361e-01
1                                     -2.0678248327283644e-01
2                                      1.6717859950534120e-01
3                                     -2.1288326141164937e-01
4                                     -1.2644188900382680e-01
5                                     -1.3469215084129704e-01
6                                      1.4292163600638541e-01
7                                      1.4496200556631367e-01
8                                      1.3759096904047707e-01
9                                      1.3908156090786039e-01
10                                     1.4284753517990301e-01
11                                    -1.5726562175841341e-01
12                                    -4.1326740010349461e-01
13                                     2.7724793390125702e-01
14                                     2.7579421770600243e-01
15                                     1.6104677421019009e-01
16                                     1.3177434463326221e-01
17                                     6.5906247157506570e-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                                     -1.3418480849237824e-01
1                                     -1.0940949766997576e-01
2                                     -1.7432339528417895e-01
3                                     -1.1151591831837049e-01
4                                     -1.3423071430116718e-01
5                                     -1.3299380050552312e-01
6                                      1.5090620084956252e-01
7                                      1.5072399501724887e-01
8                                      1.5306511597005967e-01
9                                      1.5254065511513881e-01
10                                     1.5087322838724238e-01
11                                    -2.3467260219229580e-01
12                                    -1.6485829095418403e-02
13                                     1.9795730902578335e-01
14                                     1.9966522732958081e-01
15                                     1.4758245837385697e-01
16                                     1.7306481610718860e-01
17                                     5.7143755968345289e-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"] 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                                      1.4042771052657568e+00
1                                      1.3947387434068355e+00
2                                      9.7285017452273137e-01
3                                      1.3554601216740596e+00
4                                      9.7358336028538972e-01
5                                      1.3163019727673577e+00
6                                      9.0568914681191559e-01
7                                      1.4230625481247123e+00
8                                      9.7442594615484435e-01
9                                      1.3784725801750288e+00
10                                     9.7295739303374940e-01
11                                     9.6747040221186897e-01
12                                     8.6708362202624800e-01
13                                     9.7840237894676996e-01
14                                     9.5237697806866695e-01
15                                     9.0877034933651990e-01
16                                     9.0505796219731249e-01
17                                     6.3761572045050285e-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                                      6.1281752418407054e+00
1                                      6.2067824832728364e+00
2                                      5.8328214004946553e+00
3                                      6.2128832614116503e+00
4                                      6.1264418890038348e+00
5                                      6.1346921508412979e+00
6                                      8.5707836399361481e-01
7                                      8.5503799443368644e-01
8                                      8.6240903095952248e-01
9                                      8.6091843909213994e-01
10                                     8.5715246482009688e-01
11                                     6.1572656217584134e+00
12                                     7.4132674001034919e+00
13                                     7.2275206609874276e-01
14                                     7.2420578229399757e-01
15                                     8.3895322578980980e-01
16                                     8.6822565536673779e-01
17                                     2.8340937528424931e+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                                     -1.2817524184070539e-01
1                                     -2.0678248327283644e-01
2                                      1.6717859950534475e-01
3                                     -2.1288326141165026e-01
4                                     -1.2644188900383480e-01
5                                     -1.3469215084129793e-01
6                                      1.4292163600638519e-01
7                                      1.4496200556631356e-01
8                                      1.3759096904047752e-01
9                                      1.3908156090786006e-01
10                                     1.4284753517990312e-01
11                                    -1.5726562175841341e-01
12                                    -4.1326740010349194e-01
13                                     2.7724793390125724e-01
14                                     2.7579421770600243e-01
15                                     1.6104677421019020e-01
16                                     1.3177434463326221e-01
17                                     6.5906247157506925e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8750770562105501e+00
1                                      3.9366113880842937e+00
2                                      3.5809019475083339e+00
3                                      3.9077660183257983e+00
4                                      3.8763691740352328e+00
5                                      3.8816936118518743e+00
6                                      9.6515482113813655e-01
7                                      9.6398798464232027e-01
8                                      9.7019508647843666e-01
9                                      9.7199458168410413e-01
10                                     9.6510372555144974e-01
11                                     3.7425597325025430e+00
12                                     3.3534744592644845e+00
13                                     9.2912541609113375e-01
14                                     9.2850503782595462e-01
15                                     9.6961963113715044e-01
16                                     9.6410615063939409e-01
17                                     6.8789890356275407e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8750770562103245e+00
1                                      3.9366113880844118e+00
2                                      3.5809019475084867e+00
3                                      3.9077660183259555e+00
4                                      3.8763691740352240e+00
5                                      3.8816936118518042e+00
6                                      9.6515482113809148e-01
7                                      9.6398798464227087e-01
8                                      9.7019508647848907e-01
9                                      9.7199458168409902e-01
10                                     9.6510372555143564e-01
11                                     3.7425597325026141e+00
12                                     3.3534744592645893e+00
13                                     9.2912541609115018e-01
14                                     9.2850503782596161e-01
15                                     9.6961963113715033e-01
16                                     9.6410615063941774e-01
17                                     6.8789890356283934e-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 291
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671375235507765e+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"]      -1.9671375235507765e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859828896323506e+01
   &eCorr [&Type "Double"]      -3.8517154708954369e+00
   &eXC [&Type "Double"]      -9.2711544367218949e+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"]      -1.0033619400000000e-01
   &NPoints [&Type "Integer"] 1711
   &SurfaceArea [&Type "Double"]       6.3859588126200003e+02
$End
$SCF_Timings
   &GeometryIndex 291
   &TOTAL [&Type "Double"]       1.1394437000000000e+01
   &PREP [&Type "Double"]       1.4260310000000000e+00
   &FOCK [&Type "Double"]       9.7508319999999955e+00
   &DENS [&Type "Double"]       1.2728200000000278e-01
   &ETOT [&Type "Double"]       7.3917999999999040e-02
   &POP [&Type "Double"]       9.9785900000000005e-01
   &TRAFO [&Type "Double"]       8.7929999999999175e-02
   &DIIS [&Type "Double"]       2.2733700000000034e-01
   &SOSCF [&Type "Double"]       3.5728999999999944e-01
   &XC [&Type "Double"]       1.6580300000000006e+00
   &FOCKSTART [&Type "Double"]       3.3111000000000779e-02
   &SOLV [&Type "Double"]       1.7831829999999971e+00
   &SOLV_INIT [&Type "Double"]       1.0091400000000017e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.2446199999999497e-01
   &INT_DENS [&Type "Double"]       1.0814799999999192e-01
   &INT_DENSIO [&Type "Double"]       3.1492413989999995e+03
   &INT_FUNC [&Type "Double"]       1.1592999999995524e-02
   &INT_POT [&Type "Double"]       9.6967000000026005e-02
   &INT_POTIO [&Type "Double"]       4.9610000000019916e-03
   &INT_SUM [&Type "Double"]       8.6799999999920274e-04
   &SPLITRIJ [&Type "Double"]       6.1026700000000167e-01
   &COSX [&Type "Double"]       5.9417149999999985e+00
$End
$VdW_Correction
   &GeometryIndex 291
   &vdW [&Type "Double"]      -3.3534742787665481e-02
$End
$Single_Point_Data
   &GeometryIndex 291
   &FinalEnergy [&Type "Double"]      -1.9671710582935641e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 291
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0888907046123443e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.4161224393709941e-06
1                                     -3.0698183955604760e-05
2                                      2.0361486677771729e-05
3                                      3.7156732375503770e-05
4                                      3.3864854327020491e-06
5                                     -1.1344536631309213e-04
6                                      2.4958972837229297e-04
7                                     -1.2746831918349511e-04
8                                     -7.3561886702945494e-05
9                                     -4.2589016052361638e-05
10                                    -1.4088890507710748e-05
11                                     8.3759845221506414e-05
12                                     5.1375537777745636e-05
13                                     9.9556553745403040e-06
14                                     3.2178473940152480e-06
15                                    -2.1421931848993622e-05
16                                     2.1375954530760387e-05
17                                    -2.1459562024683451e-05
18                                     8.1081249460984955e-06
19                                    -1.5491544770232090e-06
20                                    -1.4232671918354339e-05
21                                     1.5351663720335456e-06
22                                    -7.9912324492223310e-06
23                                    -1.3070533023156370e-05
24                                    -4.5611789682711780e-07
25                                    -2.6232576640125680e-06
26                                    -3.9743625414483455e-06
27                                    -1.0922245330392789e-05
28                                    -1.6319202815058250e-06
29                                    -3.8315661360534265e-06
30                                     1.7919711187129108e-06
31                                     8.2778358633423020e-07
32                                    -2.8320564603620773e-07
33                                    -4.7098277282106284e-02
34                                     5.3678345612222726e-02
35                                     2.9892796310792794e-02
36                                    -6.8114106052490336e-07
37                                    -3.5667816839354073e-04
38                                    -2.0338144230493691e-04
39                                     2.7036157203439261e-05
40                                     2.8794814001686025e-05
41                                     2.2594044501261800e-05
42                                    -6.9205120733864637e-05
43                                     1.9191654394847500e-05
44                                    -2.4517801917382564e-05
45                                     1.4780409605238756e-04
46                                    -1.5077021919929733e-04
47                                    -6.2470162427159847e-05
48                                     4.6639811737352176e-02
49                                    -5.3097607866134620e-02
50                                    -2.9473105997627973e-02
51                                     8.0759488812911498e-05
52                                     2.9229113350505496e-05
53                                    -1.5395160382112997e-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     -5.719821745659    4.078269425775    3.732749527616
              C     -3.447258737062    5.121287928907    2.920231144882
              C     -1.162999185128    3.902236950330    3.415637608856
              C     -1.187822558886    1.617157837066    4.735577196378
              C     -3.453442376717    0.577115773902    5.555336832644
              C     -5.725710290779    1.807438625609    5.054716960558
              H     -7.481832395249    5.035680723687    3.327945807305
              H     -7.492783838882    0.990208518128    5.682669590551
              H     -3.446131691639    6.889355996801    1.886901814418
              H      0.575975630320    0.641050138597    5.101309975934
              H     -3.451703792510   -1.200271776810    6.568345107649
              C      1.276446881964    5.082248834078    2.603864674795
              N      2.684053031084    6.292166682609    4.717318914383
              H      2.996950600322    4.987687613705    6.096466276470
              H      1.554313727113    7.629109043126    5.522734505650
              H      1.003282242903    6.475039320907    1.121755812167
              H      2.802979375094    3.342654030625    1.648375675906
              Cu     5.907399085273    7.850386930971    3.843051212158
$End
$SCF_Energy
   &GeometryIndex 292
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671374925094078e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 292
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671374925094078e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859686198747809e+01
   &eCorr [&Type "Double"]      -3.8516983870896202e+00
   &eXC [&Type "Double"]      -9.2711384585837436e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 292
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032349100000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3869690116400000e+02
$End
$SCF_Timings
   &GeometryIndex 292
   &TOTAL [&Type "Double"]       5.6384960000000000e+00
   &PREP [&Type "Double"]       1.4735799999999999e+00
   &FOCK [&Type "Double"]       4.5134319999999990e+00
   &DENS [&Type "Double"]       5.3630000000000067e-02
   &ETOT [&Type "Double"]       3.1435000000000102e-02
   &POP [&Type "Double"]       1.0000000001397780e-06
   &TRAFO [&Type "Double"]       4.0963999999999778e-02
   &DIIS [&Type "Double"]       5.2959999999999674e-02
   &SOSCF [&Type "Double"]       1.7557599999999995e-01
   &XC [&Type "Double"]       8.2769699999999924e-01
   &FOCKSTART [&Type "Double"]       2.0306999999999409e-02
   &SOLV [&Type "Double"]       4.5320700000000036e-01
   &SOLV_INIT [&Type "Double"]       1.1035500000000020e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999993913775e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.4835000000003742e-02
   &INT_DENS [&Type "Double"]       5.7552999999998189e-02
   &INT_DENSIO [&Type "Double"]       9.1549057499999969e+02
   &INT_FUNC [&Type "Double"]       4.7549999999958459e-03
   &INT_POT [&Type "Double"]       7.1509000000001155e-02
   &INT_POTIO [&Type "Double"]       1.8529999999956637e-03
   &INT_SUM [&Type "Double"]       3.7100000000034328e-04
   &SPLITRIJ [&Type "Double"]       3.2395200000000002e-01
   &COSX [&Type "Double"]       3.3447179999999994e+00
$End
$VdW_Correction
   &GeometryIndex 292
   &vdW [&Type "Double"]      -3.3534021762644813e-02
$End
$Single_Point_Data
   &GeometryIndex 292
   &FinalEnergy [&Type "Double"]      -1.9671710265311704e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 292
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0865966502890724e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6582285311367588e-05
1                                     -4.6156219689357875e-05
2                                     -3.1736850703110721e-06
3                                      1.2711681117045354e-05
4                                     -1.8114904949673956e-05
5                                     -8.7889108574387828e-05
6                                      1.1931173887508360e-04
7                                     -1.8919004118293217e-05
8                                     -2.7362366659991716e-06
9                                     -3.5529858523073777e-05
10                                     8.8463766055673319e-06
11                                     6.3778480811871205e-05
12                                     4.4481023647266135e-05
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0                                     -1.9671375309854461e+03
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$Single_Point_Data
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              H      1.021853619469    6.431851632447    1.096221415948
              H      2.831219081017    3.310207145000    1.692079802081
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                                                         0

0                                     -1.9671375310390529e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$VdW_Correction
   &GeometryIndex 295
   &vdW [&Type "Double"]      -3.3545994959715643e-02
$End
$Single_Point_Data
   &GeometryIndex 295
   &FinalEnergy [&Type "Double"]      -1.9671710785881780e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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12                                     4.3762443950764557e-05
13                                    -2.9006408245996456e-05
14                                     3.7103651714212572e-05
15                                    -6.8619453970482315e-06
16                                     2.4886324105849857e-05
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23                                    -9.9981141857500698e-06
24                                    -7.4020410441487058e-06
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29                                    -1.3420343652634090e-05
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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     -5.684438284334    4.125589041228    3.809107138036
              C     -3.403769806637    5.138551424804    2.984058257732
              C     -1.139216374909    3.854987284232    3.407341042655
              C     -1.193541827630    1.536247101900    4.664608955057
              C     -3.469185970165    0.523840184110    5.494241654646
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              H     -7.494535240928    1.024621752717    5.704281917319
              H     -3.380729469249    6.932387100534    1.995921231720
              H      0.554725490746    0.514400830716    4.972971846749
              H     -3.491206679529   -1.281274764055    6.456690361924
              C      1.312953511001    5.015523784664    2.603697436508
              N      2.618339179655    6.383945118123    4.688596067508
              H      2.882924322642    5.174268465533    6.161289299880
              H      1.439393344908    7.755044684030    5.355775811121
              H      1.079585448836    6.307546707378    1.026379565114
              H      2.895948213527    3.236028119724    1.831056698510
              Cu     5.855551131448    7.926310205097    3.849516570228
$End
$SCF_Energy
   &GeometryIndex 296
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671375084323618e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 296
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671375084323618e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8859087803153102e+01
   &eCorr [&Type "Double"]      -3.8516630674904446e+00
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   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0022225400000000e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.4038043696099999e+02
$End
$SCF_Timings
   &GeometryIndex 296
   &TOTAL [&Type "Double"]       8.9367199999999993e+00
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   &FOCK [&Type "Double"]       7.2843230000000014e+00
   &DENS [&Type "Double"]       1.0810100000000133e-01
   &ETOT [&Type "Double"]       6.4168000000000891e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
   &TRAFO [&Type "Double"]       8.9413000000000409e-02
   &DIIS [&Type "Double"]       2.9361599999999921e-01
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   &XC [&Type "Double"]       1.4489849999999995e+00
   &FOCKSTART [&Type "Double"]       3.0739999999998657e-02
   &SOLV [&Type "Double"]       7.6005399999999845e-01
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   &INT_PREP [&Type "Double"]       3.0000000013075123e-06
   &INT_BF [&Type "Double"]       7.9353000000004226e-02
   &INT_DENS [&Type "Double"]       7.6254000000006705e-02
   &INT_DENSIO [&Type "Double"]       2.0139794649999994e+03
   &INT_FUNC [&Type "Double"]       7.6759999999906903e-03
   &INT_POT [&Type "Double"]       7.6497000000004256e-02
   &INT_POTIO [&Type "Double"]       3.9190000000082215e-03
   &INT_SUM [&Type "Double"]       1.6950000000006682e-03
   &SPLITRIJ [&Type "Double"]       5.3171599999999986e-01
   &COSX [&Type "Double"]       5.0420079999999992e+00
$End
$VdW_Correction
   &GeometryIndex 296
   &vdW [&Type "Double"]      -3.3543969743127393e-02
$End
$Single_Point_Data
   &GeometryIndex 296
   &FinalEnergy [&Type "Double"]      -1.9671710524021048e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 296
   &NAtoms [&Type "Integer"] 18
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1                                     -3.4786156663162439e-05
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4                                      9.1477728379589016e-05
5                                      3.0307526586320291e-05
6                                     -5.7246122666342931e-05
7                                     -1.5183980057496631e-07
8                                     -1.0564604532605783e-04
9                                      5.9388012016549059e-05
10                                    -5.0487807696909240e-05
11                                     5.5323082506710135e-05
12                                     4.5854304038394679e-05
13                                    -1.3706163707261987e-05
14                                     4.6240899504752602e-05
15                                    -5.4173576101972792e-06
16                                     2.8998989438620848e-05
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19                                    -3.9278134505751872e-06
20                                    -2.7111792677662352e-06
21                                    -9.4499196992873461e-07
22                                    -6.0050417508265857e-06
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51                                    -1.0667792441032315e-04
52                                    -7.0644292174527976e-06
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 297
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              N      2.622190705492    6.385958275065    4.688046096367
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              H      1.447369313888    7.760617387614    5.355021249268
              H      1.077588095508    6.308331731356    1.028621826716
              H      2.891882858032    3.237262385024    1.829622891572
              Cu     5.861861887835    7.919674940633    3.841747677737
$End
$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                                     -1.2799887084159600e-01
1                                     -2.0816746863491709e-01
2                                      1.6737625106449006e-01
3                                     -2.0999944526821412e-01
4                                     -1.2614094764392991e-01
5                                     -1.3416953939479903e-01
6                                      1.4296770390459357e-01
7                                      1.4504593680390609e-01
8                                      1.3751487196616963e-01
9                                      1.3791570029908651e-01
10                                     1.4287489154045452e-01
11                                    -1.6103243853733584e-01
12                                    -4.1306706804452720e-01
13                                     2.7749094937362018e-01
14                                     2.7598848659439557e-01
15                                     1.6169719135844418e-01
16                                     1.3279060248670782e-01
17                                     6.5891319297363182e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 297
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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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9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3431170415657512e-01
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2                                     -1.7418956450417422e-01
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4                                     -1.3418140803736200e-01
5                                     -1.3292442614055933e-01
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8                                      1.5314250529613571e-01
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11                                    -2.3438606055795308e-01
12                                    -1.7088257631025172e-02
13                                     1.9841975724141225e-01
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15                                     1.4752673308946729e-01
16                                     1.7342726383331286e-01
17                                     5.7103954042189997e-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                                      1.4050106369939879e+00
1                                      1.3913615271134137e+00
2                                      9.7274552059261343e-01
3                                      1.3480424676655900e+00
4                                      9.7541268722119900e-01
5                                      1.3245210953035573e+00
6                                      9.0387594321570686e-01
7                                      1.4169458252914833e+00
8                                      9.7542438806253950e-01
9                                      1.3809397135438033e+00
10                                     9.7317688291339666e-01
11                                     9.6751056562406235e-01
12                                     8.6729623565004232e-01
13                                     9.7758827335648824e-01
14                                     9.5470187554344332e-01
15                                     9.0880481707502347e-01
16                                     9.0542850670403496e-01
17                                     6.3776620042100496e-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                                      6.1279988708415951e+00
1                                      6.2081674686349242e+00
2                                      5.8326237489355082e+00
3                                      6.2099994452682186e+00
4                                      6.1261409476439379e+00
5                                      6.1341695393948044e+00
6                                      8.5703229609540610e-01
7                                      8.5495406319609457e-01
8                                      8.6248512803382926e-01
9                                      8.6208429970091360e-01
10                                     8.5712510845954504e-01
11                                     6.1610324385373385e+00
12                                     7.4130670680445281e+00
13                                     7.2250905062637993e-01
14                                     7.2401151340560443e-01
15                                     8.3830280864155626e-01
16                                     8.6720939751329207e-01
17                                     2.8341086807026350e+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                                     -1.2799887084159511e-01
1                                     -2.0816746863492419e-01
2                                      1.6737625106449183e-01
3                                     -2.0999944526821857e-01
4                                     -1.2614094764393791e-01
5                                     -1.3416953939480436e-01
6                                      1.4296770390459390e-01
7                                      1.4504593680390543e-01
8                                      1.3751487196617074e-01
9                                      1.3791570029908640e-01
10                                     1.4287489154045496e-01
11                                    -1.6103243853733851e-01
12                                    -4.1306706804452809e-01
13                                     2.7749094937362007e-01
14                                     2.7598848659439557e-01
15                                     1.6169719135844374e-01
16                                     1.3279060248670793e-01
17                                     6.5891319297364959e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8722923934130531e+00
1                                      3.9312418402046401e+00
2                                      3.5791747437439838e+00
3                                      3.9153671563825618e+00
4                                      3.8729920624363494e+00
5                                      3.8810931431013049e+00
6                                      9.6510603555434649e-01
7                                      9.6395350125340173e-01
8                                      9.6999194578302816e-01
9                                      9.7205719994650353e-01
10                                     9.6510056600100569e-01
11                                     3.7470508773664193e+00
12                                     3.3533738484213256e+00
13                                     9.2875178945705994e-01
14                                     9.2869544724012432e-01
15                                     9.6855494701832756e-01
16                                     9.6497772338091170e-01
17                                     6.8907840690938826e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8722923934128470e+00
1                                      3.9312418402044562e+00
2                                      3.5791747437439350e+00
3                                      3.9153671563825965e+00
4                                      3.8729920624363414e+00
5                                      3.8810931431011353e+00
6                                      9.6510603555433871e-01
7                                      9.6395350125338131e-01
8                                      9.6999194578298187e-01
9                                      9.7205719994650197e-01
10                                     9.6510056600105698e-01
11                                     3.7470508773664690e+00
12                                     3.3533738484213558e+00
13                                     9.2875178945705672e-01
14                                     9.2869544724014652e-01
15                                     9.6855494701832812e-01
16                                     9.6497772338094012e-01
17                                     6.8907840690950195e-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 297
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671375460664030e+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"]      -1.9671375460664030e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8858972354397338e+01
   &eCorr [&Type "Double"]      -3.8516522517937686e+00
   &eXC [&Type "Double"]      -9.2710624606191104e+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"]      -1.0023768900000000e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.4040183958600005e+02
$End
$SCF_Timings
   &GeometryIndex 297
   &TOTAL [&Type "Double"]       1.2741683999999999e+01
   &PREP [&Type "Double"]       1.4095059999999999e+00
   &FOCK [&Type "Double"]       1.0797782000000002e+01
   &DENS [&Type "Double"]       6.6883999999998167e-02
   &ETOT [&Type "Double"]       4.1477999999998350e-02
   &POP [&Type "Double"]       2.6221400000000017e+00
   &TRAFO [&Type "Double"]       3.7868999999998820e-02
   &DIIS [&Type "Double"]       6.0840999999999923e-02
   &SOSCF [&Type "Double"]       2.3898200000000092e-01
   &XC [&Type "Double"]       3.7339159999999980e+00
   &FOCKSTART [&Type "Double"]       7.0943300000000176e-01
   &SOLV [&Type "Double"]       5.8987100000000314e-01
   &SOLV_INIT [&Type "Double"]       1.2025100000000011e-01
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       7.5831000000009308e-02
   &INT_DENS [&Type "Double"]       7.0858000000006527e-02
   &INT_DENSIO [&Type "Double"]       2.8199244219999996e+03
   &INT_FUNC [&Type "Double"]       6.7199999999991711e-03
   &INT_POT [&Type "Double"]       7.2624999999994611e-02
   &INT_POTIO [&Type "Double"]       2.7999999999970271e-03
   &INT_SUM [&Type "Double"]       8.6600000000025545e-04
   &SPLITRIJ [&Type "Double"]       4.0918500000000102e-01
   &COSX [&Type "Double"]       5.6694519999999962e+00
$End
$VdW_Correction
   &GeometryIndex 297
   &vdW [&Type "Double"]      -3.3536603113584154e-02
$End
$Single_Point_Data
   &GeometryIndex 297
   &FinalEnergy [&Type "Double"]      -1.9671710826695166e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 297
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7069244756717974e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7347806897274232e+01
1                                      1.5376422081019822e+01
2                                     -7.0180407470682826e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4176447852107287e+01
1                                     -1.3467865466368202e+01
2                                      9.0473885152436617e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1713590451669447e+00
1                                      1.9085566146516193e+00
2                                      2.0293477681753791e-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 298
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.684777749353    4.123094116649    3.806766000053
              C     -3.403416711787    5.137464431828    2.985474526210
              C     -1.138528842445    3.855178602698    3.411738317501
              C     -1.193677282084    1.536065950666    4.668158719593
              C     -3.470062993227    0.522138146877    5.493959196540
              C     -5.720719353637    1.815860655792    5.065345849694
              H     -7.431519358967    5.128601209165    3.456128774320
              H     -7.496003519203    1.020329916593    5.698015791752
              H     -3.379931013430    6.931613390540    1.997879492680
              H      0.554618858282    0.514837023500    4.978614525029
              H     -3.492451288890   -1.283323068445    6.455782684174
              C      1.313443849834    5.014783444010    2.605958218342
              N      2.624025977972    6.383760721911    4.686904223898
              H      2.888264798305    5.176805049288    6.161922629715
              H      1.449467810133    7.758904454823    5.353344204107
              H      1.079683736939    6.305299902090    1.027387752697
              H      2.869365337323    3.260945567776    1.841253216107
              Cu     5.864111705794    7.916463082250    3.840354515908
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 298
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2796178731268260e-01
1                                     -2.0796150943399194e-01
2                                      1.6634931338308689e-01
3                                     -2.1021877704029635e-01
4                                     -1.2618690411473388e-01
5                                     -1.3428912007836136e-01
6                                      1.4289093672636799e-01
7                                      1.4498596571944922e-01
8                                      1.3741480385416249e-01
9                                      1.3791075881677739e-01
10                                     1.4282996642199786e-01
11                                    -1.5955752948597191e-01
12                                    -4.1380758486548341e-01
13                                     2.7734549306412570e-01
14                                     2.7582825253786547e-01
15                                     1.6080650182037193e-01
16                                     1.3499674614880963e-01
17                                     6.5862447383810618e-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 298
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3438237892979821e-01
1                                     -1.0966918645336587e-01
2                                     -1.7358311981562302e-01
3                                     -1.1135682895797139e-01
4                                     -1.3425733302938880e-01
5                                     -1.3303995409329872e-01
6                                      1.5084851250340581e-01
7                                      1.5072028712224239e-01
8                                      1.5309490824002969e-01
9                                      1.5249302000171872e-01
10                                     1.5086402005504940e-01
11                                    -2.3502423172977949e-01
12                                    -1.6897618145279125e-02
13                                     1.9837165044035487e-01
14                                     1.9934466784258642e-01
15                                     1.4763428311044291e-01
16                                     1.7364406890302653e-01
17                                     5.7119523293530250e-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 298
   &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                                      1.4050578049997766e+00
1                                      1.3912747570286517e+00
2                                      9.7281242108391019e-01
3                                      1.3479144094741782e+00
4                                      9.7550688025887011e-01
5                                      1.3247350956706305e+00
6                                      9.0364564221744048e-01
7                                      1.4166129564807888e+00
8                                      9.7556819201938616e-01
9                                      1.3810459405548778e+00
10                                     9.7320888866319111e-01
11                                     9.6754823790271816e-01
12                                     8.6630847084002449e-01
13                                     9.7775740014400558e-01
14                                     9.5682789202058072e-01
15                                     9.0890929274084442e-01
16                                     9.0582798380480123e-01
17                                     6.3827034669419302e-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                                      6.1279617873126817e+00
1                                      6.2079615094339911e+00
2                                      5.8336506866169113e+00
3                                      6.2102187770402892e+00
4                                      6.1261869041147321e+00
5                                      6.1342891200783578e+00
6                                      8.5710906327363157e-01
7                                      8.5501403428055167e-01
8                                      8.6258519614583729e-01
9                                      8.6208924118322217e-01
10                                     8.5717003357800203e-01
11                                     6.1595575294859719e+00
12                                     7.4138075848654790e+00
13                                     7.2265450693587452e-01
14                                     7.2417174746213431e-01
15                                     8.3919349817962785e-01
16                                     8.6500325385119003e-01
17                                     2.8341375526161883e+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                                     -1.2796178731268171e-01
1                                     -2.0796150943399105e-01
2                                      1.6634931338308867e-01
3                                     -2.1021877704028924e-01
4                                     -1.2618690411473210e-01
5                                     -1.3428912007835780e-01
6                                      1.4289093672636843e-01
7                                      1.4498596571944833e-01
8                                      1.3741480385416271e-01
9                                      1.3791075881677783e-01
10                                     1.4282996642199797e-01
11                                    -1.5955752948597191e-01
12                                    -4.1380758486547897e-01
13                                     2.7734549306412548e-01
14                                     2.7582825253786569e-01
15                                     1.6080650182037215e-01
16                                     1.3499674614880997e-01
17                                     6.5862447383811684e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721893019937301e+00
1                                      3.9305491405412170e+00
2                                      3.5788543491123779e+00
3                                      3.9149317067182317e+00
4                                      3.8727336688525416e+00
5                                      3.8810976878042549e+00
6                                      9.6511295804670494e-01
7                                      9.6396464755793554e-01
8                                      9.6996901016324499e-01
9                                      9.7180583808812804e-01
10                                     9.6510328813687662e-01
11                                     3.7474688497193727e+00
12                                     3.3530419061298478e+00
13                                     9.2883135158564234e-01
14                                     9.2877641305557868e-01
15                                     9.6876487664301858e-01
16                                     9.6468420610803274e-01
17                                     6.8943222860164610e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721893019935871e+00
1                                      3.9305491405414026e+00
2                                      3.5788543491125964e+00
3                                      3.9149317067183453e+00
4                                      3.8727336688527059e+00
5                                      3.8810976878043340e+00
6                                      9.6511295804667097e-01
7                                      9.6396464755793154e-01
8                                      9.6996901016333059e-01
9                                      9.7180583808809307e-01
10                                     9.6510328813688506e-01
11                                     3.7474688497194366e+00
12                                     3.3530419061299082e+00
13                                     9.2883135158564167e-01
14                                     9.2877641305559044e-01
15                                     9.6876487664302124e-01
16                                     9.6468420610802863e-01
17                                     6.8943222860158215e-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 298
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671404334054332e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 298
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671404334054332e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862870007969562e+01
   &eCorr [&Type "Double"]      -3.8519268240556084e+00
   &eXC [&Type "Double"]      -9.2714796832025172e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 298
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025315500000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.4003422579300002e+02
$End
$SCF_Timings
   &GeometryIndex 298
   &TOTAL [&Type "Double"]       1.0142757000000000e+01
   &PREP [&Type "Double"]       2.0712809999999999e+00
   &FOCK [&Type "Double"]       8.5145680000000006e+00
   &DENS [&Type "Double"]       1.3637300000000074e-01
   &ETOT [&Type "Double"]       6.9006999999997820e-02
   &POP [&Type "Double"]       7.7187499999999964e-01
   &TRAFO [&Type "Double"]       8.7433999999999124e-02
   &DIIS [&Type "Double"]       2.3436300000000054e-01
   &SOSCF [&Type "Double"]       3.2844899999999955e-01
   &XC [&Type "Double"]       1.7692440000000000e+00
   &FOCKSTART [&Type "Double"]       3.3062000000001035e-02
   &SOLV [&Type "Double"]       9.7496600000000111e-01
   &SOLV_INIT [&Type "Double"]       1.3597700000000001e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.2352099999998511e-01
   &INT_DENS [&Type "Double"]       1.1768699999999610e-01
   &INT_DENSIO [&Type "Double"]       3.0662491879999998e+03
   &INT_FUNC [&Type "Double"]       1.0799999999997478e-02
   &INT_POT [&Type "Double"]       1.1219200000001539e-01
   &INT_POTIO [&Type "Double"]       4.2229999999823242e-03
   &INT_SUM [&Type "Double"]       1.2120000000002129e-03
   &SPLITRIJ [&Type "Double"]       6.3505300000000053e-01
   &COSX [&Type "Double"]       5.4135000000000044e+00
$End
$VdW_Correction
   &GeometryIndex 298
   &vdW [&Type "Double"]      -3.3509932529911628e-02
$End
$Single_Point_Data
   &GeometryIndex 298
   &FinalEnergy [&Type "Double"]      -1.9671739433379632e+03  "Final single point energy"
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$End
$SCF_Nuc_Gradient
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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$End
$Geometry
   &GeometryIndex 299
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              C     -5.684163406283    4.124026740253    3.807869726381
              C     -3.402309590231    5.137800231279    2.987223094566
              C     -1.137847993529    3.854308328290    3.412307059855
              C     -1.194063614832    1.534676560807    4.667526356542
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              H     -3.377966658390    6.932758795089    2.001176324714
              H      0.553878722916    0.512744499723    4.978240442644
              H     -3.493929846124   -1.284679406861    6.453865615599
              C      1.315820612239    5.011327109635    2.605259500962
              N      2.623042480607    6.385446331122    4.686271944140
              H      2.887981011474    5.180970602447    6.163187440327
              H      1.446923964813    7.760016935014    5.350494833724
              H      1.079681141832    6.302653413788    1.027150424163
              H      2.871855259010    3.257374883128    1.841047176439
              Cu     5.862076333632    7.920798337667    3.840107064559
$End
$SCF_Energy
   &GeometryIndex 299
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671404538404870e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 299
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671404538404870e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862476572679071e+01
   &eCorr [&Type "Double"]      -3.8518964150933970e+00
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$End
$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"]      -1.0024801600000000e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.4010547145999999e+02
$End
$SCF_Timings
   &GeometryIndex 299
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   &PREP [&Type "Double"]       1.5774260000000000e+00
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   &DENS [&Type "Double"]       5.1994000000000540e-02
   &ETOT [&Type "Double"]       3.5499999999998089e-02
   &TRAFO [&Type "Double"]       4.4190999999999647e-02
   &DIIS [&Type "Double"]       6.0474000000000139e-02
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   &FOCKSTART [&Type "Double"]       2.2471000000001684e-02
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   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.6327000000006677e-02
   &INT_DENS [&Type "Double"]       5.9823000000010396e-02
   &INT_DENSIO [&Type "Double"]       1.5600211059999997e+03
   &INT_FUNC [&Type "Double"]       5.1280000000026860e-03
   &INT_POT [&Type "Double"]       6.2518000000000740e-02
   &INT_POTIO [&Type "Double"]       2.8430000000048139e-03
   &INT_SUM [&Type "Double"]       7.9399999999907322e-04
   &SPLITRIJ [&Type "Double"]       3.4517300000000017e-01
   &COSX [&Type "Double"]       6.3806409999999998e+00
$End
$VdW_Correction
   &GeometryIndex 299
   &vdW [&Type "Double"]      -3.3508044580569940e-02
$End
$Single_Point_Data
   &GeometryIndex 299
   &FinalEnergy [&Type "Double"]      -1.9671739618850675e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 299
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   &gradNorm [&Type "Double"]       1.0608899821066106e-01
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11                                     5.9402344772020000e-05
12                                     3.7036328634050151e-05
13                                     6.6207400180561525e-06
14                                    -1.8365363268280072e-05
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21                                     6.7988132257092377e-07
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51                                    -5.1670191960035729e-05
52                                    -2.4774197015776066e-06
53                                     2.2760853201671808e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$End
$Geometry
   &GeometryIndex 300
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              C      1.317762739737    5.008497856650    2.604874715892
              N      2.621594001641    6.387558107688    4.685477769620
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              H      1.444297871359    7.762816942301    5.345881657451
              H      1.079943614725    6.299694781110    1.026695127277
              H      2.874619309719    3.254150316715    1.843248139806
              Cu     5.861025985503    7.922766512342    3.840056788680
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 300
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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
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2804756066506773e-01
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2                                      1.6607526398352768e-01
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4                                     -1.2620238344148049e-01
5                                     -1.3426115189272370e-01
6                                      1.4290407823229823e-01
7                                      1.4498511178930440e-01
8                                      1.3736118201395886e-01
9                                      1.3781366228886061e-01
10                                     1.4282265037523545e-01
11                                    -1.5914972746420819e-01
12                                    -4.1396351803978693e-01
13                                     2.7728266109958388e-01
14                                     2.7595955017436413e-01
15                                     1.6044977089229251e-01
16                                     1.3575762948198855e-01
17                                     6.5835982054593600e-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 300
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                                                         0

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

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4                                     -1.3428964931955001e-01
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6                                      1.5085723345356217e-01
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8                                      1.5308114415186747e-01
9                                      1.5249230039340456e-01
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11                                    -2.3455861121960631e-01
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15                                     1.4768947926885856e-01
16                                     1.7384797771610927e-01
17                                     5.7102133662619536e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 300
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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                                      1.4052013147133486e+00
1                                      1.3910192141392179e+00
2                                      9.7281834253733768e-01
3                                      1.3478017423223532e+00
4                                      9.7552653992479788e-01
5                                      1.3253891322914626e+00
6                                      9.0338551782635879e-01
7                                      1.4164002657876948e+00
8                                      9.7562129098461903e-01
9                                      1.3813538379750796e+00
10                                     9.7313932005174708e-01
11                                     9.6753722306190704e-01
12                                     8.6646778868921459e-01
13                                     9.7801925677946200e-01
14                                     9.5644480077834293e-01
15                                     9.0889681605868533e-01
16                                     9.0586606539981673e-01
17                                     6.3851955768880930e-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                                      6.1280475606650695e+00
1                                      6.2080407358800462e+00
2                                      5.8339247360164723e+00
3                                      6.2101063034945323e+00
4                                      6.1262023834414796e+00
5                                      6.1342611518927246e+00
6                                      8.5709592176770144e-01
7                                      8.5501488821069582e-01
8                                      8.6263881798604058e-01
9                                      8.6218633771113906e-01
10                                     8.5717734962476499e-01
11                                     6.1591497274642100e+00
12                                     7.4139635180397914e+00
13                                     7.2271733890041645e-01
14                                     7.2404044982563587e-01
15                                     8.3955022910770793e-01
16                                     8.6424237051801156e-01
17                                     2.8341640179454089e+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                                     -1.2804756066506950e-01
1                                     -2.0804073588004623e-01
2                                      1.6607526398352768e-01
3                                     -2.1010630349453230e-01
4                                     -1.2620238344147960e-01
5                                     -1.3426115189272458e-01
6                                      1.4290407823229856e-01
7                                      1.4498511178930418e-01
8                                      1.3736118201395942e-01
9                                      1.3781366228886094e-01
10                                     1.4282265037523501e-01
11                                    -1.5914972746420997e-01
12                                    -4.1396351803979137e-01
13                                     2.7728266109958355e-01
14                                     2.7595955017436413e-01
15                                     1.6044977089229207e-01
16                                     1.3575762948198844e-01
17                                     6.5835982054591113e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721878860703605e+00
1                                      3.9304373661159424e+00
2                                      3.5793051988850015e+00
3                                      3.9153307869282186e+00
4                                      3.8728189388451462e+00
5                                      3.8810491629747617e+00
6                                      9.6511894117963348e-01
7                                      9.6396957122974658e-01
8                                      9.6997377257930029e-01
9                                      9.7179606026141241e-01
10                                     9.6509943458667213e-01
11                                     3.7475061495401327e+00
12                                     3.3533884427996572e+00
13                                     9.2886554064705618e-01
14                                     9.2877772644469514e-01
15                                     9.6885450758146463e-01
16                                     9.6463567451935051e-01
17                                     6.8978093011794783e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721878860705763e+00
1                                      3.9304373661159042e+00
2                                      3.5793051988848390e+00
3                                      3.9153307869283784e+00
4                                      3.8728189388453931e+00
5                                      3.8810491629751303e+00
6                                      9.6511894117969199e-01
7                                      9.6396957122981397e-01
8                                      9.6997377257924910e-01
9                                      9.7179606026142795e-01
10                                     9.6509943458670799e-01
11                                     3.7475061495400777e+00
12                                     3.3533884427996625e+00
13                                     9.2886554064704674e-01
14                                     9.2877772644469347e-01
15                                     9.6885450758145064e-01
16                                     9.6463567451935606e-01
17                                     6.8978093011813968e-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 300
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671404513501416e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 300
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671404513501416e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8862321242281126e+01
   &eCorr [&Type "Double"]      -3.8518810731384661e+00
   &eXC [&Type "Double"]      -9.2714202315419598e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 300
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0024634700000000e-01
   &NPoints [&Type "Integer"] 1718
   &SurfaceArea [&Type "Double"]       6.4017077644100004e+02
$End
$SCF_Timings
   &GeometryIndex 300
   &TOTAL [&Type "Double"]       8.3857710000000001e+00
   &PREP [&Type "Double"]       1.6621790000000001e+00
   &FOCK [&Type "Double"]       7.0463780000000007e+00
   &DENS [&Type "Double"]       8.1939000000000206e-02
   &ETOT [&Type "Double"]       4.9968999999999486e-02
   &POP [&Type "Double"]       8.1507800000000152e-01
   &TRAFO [&Type "Double"]       4.4434000000000751e-02
   &DIIS [&Type "Double"]       6.5994000000000330e-02
   &SOSCF [&Type "Double"]       2.8385000000000016e-01
   &XC [&Type "Double"]       1.2317489999999998e+00
   &FOCKSTART [&Type "Double"]       2.6835000000000164e-02
   &SOLV [&Type "Double"]       7.4870999999999865e-01
   &SOLV_INIT [&Type "Double"]       1.3133600000000012e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.6741000000000188e-02
   &INT_DENS [&Type "Double"]       9.4513999999994436e-02
   &INT_DENSIO [&Type "Double"]       1.7934646969999997e+03
   &INT_FUNC [&Type "Double"]       8.3049999999995627e-03
   &INT_POT [&Type "Double"]       1.0145100000000484e-01
   &INT_POTIO [&Type "Double"]       4.5500000000049390e-03
   &INT_SUM [&Type "Double"]       6.2299999999826383e-04
   &SPLITRIJ [&Type "Double"]       4.3969300000000100e-01
   &COSX [&Type "Double"]       4.9242699999999981e+00
$End
$VdW_Correction
   &GeometryIndex 300
   &vdW [&Type "Double"]      -3.3507283466019444e-02
$End
$Single_Point_Data
   &GeometryIndex 300
   &FinalEnergy [&Type "Double"]      -1.9671739586336075e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 300
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7105448626772670e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7359601661288433e+01
1                                      1.5374776705489662e+01
2                                     -7.1779444377189849e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4181725009342045e+01
1                                     -1.3469373013831937e+01
2                                      9.1446659424519172e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1778766519463879e+00
1                                      1.9054036916577246e+00
2                                      1.9667215047329323e-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 301
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.681959408094    4.124545171283    3.808590415404
              C     -3.399546957851    5.136766095402    2.987748099448
              C     -1.135923417947    3.851638812325    3.411914138897
              C     -1.193642059987    1.531657535765    4.666330924937
              C     -3.471112125267    0.519332735280    5.491536643015
              C     -5.720370950306    1.815836544292    5.064631159725
              H     -7.427603632281    5.132593157914    3.459583867974
              H     -7.496387770370    1.021675311690    5.696992796344
              H     -3.374020085952    6.932173981134    2.002469257985
              H      0.553580159970    0.508499387244    4.977055181256
              H     -3.495153511352   -1.286731251642    6.452213859894
              C      1.319443221550    5.005921737469    2.604085586703
              N      2.623430000102    6.385358721405    4.684341479145
              H      2.887348389847    5.184381094245    6.164326152695
              H      1.446397338869    7.761100508702    5.344209325532
              H      1.082039896105    6.296661357255    1.025469193886
              H      2.852097511933    3.277858439296    1.854819526470
              Cu     5.863277362591    7.919553258956    3.838671029011
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 301
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2800742095122253e-01
1                                     -2.0781831376178062e-01
2                                      1.6506473157414359e-01
3                                     -2.1025144623259884e-01
4                                     -1.2633988759777459e-01
5                                     -1.3433529285256895e-01
6                                      1.4282973395162946e-01
7                                      1.4493524509355549e-01
8                                      1.3726341072087334e-01
9                                      1.3780097624774079e-01
10                                     1.4276483358994196e-01
11                                    -1.5752355345349933e-01
12                                    -4.1468204661185126e-01
13                                     2.7713588655947330e-01
14                                     2.7581292674018876e-01
15                                     1.5955987910768332e-01
16                                     1.3771404974364243e-01
17                                     6.5807628813268337e-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 301
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3445902755576178e-01
1                                     -1.0988066139065200e-01
2                                     -1.7286022903290554e-01
3                                     -1.1144462373550823e-01
4                                     -1.3436508346083453e-01
5                                     -1.3318654192944823e-01
6                                      1.5082019068515995e-01
7                                      1.5069081400011519e-01
8                                      1.5303428689819976e-01
9                                      1.5251216813391189e-01
10                                     1.5082985061653553e-01
11                                    -2.3496086951281470e-01
12                                    -1.6821067703020276e-02
13                                     1.9825107743238068e-01
14                                     1.9916771555270574e-01
15                                     1.4781949331943189e-01
16                                     1.7367237511273981e-01
17                                     5.7118013257000300e-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 301
   &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                                      1.4052483966576685e+00
1                                      1.3909490143534797e+00
2                                      9.7288297530591983e-01
3                                      1.3476207724593068e+00
4                                      9.7561338812597398e-01
5                                      1.3255924853561460e+00
6                                      9.0320797562713162e-01
7                                      1.4159470102983638e+00
8                                      9.7576844567410914e-01
9                                      1.3814136387577478e+00
10                                     9.7323101638864007e-01
11                                     9.6756083443876606e-01
12                                     8.6542932957234531e-01
13                                     9.7816071851487230e-01
14                                     9.5861508508179893e-01
15                                     9.0900339992514456e-01
16                                     9.0625591544093953e-01
17                                     6.3901599156782485e-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                                      6.1280074209512216e+00
1                                      6.2078183137617771e+00
2                                      5.8349352684258537e+00
3                                      6.2102514462326015e+00
4                                      6.1263398875977773e+00
5                                      6.1343352928525698e+00
6                                      8.5717026604837054e-01
7                                      8.5506475490644451e-01
8                                      8.6273658927912711e-01
9                                      8.6219902375225965e-01
10                                     8.5723516641005792e-01
11                                     6.1575235534534993e+00
12                                     7.4146820466118459e+00
13                                     7.2286411344052692e-01
14                                     7.2418707325981146e-01
15                                     8.4044012089231646e-01
16                                     8.6228595025635790e-01
17                                     2.8341923711867331e+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                                     -1.2800742095122164e-01
1                                     -2.0781831376177706e-01
2                                      1.6506473157414625e-01
3                                     -2.1025144623260150e-01
4                                     -1.2633988759777726e-01
5                                     -1.3433529285256984e-01
6                                      1.4282973395162946e-01
7                                      1.4493524509355549e-01
8                                      1.3726341072087289e-01
9                                      1.3780097624774035e-01
10                                     1.4276483358994208e-01
11                                    -1.5752355345349933e-01
12                                    -4.1468204661184593e-01
13                                     2.7713588655947308e-01
14                                     2.7581292674018854e-01
15                                     1.5955987910768354e-01
16                                     1.3771404974364210e-01
17                                     6.5807628813266916e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8721030838098027e+00
1                                      3.9297150956199616e+00
2                                      3.5789671272289691e+00
3                                      3.9147311306043981e+00
4                                      3.8724577599163448e+00
5                                      3.8810228050588398e+00
6                                      9.6512668988168104e-01
7                                      9.6397317730025178e-01
8                                      9.6995138427385341e-01
9                                      9.7155768552209998e-01
10                                     9.6510915012343446e-01
11                                     3.7478644881933256e+00
12                                     3.3530321850000337e+00
13                                     9.2895151949976840e-01
14                                     9.2885246739086491e-01
15                                     9.6906176088242357e-01
16                                     9.6446364827285058e-01
17                                     6.9013514967085854e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8721030838099537e+00
1                                      3.9297150956200335e+00
2                                      3.5789671272287187e+00
3                                      3.9147311306043813e+00
4                                      3.8724577599161609e+00
5                                      3.8810228050587359e+00
6                                      9.6512668988168837e-01
7                                      9.6397317730026388e-01
8                                      9.6995138427384586e-01
9                                      9.7155768552213218e-01
10                                     9.6510915012338261e-01
11                                     3.7478644881932617e+00
12                                     3.3530321850000657e+00
13                                     9.2895151949976640e-01
14                                     9.2885246739085847e-01
15                                     9.6906176088242657e-01
16                                     9.6446364827284714e-01
17                                     6.9013514967074485e-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 301
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671432313286887e+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"]      -1.9671432313286887e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8866331569523538e+01
   &eCorr [&Type "Double"]      -3.8521578340326803e+00
   &eXC [&Type "Double"]      -9.2718489403556219e+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"]      -1.0026278900000000e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.3979118633999997e+02
$End
$SCF_Timings
   &GeometryIndex 301
   &TOTAL [&Type "Double"]       1.0758661000000000e+01
   &PREP [&Type "Double"]       1.5251109999999999e+00
   &FOCK [&Type "Double"]       9.1325599999999998e+00
   &DENS [&Type "Double"]       1.4678900000000006e-01
   &ETOT [&Type "Double"]       7.3875000000000135e-02
   &POP [&Type "Double"]       8.7517899999999926e-01
   &TRAFO [&Type "Double"]       8.3609999999999740e-02
   &DIIS [&Type "Double"]       2.2097499999999970e-01
   &SOSCF [&Type "Double"]       4.0719700000000136e-01
   &XC [&Type "Double"]       1.8664920000000005e+00
   &FOCKSTART [&Type "Double"]       3.1281999999999366e-02
   &SOLV [&Type "Double"]       1.1415910000000014e+00
   &SOLV_INIT [&Type "Double"]       1.5063099999999996e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.5441900000001407e-01
   &INT_DENS [&Type "Double"]       1.4036400000000704e-01
   &INT_DENSIO [&Type "Double"]       3.3475957619999999e+03
   &INT_FUNC [&Type "Double"]       1.3534999999993858e-02
   &INT_POT [&Type "Double"]       1.3254099999999047e-01
   &INT_POTIO [&Type "Double"]       5.3249999999924746e-03
   &INT_SUM [&Type "Double"]       1.2270000000009773e-03
   &SPLITRIJ [&Type "Double"]       6.8677699999999975e-01
   &COSX [&Type "Double"]       5.6243380000000007e+00
$End
$VdW_Correction
   &GeometryIndex 301
   &vdW [&Type "Double"]      -3.3493512213782800e-02
$End
$Single_Point_Data
   &GeometryIndex 301
   &FinalEnergy [&Type "Double"]      -1.9671767248409024e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 301
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.0222677409975657e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.3155149725573726e-06
1                                     -3.3030881987374140e-05
2                                      3.7445007450805006e-05
3                                      4.1981688439887905e-05
4                                      7.7413057504277164e-05
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                                                         0

0                                     -1.3445949335296081e-01
1                                     -1.1003299161621083e-01
2                                     -1.7278393210135512e-01
3                                     -1.1150148370288360e-01
4                                     -1.3438254896374691e-01
5                                     -1.3320138637068002e-01
6                                      1.5082496833081827e-01
7                                      1.5068628997461619e-01
8                                      1.5304078243793573e-01
9                                      1.5249856165108266e-01
10                                     1.5081912680397580e-01
11                                    -2.3437669087883961e-01
12                                    -1.7049909237958794e-02
13                                     1.9819103374521696e-01
14                                     1.9904796886512499e-01
15                                     1.4784317103552524e-01
16                                     1.7384177584289329e-01
17                                     5.7099475753759066e-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 304
   &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                                      1.4054247862427631e+00
1                                      1.3906365038418909e+00
2                                      9.7283461184745224e-01
3                                      1.3471752783622335e+00
4                                      9.7567669404469670e-01
5                                      1.3263904453106310e+00
6                                      9.0302609679014156e-01
7                                      1.4156001526835953e+00
8                                      9.7581907436798965e-01
9                                      1.3818064538469663e+00
10                                     9.7315866138740525e-01
11                                     9.6755889256426564e-01
12                                     8.6551353220357974e-01
13                                     9.7825176001368241e-01
14                                     9.5839560784343725e-01
15                                     9.0898440163532812e-01
16                                     9.0631589954032798e-01
17                                     6.3925742268177688e-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                                      6.1279459716356985e+00
1                                      6.2081359161843084e+00
2                                      5.8350574801323090e+00
3                                      6.2101046621359304e+00
4                                      6.1263068748082672e+00
5                                      6.1343889105217011e+00
6                                      8.5714040337413833e-01
7                                      8.5507193562709083e-01
8                                      8.6275597598762865e-01
9                                      8.6233053276469884e-01
10                                     8.5722299718805872e-01
11                                     6.1571143419852978e+00
12                                     7.4148358080001078e+00
13                                     7.2289944954460505e-01
14                                     7.2409642605738345e-01
15                                     8.4074165120884103e-01
16                                     8.6168845685214768e-01
17                                     2.8342162205991677e+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                                     -1.2794597163569854e-01
1                                     -2.0813591618430838e-01
2                                      1.6494251986769104e-01
3                                     -2.1010466213593038e-01
4                                     -1.2630687480826719e-01
5                                     -1.3438891052170110e-01
6                                      1.4285959662586167e-01
7                                      1.4492806437290917e-01
8                                      1.3724402401237135e-01
9                                      1.3766946723530116e-01
10                                     1.4277700281194128e-01
11                                    -1.5711434198529783e-01
12                                    -4.1483580800010778e-01
13                                     2.7710055045539495e-01
14                                     2.7590357394261655e-01
15                                     1.5925834879115897e-01
16                                     1.3831154314785232e-01
17                                     6.5783779400832287e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8719384422944527e+00
1                                      3.9294497366002927e+00
2                                      3.5791364443827920e+00
3                                      3.9155042372519642e+00
4                                      3.8724819441049707e+00
5                                      3.8811111292087199e+00
6                                      9.6512005667494027e-01
7                                      9.6398248635121575e-01
8                                      9.6996462009663009e-01
9                                      9.7157061135641309e-01
10                                     9.6510179477901581e-01
11                                     3.7481316019291082e+00
12                                     3.3532915909060161e+00
13                                     9.2896731373407082e-01
14                                     9.2888501275628776e-01
15                                     9.6912195142999324e-01
16                                     9.6449990875422409e-01
17                                     6.9049772123925379e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8719384422943879e+00
1                                      3.9294497366002608e+00
2                                      3.5791364443828710e+00
3                                      3.9155042372518158e+00
4                                      3.8724819441050933e+00
5                                      3.8811111292086737e+00
6                                      9.6512005667491674e-01
7                                      9.6398248635114914e-01
8                                      9.6996462009661666e-01
9                                      9.7157061135636325e-01
10                                     9.6510179477902647e-01
11                                     3.7481316019291189e+00
12                                     3.3532915909059895e+00
13                                     9.2896731373405950e-01
14                                     9.2888501275629620e-01
15                                     9.6912195142997604e-01
16                                     9.6449990875421354e-01
17                                     6.9049772123932485e-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 304
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671432354101480e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 304
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671432354101480e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8865802471129783e+01
   &eCorr [&Type "Double"]      -3.8521150992061064e+00
   &eXC [&Type "Double"]      -9.2717917570335885e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 304
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025002299999999e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.3995340120799995e+02
$End
$SCF_Timings
   &GeometryIndex 304
   &TOTAL [&Type "Double"]       7.7407169999999992e+00
   &PREP [&Type "Double"]       1.6215679999999999e+00
   &FOCK [&Type "Double"]       6.4626880000000009e+00
   &DENS [&Type "Double"]       7.1647000000000460e-02
   &ETOT [&Type "Double"]       4.6953999999998608e-02
   &POP [&Type "Double"]       7.2393399999999986e-01
   &TRAFO [&Type "Double"]       3.9177999999999713e-02
   &DIIS [&Type "Double"]       5.3298999999999985e-02
   &SOSCF [&Type "Double"]       2.5479599999999980e-01
   &XC [&Type "Double"]       1.2004239999999986e+00
   &FOCKSTART [&Type "Double"]       2.3372000000000170e-02
   &SOLV [&Type "Double"]       6.1191800000000063e-01
   &SOLV_INIT [&Type "Double"]       1.2117000000000000e-01
   &INT_BF [&Type "Double"]       6.8719000000004193e-02
   &INT_DENS [&Type "Double"]       6.6240000000008514e-02
   &INT_DENSIO [&Type "Double"]       1.6919497799999999e+03
   &INT_FUNC [&Type "Double"]       6.5599999999839120e-03
   &INT_POT [&Type "Double"]       6.2388999999999584e-02
   &INT_POTIO [&Type "Double"]       2.6710000000025325e-03
   &INT_SUM [&Type "Double"]       1.1100000000001664e-03
   &SPLITRIJ [&Type "Double"]       4.9192099999999983e-01
   &COSX [&Type "Double"]       4.5725109999999995e+00
$End
$VdW_Correction
   &GeometryIndex 304
   &vdW [&Type "Double"]      -3.3492173935515922e-02
$End
$Single_Point_Data
   &GeometryIndex 304
   &FinalEnergy [&Type "Double"]      -1.9671767275840834e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 304
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7128692102741896e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7366482770671144e+01
1                                      1.5377467982876906e+01
2                                     -7.2914804865378646e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4184686128530458e+01
1                                     -1.3473455898744319e+01
2                                      9.1968907872715677e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1817966421406858e+00
1                                      1.9040120841325869e+00
2                                      1.9054103007337031e-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 305
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.677544389156    4.127893674169    3.814063377287
              C     -3.394082580356    5.136987410007    2.992582003205
              C     -1.132665526047    3.846430813345    3.411232206191
              C     -1.193746140196    1.523896397144    4.660676802007
              C     -3.472427207653    0.514263963973    5.486415078161
              C     -5.719352668891    1.816417012060    5.065163822148
              H     -7.421536356451    5.140252578175    3.469285250096
              H     -7.496301353068    1.024677269681    5.697957110520
              H     -3.366063243687    6.934243352912    2.010634426298
              H      0.551620621849    0.496523882888    4.968017527743
              H     -3.499011408517   -1.293772402833    6.443322316047
              C      1.326503304199    4.995043493908    2.602253812956
              N      2.619887513003    6.391090297885    4.680391478319
              H      2.879698770747    5.200104042971    6.169165135675
              H      1.438677998512    7.769573773708    5.326256864822
              H      1.087809000403    6.281032018488    1.019437019190
              H      2.838911121072    3.290605630423    1.879743304128
              Cu     5.861516505798    7.923559389107    3.838391103527
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 305
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2786255258159773e-01
1                                     -2.0795960382655032e-01
2                                      1.6397931284505418e-01
3                                     -2.1030678451869811e-01
4                                     -1.2635100923021270e-01
5                                     -1.3451489113407078e-01
6                                      1.4278973778879966e-01
7                                      1.4487552102795143e-01
8                                      1.3714621482001732e-01
9                                      1.3765780335262823e-01
10                                     1.4273414479877067e-01
11                                    -1.5534183766076737e-01
12                                    -4.1553333845758722e-01
13                                     2.7695830794767828e-01
14                                     2.7577287812191109e-01
15                                     1.5837344913420193e-01
16                                     1.4002290066492673e-01
17                                     6.5755974690684127e-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 305
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3452305971829315e-01
1                                     -1.1010317263305680e-01
2                                     -1.7209662000519810e-01
3                                     -1.1150853446981390e-01
4                                     -1.3445284931632973e-01
5                                     -1.3331067144250852e-01
6                                      1.5078972357334641e-01
7                                      1.5066413274897117e-01
8                                      1.5299565314674834e-01
9                                      1.5252030015842244e-01
10                                     1.5079795137873930e-01
11                                    -2.3455532941524471e-01
12                                    -1.6786534865603997e-02
13                                     1.9814954382547068e-01
14                                     1.9898763199551672e-01
15                                     1.4799796666054310e-01
16                                     1.7327444392452673e-01
17                                     5.7115942445303958e-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 305
   &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                                      1.4054551394791424e+00
1                                      1.3905680803946818e+00
2                                      9.7289487916935269e-01
3                                      1.3470270188007578e+00
4                                      9.7577720669111756e-01
5                                      1.3267237748276977e+00
6                                      9.0285373708508831e-01
7                                      1.4152240130274834e+00
8                                      9.7595360517644136e-01
9                                      1.3818985640292785e+00
10                                     9.7318996495205146e-01
11                                     9.6759209228637943e-01
12                                     8.6449330343605157e-01
13                                     9.7837192627432568e-01
14                                     9.6058593648860735e-01
15                                     9.0908658636553408e-01
16                                     9.0668709868643393e-01
17                                     6.3974666746693920e-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                                      6.1278625525816031e+00
1                                      6.2079596038265503e+00
2                                      5.8360206871549467e+00
3                                      6.2103067845187008e+00
4                                      6.1263510092302127e+00
5                                      6.1345148911340743e+00
6                                      8.5721026221120056e-01
7                                      8.5512447897204891e-01
8                                      8.6285378517998235e-01
9                                      8.6234219664737188e-01
10                                     8.5726585520122922e-01
11                                     6.1553418376607691e+00
12                                     7.4155333384575854e+00
13                                     7.2304169205232172e-01
14                                     7.2422712187808891e-01
15                                     8.4162655086579841e-01
16                                     8.5997709933507283e-01
17                                     2.8342440253093169e+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                                     -1.2786255258160306e-01
1                                     -2.0795960382655032e-01
2                                      1.6397931284505329e-01
3                                     -2.1030678451870077e-01
4                                     -1.2635100923021270e-01
5                                     -1.3451489113407433e-01
6                                      1.4278973778879944e-01
7                                      1.4487552102795109e-01
8                                      1.3714621482001765e-01
9                                      1.3765780335262812e-01
10                                     1.4273414479877078e-01
11                                    -1.5534183766076914e-01
12                                    -4.1553333845758544e-01
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14                                     2.7577287812191109e-01
15                                     1.5837344913420159e-01
16                                     1.4002290066492717e-01
17                                     6.5755974690683061e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8718074402742086e+00
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2                                      3.5790351574712291e+00
3                                      3.9150625003086166e+00
4                                      3.8721479901852494e+00
5                                      3.8811491272257648e+00
6                                      9.6512488160696408e-01
7                                      9.6399158361046122e-01
8                                      9.6994473555976102e-01
9                                      9.7135065456672076e-01
10                                     9.6510584175738334e-01
11                                     3.7485224875336787e+00
12                                     3.3529346189913962e+00
13                                     9.2905199078015110e-01
14                                     9.2894898703881601e-01
15                                     9.6932298841755982e-01
16                                     9.6445631450417524e-01
17                                     6.9084773072295036e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8718074402741927e+00
1                                      3.9287447502471151e+00
2                                      3.5790351574714343e+00
3                                      3.9150625003089967e+00
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5                                      3.8811491272258056e+00
6                                      9.6512488160693510e-01
7                                      9.6399158361044812e-01
8                                      9.6994473555987748e-01
9                                      9.7135065456677039e-01
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12                                     3.3529346189913998e+00
13                                     9.2905199078016176e-01
14                                     9.2894898703880702e-01
15                                     9.6932298841753362e-01
16                                     9.6445631450417513e-01
17                                     6.9084773072292904e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
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$SCF_Energy
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                                                         0

0                                     -1.9671458898624674e+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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   &SurfaceArea [&Type "Double"]       6.3954507325199995e+02
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$SCF_Timings
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   &INT_FUNC [&Type "Double"]       9.8100000000052034e-03
   &INT_POT [&Type "Double"]       7.7511999999993808e-02
   &INT_POTIO [&Type "Double"]       4.7239999999884041e-03
   &INT_SUM [&Type "Double"]       1.5619999999985090e-03
   &SPLITRIJ [&Type "Double"]       5.6773499999999788e-01
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$VdW_Correction
   &GeometryIndex 305
   &vdW [&Type "Double"]      -3.3486849169848475e-02
$End
$Single_Point_Data
   &GeometryIndex 305
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   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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                                                         0

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3                                      5.0147181646230724e-05
4                                      5.0241036613127659e-05
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6                                      3.1578855882464704e-04
7                                     -2.1977070934776737e-04
8                                     -5.8643344872196109e-05
9                                     -5.5460597977493898e-05
10                                    -3.7346331917077378e-05
11                                     7.5925474303724499e-05
12                                     4.1579290026669594e-05
13                                     1.2378110838734088e-05
14                                    -3.5704356075112926e-06
15                                    -1.5762947924942970e-05
16                                     1.8680574483303651e-05
17                                    -1.6376018522357388e-05
18                                     7.4133446341297787e-06
19                                     1.4080867594220452e-06
20                                    -4.2716649448870688e-06
21                                     1.5222933466732904e-06
22                                    -1.0810202753709438e-05
23                                    -1.2165686061735569e-05
24                                    -4.6503330783583560e-06
25                                     1.1660579043407549e-06
26                                     2.7845792528095154e-06
27                                    -8.1116702421263028e-06
28                                     1.0751999388724208e-05
29                                    -2.9575853950910148e-05
30                                     3.2852039976553633e-06
31                                    -5.9541020340974976e-06
32                                    -1.2322375937436558e-05
33                                    -4.3727284549590066e-02
34                                     4.9274810090346864e-02
35                                     2.1037511793401471e-02
36                                     1.1464671391684354e-04
37                                    -3.7722807619273833e-04
38                                    -2.0964415873729229e-04
39                                    -5.6069845711818130e-06
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41                                     7.5281971932288408e-06
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43                                     2.0920791235852726e-05
44                                    -2.1502100884456508e-05
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51                                     2.5252480377267283e-05
52                                     1.9180494802537094e-05
53                                    -1.3736572950145476e-06
   &Method [&Type "String"] "SCF"
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$Geometry
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              C     -3.392931607202    5.137563929898    2.994605032591
              C     -1.132035465757    3.845497490815    3.411591837933
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              H     -7.496657426778    1.025457352879    5.697976152482
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              H      0.550842339397    0.493655990660    4.965833289521
              H     -3.500403017607   -1.295570376362    6.440707430698
              C      1.328448349984    4.992083679184    2.601762730094
              N      2.618611428979    6.393287643186    4.679577280762
              H      2.878132225031    5.204810651596    6.170413053030
              H      1.435789746027    7.771641687201    5.322381745306
              H      1.088776060499    6.277294879149    1.018088254844
              H      2.841665070575    3.286977949508    1.882529195333
              Cu     5.859677128288    7.927329605505    3.838472151300
$End
$SCF_Energy
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671458823652586e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671458823652586e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8869680295862196e+01
   &eCorr [&Type "Double"]      -3.8523726104640197e+00
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$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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              H      1.090857138286    6.270996943941    1.015648904305
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              Cu     5.857387395945    7.931283758185    3.838688050054
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$DFT_Energy
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$VdW_Correction
   &GeometryIndex 307
   &vdW [&Type "Double"]      -3.3485300317613292e-02
$End
$Single_Point_Data
   &GeometryIndex 307
   &FinalEnergy [&Type "Double"]      -1.9671793790654458e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 307
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.6484786298993486e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.6104692658176550e-05
1                                     -1.4504716004033145e-05
2                                      3.8064040987079060e-06
3                                     -4.9462133976674598e-06
4                                     -1.9904835109985075e-05
5                                     -2.0602888534699637e-05
6                                     -2.7377030110605069e-05
7                                      6.0349567921037334e-05
8                                      2.8250659697130577e-05
9                                     -6.3601495416097946e-06
10                                    -2.4201380497459991e-06
11                                     1.0528110149347507e-05
12                                     2.0083458196413812e-05
13                                    -3.6013742412294722e-07
14                                    -1.3043646490957410e-05
15                                    -8.1629928769586901e-06
16                                     7.3664114587018508e-06
17                                    -1.5791104227317219e-05
18                                    -7.1805319921432317e-07
19                                    -4.0827795827583528e-06
20                                    -2.7719956670797468e-06
21                                     1.7609085521015644e-06
22                                    -1.0312274375366061e-05
23                                    -6.2855335891515265e-06
24                                     4.3171361669146235e-06
25                                     1.8407518515527188e-06
26                                     7.7950007529815554e-06
27                                     6.4841809317337483e-06
28                                    -2.9971009276723868e-07
29                                    -2.2278107795035843e-06
30                                     2.2949655650182556e-06
31                                    -5.8767328856948768e-06
32                                    -8.5133511162635372e-06
33                                    -4.3214232672348821e-02
34                                     4.8644478582478931e-02
35                                     2.0338180635760022e-02
36                                    -6.5140739757177813e-05
37                                     6.8475307832402605e-06
38                                     1.8929099041487178e-05
39                                    -1.7408330084589443e-06
40                                     6.7799685198167525e-06
41                                     8.9589115024058528e-06
42                                     1.5558405496899556e-05
43                                    -2.0737130243264363e-06
44                                     2.6670031141583521e-05
45                                    -4.2655357405207539e-06
46                                     2.8119014411568028e-05
47                                     2.9733665666378025e-06
48                                     4.3274009107769650e-02
49                                    -4.8721157326128764e-02
50                                    -2.0384069247441121e-02
51                                     2.4540507018707271e-05
52                                     2.5210189466427909e-05
53                                     7.2133043192162028e-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 308
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.674622666782    4.131698592357    3.820204638143
              C     -3.390303738774    5.138593195901    2.998676450351
              C     -1.130708210967    3.843031567801    3.411564351521
              C     -1.194638153167    1.517668164944    4.655426170414
              C     -3.474319162343    0.509950261991    5.481251349519
              C     -5.719257429225    1.817117087628    5.065686077509
              H     -7.417224070829    5.147916695939    3.479740145266
              H     -7.496962361579    1.027102611378    5.698526499361
              H     -3.360223136123    6.938005211777    2.020663995839
              H      0.549228181365    0.486635843337    4.959174603685
              H     -3.503045485057   -1.300247958831    6.434010858300
              C      1.331499275907    4.987149316146    2.601605607420
              N      2.614997833549    6.398763069156    4.677535130830
              H      2.871757582997    5.216502412186    6.173814561718
              H      1.429304922725    7.778633326702    5.311476598309
              H      1.092039916305    6.268102159311    1.014302877284
              H      2.847519764389    3.280229445477    1.892653067406
              Cu     5.856850899172    7.931971594811    3.838675655445
$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                                     -1.2799697295575996e-01
1                                     -2.0806954261694166e-01
2                                      1.6372408917950132e-01
3                                     -2.0999426763486451e-01
4                                     -1.2647221053535596e-01
5                                     -1.3435821144832705e-01
6                                      1.4278804191938788e-01
7                                      1.4487565169015504e-01
8                                      1.3715381032304963e-01
9                                      1.3753596849087124e-01
10                                     1.4272001637495868e-01
11                                    -1.5508321761901200e-01
12                                    -4.1563780364619696e-01
13                                     2.7692768457859440e-01
14                                     2.7584897579470913e-01
15                                     1.5814330390508846e-01
16                                     1.4053583730038510e-01
17                                     6.5735884690073831e-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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3452074307202899e-01
1                                     -1.1022192994336333e-01
2                                     -1.7203968179867335e-01
3                                     -1.1156143568673205e-01
4                                     -1.3446528570306793e-01
5                                     -1.3331418822820318e-01
6                                      1.5079415130672136e-01
7                                      1.5066125468374669e-01
8                                      1.5299868451796117e-01
9                                      1.5251269336300333e-01
10                                     1.5079079199951573e-01
11                                    -2.3402030575310562e-01
12                                    -1.7011138001998383e-02
13                                     1.9811305913585919e-01
14                                     1.9887764188049362e-01
15                                     1.4802149054640013e-01
16                                     1.7339153846112254e-01
17                                     5.7099340229334317e-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 308
   &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                                      1.4056237836350844e+00
1                                      1.3901790780267020e+00
2                                      9.7293469484156925e-01
3                                      1.3465639686936708e+00
4                                      9.7581757667590430e-01
5                                      1.3275152299448769e+00
6                                      9.0272200762530719e-01
7                                      1.4147524031341914e+00
8                                      9.7600878002661973e-01
9                                      1.3821977534233898e+00
10                                     9.7321688515174765e-01
11                                     9.6759291761969557e-01
12                                     8.6457521113927072e-01
13                                     9.7843767592344055e-01
14                                     9.6041645146770283e-01
15                                     9.0908298375169583e-01
16                                     9.0674096176196617e-01
17                                     6.3999603388768089e-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                                      6.1279969729557591e+00
1                                      6.2080695426169390e+00
2                                      5.8362759108204951e+00
3                                      6.2099942676348618e+00
4                                      6.1264722105353560e+00
5                                      6.1343582114483262e+00
6                                      8.5721195808061157e-01
7                                      8.5512434830984474e-01
8                                      8.6284618967695059e-01
9                                      8.6246403150912876e-01
10                                     8.5727998362504154e-01
11                                     6.1550832176190200e+00
12                                     7.4156378036461934e+00
13                                     7.2307231542140527e-01
14                                     7.2415102420529032e-01
15                                     8.4185669609491165e-01
16                                     8.5946416269961501e-01
17                                     2.8342641153099265e+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                                     -1.2799697295575907e-01
1                                     -2.0806954261693900e-01
2                                      1.6372408917950487e-01
3                                     -2.0999426763486184e-01
4                                     -1.2647221053535596e-01
5                                     -1.3435821144832616e-01
6                                      1.4278804191938843e-01
7                                      1.4487565169015526e-01
8                                      1.3715381032304941e-01
9                                      1.3753596849087124e-01
10                                     1.4272001637495846e-01
11                                    -1.5508321761902000e-01
12                                    -4.1563780364619340e-01
13                                     2.7692768457859473e-01
14                                     2.7584897579470968e-01
15                                     1.5814330390508835e-01
16                                     1.4053583730038499e-01
17                                     6.5735884690073476e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8717465901542116e+00
1                                      3.9282482362873914e+00
2                                      3.5793952201844252e+00
3                                      3.9155509040711873e+00
4                                      3.8721488826340265e+00
5                                      3.8809303027579727e+00
6                                      9.6513387756983549e-01
7                                      9.6398437921224411e-01
8                                      9.6993624988922844e-01
9                                      9.7135425121877006e-01
10                                     9.6510794856010529e-01
11                                     3.7487561065768960e+00
12                                     3.3532405346079592e+00
13                                     9.2905808254158240e-01
14                                     9.2898786601282457e-01
15                                     9.6934873301820756e-01
16                                     9.6449462821495491e-01
17                                     6.9121915865514438e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8717465901540464e+00
1                                      3.9282482362871853e+00
2                                      3.5793952201842298e+00
3                                      3.9155509040710230e+00
4                                      3.8721488826335753e+00
5                                      3.8809303027576929e+00
6                                      9.6513387756979485e-01
7                                      9.6398437921222435e-01
8                                      9.6993624988915395e-01
9                                      9.7135425121874230e-01
10                                     9.6510794856003290e-01
11                                     3.7487561065767343e+00
12                                     3.3532405346078793e+00
13                                     9.2905808254157751e-01
14                                     9.2898786601281513e-01
15                                     9.6934873301818691e-01
16                                     9.6449462821493692e-01
17                                     6.9121915865515859e-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 308
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671458843194905e+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"]      -1.9671458843194905e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8869490900026250e+01
   &eCorr [&Type "Double"]      -3.8523574221307300e+00
   &eXC [&Type "Double"]      -9.2721848322156973e+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"]      -1.0025332600000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3967049652100002e+02
$End
$SCF_Timings
   &GeometryIndex 308
   &TOTAL [&Type "Double"]       5.7531990000000004e+00
   &PREP [&Type "Double"]       1.5106610000000000e+00
   &FOCK [&Type "Double"]       4.6870819999999993e+00
   &DENS [&Type "Double"]       4.5096000000000025e-02
   &ETOT [&Type "Double"]       3.0707000000000928e-02
   &POP [&Type "Double"]       8.0562900000000059e-01
   &TRAFO [&Type "Double"]       4.1502000000000372e-02
   &DIIS [&Type "Double"]       5.2000000000000046e-02
   &SOSCF [&Type "Double"]       1.5723499999999913e-01
   &XC [&Type "Double"]       8.9959699999999998e-01
   &FOCKSTART [&Type "Double"]       1.8201000000000134e-02
   &SOLV [&Type "Double"]       4.2064099999999938e-01
   &SOLV_INIT [&Type "Double"]       1.1255299999999990e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       4.3345999999994334e-02
   &INT_DENS [&Type "Double"]       4.3456000000001715e-02
   &INT_DENSIO [&Type "Double"]       9.4124084799999991e+02
   &INT_FUNC [&Type "Double"]       4.3259999999993859e-03
   &INT_POT [&Type "Double"]       4.3061000000002903e-02
   &INT_POTIO [&Type "Double"]       1.9029999999986558e-03
   &INT_SUM [&Type "Double"]       1.2250000000002537e-03
   &SPLITRIJ [&Type "Double"]       3.1946199999999947e-01
   &COSX [&Type "Double"]       3.4642379999999999e+00
$End
$VdW_Correction
   &GeometryIndex 308
   &vdW [&Type "Double"]      -3.3485497058613069e-02
$End
$Single_Point_Data
   &GeometryIndex 308
   &FinalEnergy [&Type "Double"]      -1.9671793698165491e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 308
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7148964844177481e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7370090549504507e+01
1                                      1.5385408682238785e+01
2                                     -7.4256994745613347e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4184997997939814e+01
1                                     -1.3482365820149695e+01
2                                      9.2714836699163339e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1850925515646935e+00
1                                      1.9030428620890891e+00
2                                      1.8457841953549992e-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     -5.673228236548    4.131108658408    3.819169615687
              C     -3.388612440559    5.137215900618    2.997501872453
              C     -1.129346524917    3.841271306415    3.410991956407
              C     -1.193908949622    1.516324309044    4.655599725931
              C     -3.473887364220    0.509394095647    5.481565103446
              C     -5.718493149393    1.816939673212    5.065395091406
              H     -7.415569748434    5.147614984584    3.478235201778
              H     -7.496430051905    1.027535841634    5.698346194617
              H     -3.358041151470    6.936305121554    2.018910610435
              H      0.549697092261    0.484991615636    4.959822968406
              H     -3.503104785274   -1.300489797001    6.434907014024
              C      1.333188246214    4.984564781433    2.600863791336
              N      2.616840615633    6.396555817546    4.676441667351
              H      2.873208572863    5.214719822352    6.173123868851
              H      1.431411484088    7.776901795148    5.309841017375
              H      1.094150630325    6.265059606835    1.013127817042
              H      2.824907496748    3.304056486995    1.903794657880
              Cu     5.859112225772    7.928752577949    3.837350463897
$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                                     -1.2795334517149914e-01
1                                     -2.0777002189576255e-01
2                                      1.6266726237354678e-01
3                                     -2.1013691601898454e-01
4                                     -1.2653134742685701e-01
5                                     -1.3445875002840690e-01
6                                      1.4271870027851308e-01
7                                      1.4482896939157963e-01
8                                      1.3706501702771567e-01
9                                      1.3751852874310000e-01
10                                     1.4267910541476170e-01
11                                    -1.5319784550105453e-01
12                                    -4.1632213046635957e-01
13                                     2.7678798996625420e-01
14                                     2.7573222641185713e-01
15                                     1.5727563686303325e-01
16                                     1.4200776881579613e-01
17                                     6.5708915122241507e-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                                     -1.3458764251103261e-01
1                                     -1.1028339713605995e-01
2                                     -1.7130270072714548e-01
3                                     -1.1155232683025407e-01
4                                     -1.3453087840903510e-01
5                                     -1.3342211972821705e-01
6                                      1.5076114394955842e-01
7                                      1.5064101730547008e-01
8                                      1.5295543628091524e-01
9                                      1.5253582656034870e-01
10                                     1.5077084916019734e-01
11                                    -2.3397003847170605e-01
12                                    -1.6714181513041382e-02
13                                     1.9807566446010250e-01
14                                     1.9882598345774805e-01
15                                     1.4820175253745538e-01
16                                     1.7243037046676279e-01
17                                     5.7116524114758960e-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"] 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                                      1.4056499983373556e+00
1                                      1.3900868760326937e+00
2                                      9.7300652919893915e-01
3                                      1.3463354322012804e+00
4                                      9.7590434195755216e-01
5                                      1.3277951809376016e+00
6                                      9.0264580838780928e-01
7                                      1.4143528168657225e+00
8                                      9.7614579635542875e-01
9                                      1.3822790736655506e+00
10                                     9.7324755758876191e-01
11                                     9.6762227372898835e-01
12                                     8.6353713428784873e-01
13                                     9.7853042352115049e-01
14                                     9.6262310669028062e-01
15                                     9.0918342028129207e-01
16                                     9.0709719822388923e-01
17                                     6.4048196690368819e-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                                      6.1279533451715036e+00
1                                      6.2077700218957590e+00
2                                      5.8373327376264506e+00
3                                      6.2101369160189845e+00
4                                      6.1265313474268588e+00
5                                      6.1344587500284042e+00
6                                      8.5728129972148692e-01
7                                      8.5517103060842059e-01
8                                      8.6293498297228455e-01
9                                      8.6248147125690022e-01
10                                     8.5732089458523819e-01
11                                     6.1531978455010492e+00
12                                     7.4163221304663614e+00
13                                     7.2321201003374602e-01
14                                     7.2426777358814332e-01
15                                     8.4272436313696719e-01
16                                     8.5799223118420387e-01
17                                     2.8342910848777581e+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                                     -1.2795334517150359e-01
1                                     -2.0777002189575899e-01
2                                      1.6266726237354945e-01
3                                     -2.1013691601898454e-01
4                                     -1.2653134742685879e-01
5                                     -1.3445875002840424e-01
6                                      1.4271870027851308e-01
7                                      1.4482896939157941e-01
8                                      1.3706501702771545e-01
9                                      1.3751852874309978e-01
10                                     1.4267910541476181e-01
11                                    -1.5319784550104920e-01
12                                    -4.1632213046636135e-01
13                                     2.7678798996625398e-01
14                                     2.7573222641185668e-01
15                                     1.5727563686303281e-01
16                                     1.4200776881579613e-01
17                                     6.5708915122241862e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8716240378157263e+00
1                                      3.9274061341653486e+00
2                                      3.5793083687938267e+00
3                                      3.9149934001412863e+00
4                                      3.8718004926855869e+00
5                                      3.8809226569703590e+00
6                                      9.6514071887883313e-01
7                                      9.6399243162102699e-01
8                                      9.6990731359431781e-01
9                                      9.7114393606921889e-01
10                                     9.6511480536786776e-01
11                                     3.7491290574025129e+00
12                                     3.3528876026790506e+00
13                                     9.2914380439069610e-01
14                                     9.2904379821344851e-01
15                                     9.6953715701192800e-01
16                                     9.6458155469196050e-01
17                                     6.9156834228733999e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8716240378159599e+00
1                                      3.9274061341656719e+00
2                                      3.5793083687937814e+00
3                                      3.9149934001411202e+00
4                                      3.8718004926856713e+00
5                                      3.8809226569704824e+00
6                                      9.6514071887891861e-01
7                                      9.6399243162110415e-01
8                                      9.6990731359438920e-01
9                                      9.7114393606914118e-01
10                                     9.6511480536794503e-01
11                                     3.7491290574022891e+00
12                                     3.3528876026790666e+00
13                                     9.2914380439069633e-01
14                                     9.2904379821345229e-01
15                                     9.6953715701190624e-01
16                                     9.6458155469192786e-01
17                                     6.9156834228754605e-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 309
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671483938204212e+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"]      -1.9671483938204212e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8873722853928001e+01
   &eCorr [&Type "Double"]      -3.8526387961539430e+00
   &eXC [&Type "Double"]      -9.2726361650081941e+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"]      -1.0027167300000001e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.3923667665699998e+02
$End
$SCF_Timings
   &GeometryIndex 309
   &TOTAL [&Type "Double"]       1.2472761999999999e+01
   &PREP [&Type "Double"]       2.1566999999999998e+00
   &FOCK [&Type "Double"]       1.0780735000000000e+01
   &DENS [&Type "Double"]       1.4436399999999772e-01
   &ETOT [&Type "Double"]       7.4911999999999868e-02
   &POP [&Type "Double"]       1.0451280000000001e+00
   &TRAFO [&Type "Double"]       8.5891000000001050e-02
   &DIIS [&Type "Double"]       2.3725700000000005e-01
   &SOSCF [&Type "Double"]       3.8348700000000013e-01
   &XC [&Type "Double"]       2.7020840000000006e+00
   &FOCKSTART [&Type "Double"]       2.9814000000000895e-02
   &SOLV [&Type "Double"]       1.1474159999999989e+00
   &SOLV_INIT [&Type "Double"]       1.2895400000000001e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000020559128e-06
   &INT_BF [&Type "Double"]       1.4658700000000868e-01
   &INT_DENS [&Type "Double"]       1.3321699999998637e-01
   &INT_DENSIO [&Type "Double"]       4.1750684339999998e+03
   &INT_FUNC [&Type "Double"]       1.3055999999984191e-02
   &INT_POT [&Type "Double"]       1.2575900000000839e-01
   &INT_POTIO [&Type "Double"]       5.0279999999975900e-03
   &INT_SUM [&Type "Double"]       1.1319999999992447e-03
   &SPLITRIJ [&Type "Double"]       6.9782599999999873e-01
   &COSX [&Type "Double"]       6.4640120000000039e+00
$End
$VdW_Correction
   &GeometryIndex 309
   &vdW [&Type "Double"]      -3.3485678431885060e-02
$End
$Single_Point_Data
   &GeometryIndex 309
   &FinalEnergy [&Type "Double"]      -1.9671818794988530e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 309
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.1063370378756406e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.4293991702178186e-08
1                                     -3.2276402827261918e-05
2                                      2.8086783341187731e-05
3                                      5.2919099759292040e-05
4                                      5.4829044053290868e-05
5                                     -8.9228227240689272e-05
6                                      3.2266896909649025e-04
7                                     -2.3134668510451571e-04
8                                     -5.5442364932307479e-05
9                                     -5.8870137042884511e-05
10                                    -3.5821887509779814e-05
11                                     7.4026537591414187e-05
12                                     4.1844758417634739e-05
13                                     1.3902297872222971e-05
14                                    -2.1832762389024148e-06
15                                    -1.6056418117543867e-05
16                                     1.8488161651678171e-05
17                                    -1.8129132552535898e-05
18                                     7.2828408363712896e-06
19                                     4.3973759207021246e-07
20                                    -6.0602315221314288e-06
21                                     1.3571425859657199e-06
22                                    -1.0362132487756965e-05
23                                    -1.3103398367359458e-05
24                                    -5.3409106836022047e-06
25                                     9.0512536704296515e-07
26                                     2.1911744091367299e-06
27                                    -7.1889886087256848e-06
28                                     1.1288617446277732e-05
29                                    -2.7835994212074681e-05
30                                     3.2766644554596583e-06
31                                    -4.8760342856321798e-06
32                                    -1.2045583393046868e-05
33                                    -4.1118211322882146e-02
34                                     4.6332680920784422e-02
35                                     1.9366225996846932e-02
36                                     8.4893766235128137e-05
37                                    -3.8356364397946677e-04
38                                    -1.9855537370816305e-04
39                                    -1.5308564459057521e-06
40                                     8.8897900039685630e-06
41                                     7.6393761077003081e-06
42                                    -8.0587220772917356e-05
43                                     2.2108446988503298e-05
44                                    -2.1018658391987367e-05
45                                     2.0926666147325770e-04
46                                    -2.0800370060670306e-04
47                                    -6.1584546202539305e-05
48                                     4.0521046435001366e-02
49                                    -4.5583072299330500e-02
50                                    -1.8968519413193281e-02
51                                     4.3263743781289795e-05
52                                     2.5790475236657246e-05
53                                    -4.4640216152011416e-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 310
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.672423033746    4.132265632973    3.820850893267
              C     -3.387443179022    5.137754382658    2.999467114548
              C     -1.128711634599    3.840315609438    3.411345077773
              C     -1.194259906432    1.514526573412    4.654253714842
              C     -3.474615222454    0.508168432503    5.480048774339
              C     -5.718601603827    1.817217619853    5.065458335232
              H     -7.414333880324    5.149921612581    3.481085734012
              H     -7.496782871607    1.028378177918    5.698429143682
              H     -3.356160614949    6.937448757377    2.022010969670
              H      0.548892924066    0.482075052593    4.957591911728
              H     -3.504538313060   -1.302321866395    6.432225989871
              C      1.335151961729    4.981575391342    2.600421314978
              N      2.615553589640    6.398753537565    4.675616331094
              H      2.871634030759    5.219450412987    6.174353572617
              H      1.428467607173    7.778908021963    5.305936829087
              H      1.095147528926    6.261264559141    1.011804266517
              H      2.827750646755    3.300469143311    1.906684495149
              Cu     5.857165932531    7.932651546792    3.837404169913
$End
$SCF_Energy
   &GeometryIndex 310
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671483813084305e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 310
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671483813084305e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8873480060054845e+01
   &eCorr [&Type "Double"]      -3.8526174904394814e+00
   &eXC [&Type "Double"]      -9.2726097550494330e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 310
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026412699999999e-01
   &NPoints [&Type "Integer"] 1717
   &SurfaceArea [&Type "Double"]       6.3928849409500003e+02
$End
$SCF_Timings
   &GeometryIndex 310
   &TOTAL [&Type "Double"]       6.1229169999999993e+00
   &PREP [&Type "Double"]       1.5052220000000001e+00
   &FOCK [&Type "Double"]       4.8940679999999990e+00
   &DENS [&Type "Double"]       5.1866999999999663e-02
   &ETOT [&Type "Double"]       3.5080000000001110e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.1542999999999886e-02
   &DIIS [&Type "Double"]       5.5981000000000058e-02
   &SOSCF [&Type "Double"]       1.8383699999999914e-01
   &XC [&Type "Double"]       8.3214800000000011e-01
   &FOCKSTART [&Type "Double"]       2.0146999999999693e-02
   &SOLV [&Type "Double"]       5.3529199999999966e-01
   &SOLV_INIT [&Type "Double"]       1.2496299999999994e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.6309999999996325e-02
   &INT_DENS [&Type "Double"]       7.4808999999999681e-02
   &INT_DENSIO [&Type "Double"]       9.7919742199999996e+02
   &INT_FUNC [&Type "Double"]       6.2430000000079922e-03
   &INT_POT [&Type "Double"]       8.5961000000007726e-02
   &INT_POTIO [&Type "Double"]       2.5409999999927990e-03
   &INT_SUM [&Type "Double"]       3.3299999999858443e-04
   &SPLITRIJ [&Type "Double"]       3.2471800000000051e-01
   &COSX [&Type "Double"]       3.7324150000000005e+00
$End
$VdW_Correction
   &GeometryIndex 310
   &vdW [&Type "Double"]      -3.3484506595631222e-02
$End
$Single_Point_Data
   &GeometryIndex 310
   &FinalEnergy [&Type "Double"]      -1.9671818658150262e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 310
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.0734726428755214e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.7851629490777906e-05
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10                                    -1.3094571077113502e-05
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14                                    -1.5051209743726431e-05
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22                                    -7.9223175186732021e-06
23                                    -7.8341155337198861e-06
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29                                    -1.3388450031223524e-05
30                                     3.5469195125188538e-06
31                                    -4.5059369823592936e-06
32                                    -9.4940518113706786e-06
33                                    -4.0827931453448811e-02
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36                                    -1.2650872291523527e-05
37                                    -1.7216278586956144e-04
38                                    -7.4025921713072345e-05
39                                    -2.0029384092527282e-06
40                                     1.3962646593705715e-05
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42                                    -2.0951238874970595e-05
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44                                     1.2864383080652151e-05
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46                                    -7.6825147770040884e-05
47                                    -5.8689256162834387e-05
48                                     4.0572044442313569e-02
49                                    -4.5662487019170805e-02
50                                    -1.8914023176852892e-02
51                                     4.2286775919393293e-05
52                                     2.9710897706076533e-05
53                                     4.0257542854808663e-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 311
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.670871457161    4.134244024433    3.823998683611
              C     -3.385520585486    5.138455474931    3.002258036819
              C     -1.127739228107    3.838574733096    3.411356350031
              C     -1.194680506245    1.511438471865    4.651602438420
              C     -3.475514165198    0.506064810529    5.477514269396
              C     -5.718483627727    1.817637961005    5.065790133721
              H     -7.412063234437    5.153862852122    3.486449093188
              H     -7.497042469519    1.029680490100    5.698815724163
              H     -3.353193717838    6.939208863879    2.026721051704
              H      0.547697024367    0.477187099761    4.953145584397
              H     -3.506520906721   -1.305499795929    6.427620828226
              C      1.337588933616    4.977684048295    2.600153583967
              N      2.613032115815    6.402433953052    4.674186789455
              H      2.867550233253    5.227406427755    6.176572189686
              H      1.423625406698    7.783172286258    5.298557192118
              H      1.097268086312    6.254846482275    1.009397897269
              H      2.832133063103    3.295513109467    1.913219377162
              Cu     5.854628996835    7.936911305119    3.837629414987
$End
$SCF_Energy
   &GeometryIndex 311
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671483958187193e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 311
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671483958187193e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8873258333974718e+01
   &eCorr [&Type "Double"]      -3.8526023523487885e+00
   &eXC [&Type "Double"]      -9.2725860686323500e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 311
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025839700000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3933669651499997e+02
$End
$SCF_Timings
   &GeometryIndex 311
   &TOTAL [&Type "Double"]       9.1860779999999984e+00
   &PREP [&Type "Double"]       3.3740139999999998e+00
   &FOCK [&Type "Double"]       7.9434300000000011e+00
   &DENS [&Type "Double"]       6.7884000000001166e-02
   &ETOT [&Type "Double"]       4.4169999999998488e-02
   &TRAFO [&Type "Double"]       4.2839999999999989e-02
   &DIIS [&Type "Double"]       4.7055000000000291e-02
   &SOSCF [&Type "Double"]       2.4130500000000055e-01
   &XC [&Type "Double"]       1.5637920000000012e+00
   &FOCKSTART [&Type "Double"]       2.3456000000002142e-02
   &SOLV [&Type "Double"]       5.9250299999999978e-01
   &SOLV_INIT [&Type "Double"]       9.6710000000000296e-02
   &INT_PREP [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.6807000000001615e-02
   &INT_DENS [&Type "Double"]       6.4703999999992767e-02
   &INT_DENSIO [&Type "Double"]       2.4360101459999996e+03
   &INT_FUNC [&Type "Double"]       6.2970000000133197e-03
   &INT_POT [&Type "Double"]       6.4233000000010421e-02
   &INT_POTIO [&Type "Double"]       2.9229999999840217e-03
   &INT_SUM [&Type "Double"]       1.4260000000003714e-03
   &SPLITRIJ [&Type "Double"]       4.5908499999999997e-01
   &COSX [&Type "Double"]       5.7408499999999982e+00
$End
$VdW_Correction
   &GeometryIndex 311
   &vdW [&Type "Double"]      -3.3484356169292545e-02
$End
$Single_Point_Data
   &GeometryIndex 311
   &FinalEnergy [&Type "Double"]      -1.9671818801748886e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 311
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.0461035997613140e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.3527841666445572e-05
1                                     -1.2399774666802671e-05
2                                      3.4107586754135517e-06
3                                     -4.3604783569493400e-06
4                                     -2.2227018023653088e-05
5                                     -2.2490343886162503e-05
6                                     -3.1561169033816016e-05
7                                      6.1339845061825519e-05
8                                      2.6287776520092328e-05
9                                     -5.4749924457697392e-06
10                                    -7.5200372785268459e-07
11                                     1.1420551904230808e-05
12                                     1.8872546323674903e-05
13                                    -2.1135751440876679e-06
14                                    -1.3460005913064333e-05
15                                    -6.8413458232268777e-06
16                                     6.3179401451072864e-06
17                                    -1.5965559343163570e-05
18                                    -3.1835767297985480e-06
19                                    -3.5085284328891832e-06
20                                    -4.1218089455861729e-06
21                                     1.5602088727066795e-06
22                                    -1.0369373679076514e-05
23                                    -7.0935974853471220e-06
24                                     4.7188025575338488e-06
25                                     5.7333436448837698e-07
26                                     8.0029038148685507e-06
27                                     5.6164911281490358e-06
28                                    -7.8835724094282120e-07
29                                    -1.6399687344492280e-06
30                                     2.2083843490389506e-06
31                                    -6.0019304441570501e-06
32                                    -8.0918522542326819e-06
33                                    -4.0602680605292152e-02
34                                     4.5682525705202662e-02
35                                     1.8683903462238118e-02
36                                    -8.1521365582901822e-05
37                                     1.4692985131519506e-06
38                                     2.1778344595406619e-05
39                                     1.2454706648496838e-06
40                                     8.4860930215139262e-06
41                                     1.0163754677982207e-05
42                                     1.5184136755655176e-05
43                                    -3.7168727181469520e-07
44                                     2.6617706592440096e-05
45                                    -4.5371037476336809e-06
46                                     2.8931041816017552e-05
47                                     2.8359692236488445e-06
48                                     4.0668295681691322e-02
49                                    -4.5760323237109685e-02
50                                    -1.8727064106495012e-02
51                                     3.5986607831975620e-05
52                                     2.9212129361035587e-05
53                                     5.5058750207203733e-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 312
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.670237909323    4.134951097587    3.825281512975
              C     -3.384776622648    5.138746495377    3.003439985678
              C     -1.127369426706    3.837834424168    3.411289343065
              C     -1.194806689293    1.510115965097    4.650393931701
              C     -3.475803018415    0.505138555440    5.476436211785
              C     -5.718373019664    1.817742699410    5.065974067856
              H     -7.411148879220    5.155347227543    3.488679689763
              H     -7.497067306551    1.030134746956    5.699041542484
              H     -3.352101575972    6.939929704703    2.028682959221
              H      0.547276935166    0.475125320981    4.951040852674
              H     -3.507216192856   -1.306888117562    6.425640802213
              C      1.338201572611    4.976624209009    2.600303137274
              N      2.611968709817    6.404061385550    4.673586151727
              H      2.865384984097    5.230845534910    6.177578481728
              H      1.421914453522    7.785468749241    5.295233576118
              H      1.098388428915    6.252111979339    1.008145577345
              H      2.833611793068    3.293900856767    1.916614451344
              Cu     5.854047725014    7.937631763495    3.837626363370
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 312
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2797463019550559e-01
1                                     -2.0801410714125357e-01
2                                      1.6245233483897970e-01
3                                     -2.0987659092044897e-01
4                                     -1.2658638522046139e-01
5                                     -1.3442197554360558e-01
6                                      1.4274202489702126e-01
7                                      1.4483570850627880e-01
8                                      1.3707255756521186e-01
9                                      1.3741432513117191e-01
10                                     1.4268036829077158e-01
11                                    -1.5289066412161478e-01
12                                    -4.1641375176796291e-01
13                                     2.7675957662512807e-01
14                                     2.7579667246019013e-01
15                                     1.5705901126225219e-01
16                                     1.4248315234221998e-01
17                                     6.5688237299200125e-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 312
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3458728831547973e-01
1                                     -1.1040314020714437e-01
2                                     -1.7124386278621984e-01
3                                     -1.1159264993614038e-01
4                                     -1.3454280690273368e-01
5                                     -1.3342943460807355e-01
6                                      1.5076627746873983e-01
7                                      1.5063877196625275e-01
8                                      1.5296065708438822e-01
9                                      1.5252842118492427e-01
10                                     1.5076415895916129e-01
11                                    -2.3340940216398920e-01
12                                    -1.6945729558952571e-02
13                                     1.9804087122463332e-01
14                                     1.9871602672167743e-01
15                                     1.4822701576316666e-01
16                                     1.7251702380956879e-01
17                                     5.7099509029660922e-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 312
   &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                                      1.4059108335407071e+00
1                                      1.3897884692241345e+00
2                                      9.7297124557047532e-01
3                                      1.3458999998565466e+00
4                                      9.7593240355960686e-01
5                                      1.3286325920181135e+00
6                                      9.0257561863152802e-01
7                                      1.4139693691606507e+00
8                                      9.7616088384264199e-01
9                                      1.3826668824162245e+00
10                                     9.7322787200064831e-01
11                                     9.6760099121983645e-01
12                                     8.6360907945020504e-01
13                                     9.7857718642724445e-01
14                                     9.6243663814036406e-01
15                                     9.0918004058306279e-01
16                                     9.0715379482665903e-01
17                                     6.4075757537426148e-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                                      6.1279746301955047e+00
1                                      6.2080141071412518e+00
2                                      5.8375476651610256e+00
3                                      6.2098765909204534e+00
4                                      6.1265863852204578e+00
5                                      6.1344219755436056e+00
6                                      8.5725797510297896e-01
7                                      8.5516429149372097e-01
8                                      8.6292744243478781e-01
9                                      8.6258567486882853e-01
10                                     8.5731963170922842e-01
11                                     6.1528906641216121e+00
12                                     7.4164137517679620e+00
13                                     7.2324042337487215e-01
14                                     7.2420332753981020e-01
15                                     8.4294098873774814e-01
16                                     8.5751684765777980e-01
17                                     2.8343117627008002e+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                                     -1.2797463019550470e-01
1                                     -2.0801410714125179e-01
2                                      1.6245233483897437e-01
3                                     -2.0987659092045341e-01
4                                     -1.2658638522045784e-01
5                                     -1.3442197554360558e-01
6                                      1.4274202489702104e-01
7                                      1.4483570850627903e-01
8                                      1.3707255756521219e-01
9                                      1.3741432513117147e-01
10                                     1.4268036829077158e-01
11                                    -1.5289066412161212e-01
12                                    -4.1641375176796203e-01
13                                     2.7675957662512785e-01
14                                     2.7579667246018980e-01
15                                     1.5705901126225186e-01
16                                     1.4248315234222020e-01
17                                     6.5688237299199770e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8716154720446152e+00
1                                      3.9271000185883018e+00
2                                      3.5797722337881517e+00
3                                      3.9155932489099765e+00
4                                      3.8718928333643445e+00
5                                      3.8809472899701341e+00
6                                      9.6514149288935713e-01
7                                      9.6398991153330738e-01
8                                      9.6991935375558147e-01
9                                      9.7115063133616175e-01
10                                     9.6511351432576253e-01
11                                     3.7494045591134366e+00
12                                     3.3532090584210525e+00
13                                     9.2914585229203306e-01
14                                     9.2909183565853193e-01
15                                     9.6955252828583927e-01
16                                     9.6462887407435050e-01
17                                     6.9196792573781352e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8716154720443408e+00
1                                      3.9271000185884173e+00
2                                      3.5797722337880700e+00
3                                      3.9155932489099232e+00
4                                      3.8718928333643081e+00
5                                      3.8809472899700062e+00
6                                      9.6514149288930173e-01
7                                      9.6398991153330671e-01
8                                      9.6991935375558080e-01
9                                      9.7115063133615742e-01
10                                     9.6511351432575831e-01
11                                     3.7494045591132439e+00
12                                     3.3532090584210987e+00
13                                     9.2914585229203395e-01
14                                     9.2909183565853315e-01
15                                     9.6955252828581906e-01
16                                     9.6462887407433540e-01
17                                     6.9196792573779220e-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 312
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671483829651995e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 312
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671483829651995e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8873307377939796e+01
   &eCorr [&Type "Double"]      -3.8526039575524278e+00
   &eXC [&Type "Double"]      -9.2725911335492228e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 312
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0025713900000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3933994842499999e+02
$End
$SCF_Timings
   &GeometryIndex 312
   &TOTAL [&Type "Double"]       6.0471229999999991e+00
   &PREP [&Type "Double"]       1.4881420000000001e+00
   &FOCK [&Type "Double"]       4.8566760000000002e+00
   &DENS [&Type "Double"]       5.1995999999999931e-02
   &ETOT [&Type "Double"]       3.3015999999999934e-02
   &POP [&Type "Double"]       1.0569610000000003e+00
   &TRAFO [&Type "Double"]       4.3369000000000213e-02
   &DIIS [&Type "Double"]       5.6918000000000024e-02
   &SOSCF [&Type "Double"]       1.7725999999999997e-01
   &XC [&Type "Double"]       7.7728099999999989e-01
   &FOCKSTART [&Type "Double"]       3.3286999999999844e-02
   &SOLV [&Type "Double"]       5.3103999999999996e-01
   &SOLV_INIT [&Type "Double"]       1.2626800000000005e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       7.0301999999994091e-02
   &INT_DENS [&Type "Double"]       6.1562000000004780e-02
   &INT_DENSIO [&Type "Double"]       9.5309150899999986e+02
   &INT_FUNC [&Type "Double"]       6.8540000000014700e-03
   &INT_POT [&Type "Double"]       6.5012000000000736e-02
   &INT_POTIO [&Type "Double"]       2.3269999999970814e-03
   &INT_SUM [&Type "Double"]       5.3500000000017423e-04
   &SPLITRIJ [&Type "Double"]       3.3440999999999965e-01
   &COSX [&Type "Double"]       3.6971569999999989e+00
$End
$VdW_Correction
   &GeometryIndex 312
   &vdW [&Type "Double"]      -3.3484642890302251e-02
$End
$Single_Point_Data
   &GeometryIndex 312
   &FinalEnergy [&Type "Double"]      -1.9671818676080898e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 312
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7166481708563870e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7371745115306890e+01
1                                      1.5395381211577908e+01
2                                     -7.5547778661253406e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4183902303268301e+01
1                                     -1.3492989597393645e+01
2                                      9.3446934492024614e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1878428120385891e+00
1                                      1.9023916141842623e+00
2                                      1.7899155830771207e-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 313
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.668839550199    4.134359644782    3.824248523751
              C     -3.383080161847    5.137367721892    3.002274356488
              C     -1.126004374794    3.836071219214    3.410731814074
              C     -1.194077193847    1.508767685550    4.650581270696
              C     -3.475372245867    0.504577930515    5.476756945003
              C     -5.717607947643    1.817562272497    5.065684171110
              H     -7.409489177537    5.155045132650    3.487172209842
              H     -7.496535150043    1.030564954513    5.698856934786
              H     -3.349911990810    6.938229181768    2.026939322558
              H      0.547744757356    0.473475822917    4.951707485938
              H     -3.507278887435   -1.307135520065    6.426543144517
              C      1.339894671950    4.974036019277    2.599584495783
              N      2.613814778262    6.401850545107    4.672513728615
              H      2.866837220040    5.229061694012    6.176905506265
              H      1.424024289332    7.783730327528    5.293616301980
              H      1.100506103288    6.249065254797    1.006995650512
              H      2.810954666231    3.317782295691    1.927546338421
              Cu     5.856314155124    7.934410415369    3.836330437983
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 313
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2793123014404006e-01
1                                     -2.0774275558016964e-01
2                                      1.6147392172233666e-01
3                                     -2.1008422534819271e-01
4                                     -1.2659366287583573e-01
5                                     -1.3450994023431662e-01
6                                      1.4267421515916501e-01
7                                      1.4479089196098538e-01
8                                      1.3699384957513572e-01
9                                      1.3739535421008331e-01
10                                     1.4264739297971962e-01
11                                    -1.5089158049903961e-01
12                                    -4.1709891464680826e-01
13                                     2.7662350365750799e-01
14                                     2.7569454001771021e-01
15                                     1.5620266268112870e-01
16                                     1.4373126352764320e-01
17                                     6.5662471383664212e-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 313
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3464417570221965e-01
1                                     -1.1046382142457034e-01
2                                     -1.7046470649322654e-01
3                                     -1.1158971721229971e-01
4                                     -1.3460030439140436e-01
5                                     -1.3351746178154489e-01
6                                      1.5073458312877830e-01
7                                      1.5061903094566254e-01
8                                      1.5292044676320593e-01
9                                      1.5255526181430235e-01
10                                     1.5074556614268309e-01
11                                    -2.3313714474993397e-01
12                                    -1.6615114646942430e-02
13                                     1.9800796767023976e-01
14                                     1.9867433834514736e-01
15                                     1.4843556241685796e-01
16                                     1.7116396660250754e-01
17                                     5.7117572257240212e-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 313
   &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                                      1.4059029991030729e+00
1                                      1.3896894176759571e+00
2                                      9.7303826618799738e-01
3                                      1.3456203070111128e+00
4                                      9.7602340960275280e-01
5                                      1.3289490136543518e+00
6                                      9.0249555400030146e-01
7                                      1.4136223847141438e+00
8                                      9.7630521937996928e-01
9                                      1.3827788095170255e+00
10                                     9.7324551581290952e-01
11                                     9.6762726737912785e-01
12                                     8.6255401888070926e-01
13                                     9.7866194332679246e-01
14                                     9.6466281091999440e-01
15                                     9.0927813311950267e-01
16                                     9.0749656314115490e-01
17                                     6.4122677082727042e-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                                      6.1279312301440418e+00
1                                      6.2077427555801679e+00
2                                      5.8385260782776633e+00
3                                      6.2100842253481954e+00
4                                      6.1265936628758340e+00
5                                      6.1345099402343140e+00
6                                      8.5732578484083533e-01
7                                      8.5520910803901418e-01
8                                      8.6300615042486362e-01
9                                      8.6260464578991680e-01
10                                     8.5735260702028016e-01
11                                     6.1508915804990387e+00
12                                     7.4170989146468109e+00
13                                     7.2337649634249246e-01
14                                     7.2430545998228912e-01
15                                     8.4379733731887108e-01
16                                     8.5626873647235624e-01
17                                     2.8343375286163372e+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                                     -1.2793123014404184e-01
1                                     -2.0774275558016786e-01
2                                      1.6147392172233666e-01
3                                     -2.1008422534819537e-01
4                                     -1.2659366287583396e-01
5                                     -1.3450994023431395e-01
6                                      1.4267421515916467e-01
7                                      1.4479089196098582e-01
8                                      1.3699384957513638e-01
9                                      1.3739535421008320e-01
10                                     1.4264739297971984e-01
11                                    -1.5089158049903872e-01
12                                    -4.1709891464681093e-01
13                                     2.7662350365750754e-01
14                                     2.7569454001771088e-01
15                                     1.5620266268112892e-01
16                                     1.4373126352764376e-01
17                                     6.5662471383662790e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8714387700455495e+00
1                                      3.9262136644067809e+00
2                                      3.5796231421289093e+00
3                                      3.9151547280599246e+00
4                                      3.8715722114854128e+00
5                                      3.8809867302570860e+00
6                                      9.6515112686460891e-01
7                                      9.6399846458755956e-01
8                                      9.6988659642911479e-01
9                                      9.7095850163577979e-01
10                                     9.6511391255164625e-01
11                                     3.7497549316314984e+00
12                                     3.3528371855991974e+00
13                                     9.2923402663243726e-01
14                                     9.2914099458735688e-01
15                                     9.6973686767671463e-01
16                                     9.6485194148636422e-01
17                                     6.9230393704981452e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8714387700456729e+00
1                                      3.9262136644068306e+00
2                                      3.5796231421290026e+00
3                                      3.9151547280601822e+00
4                                      3.8715722114854660e+00
5                                      3.8809867302570291e+00
6                                      9.6515112686463200e-01
7                                      9.6399846458754601e-01
8                                      9.6988659642910102e-01
9                                      9.7095850163583175e-01
10                                     9.6511391255165146e-01
11                                     3.7497549316315988e+00
12                                     3.3528371855992170e+00
13                                     9.2923402663243471e-01
14                                     9.2914099458735311e-01
15                                     9.6973686767672540e-01
16                                     9.6485194148637921e-01
17                                     6.9230393704980031e-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 313
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671507187913462e+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"]      -1.9671507187913462e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8877661475167614e+01
   &eCorr [&Type "Double"]      -3.8528881053776924e+00
   &eXC [&Type "Double"]      -9.2730549580545301e+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"]      -1.0027564300000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3889548553099996e+02
$End
$SCF_Timings
   &GeometryIndex 313
   &TOTAL [&Type "Double"]       1.0863078000000000e+01
   &PREP [&Type "Double"]       1.5037080000000000e+00
   &FOCK [&Type "Double"]       9.2372400000000017e+00
   &DENS [&Type "Double"]       1.2839800000000068e-01
   &ETOT [&Type "Double"]       7.1778999999998927e-02
   &POP [&Type "Double"]       1.0576229999999995e+00
   &TRAFO [&Type "Double"]       8.9473000000000358e-02
   &DIIS [&Type "Double"]       2.1878399999999987e-01
   &SOSCF [&Type "Double"]       3.3590800000000121e-01
   &XC [&Type "Double"]       1.5616080000000006e+00
   &FOCKSTART [&Type "Double"]       2.9672999999997618e-02
   &SOLV [&Type "Double"]       1.0253829999999988e+00
   &SOLV_INIT [&Type "Double"]       1.1823300000000003e-01
   &INT_BF [&Type "Double"]       1.4499599999999724e-01
   &INT_DENS [&Type "Double"]       1.3996000000000697e-01
   &INT_DENSIO [&Type "Double"]       3.0168622299999997e+03
   &INT_FUNC [&Type "Double"]       1.2024999999991515e-02
   &INT_POT [&Type "Double"]       1.2772800000001228e-01
   &INT_POTIO [&Type "Double"]       4.9939999999990548e-03
   &INT_SUM [&Type "Double"]       8.0699999999778171e-04
   &SPLITRIJ [&Type "Double"]       1.1829499999999988e+00
   &COSX [&Type "Double"]       5.7207359999999969e+00
$End
$VdW_Correction
   &GeometryIndex 313
   &vdW [&Type "Double"]      -3.3488420408898240e-02
$End
$Single_Point_Data
   &GeometryIndex 313
   &FinalEnergy [&Type "Double"]      -1.9671842072117552e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 313
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.4025867127281023e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.7822800177550542e-06
1                                     -3.3719490710057678e-05
2                                      2.6833078637399346e-05
3                                      5.1617559300610820e-05
4                                      5.2498986421615977e-05
5                                     -8.6191050196075759e-05
6                                      3.2090421158174171e-04
7                                     -2.2958042189336826e-04
8                                     -5.1902163520413917e-05
9                                     -6.0312615896451381e-05
10                                    -3.4520850617837900e-05
11                                     7.1615200921425857e-05
12                                     3.8820950745230249e-05
13                                     1.3329244671623586e-05
14                                    -1.2909897010167067e-06
15                                    -1.6713319740227094e-05
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13                                     1.9797361299381711e-01
14                                     1.9856220393290758e-01
15                                     1.4846444026381311e-01
16                                     1.7122039789291554e-01
17                                     5.7100429120976415e-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 316
   &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                                      1.4061199359266283e+00
1                                      1.3893514118840296e+00
2                                      9.7302734834548144e-01
3                                      1.3451413767204752e+00
4                                      9.7608067026889378e-01
5                                      1.3297566430985495e+00
6                                      9.0243003009093936e-01
7                                      1.4131738275524643e+00
8                                      9.7633730573118727e-01
9                                      1.3830622991454351e+00
10                                     9.7326735536377529e-01
11                                     9.6763564586827011e-01
12                                     8.6262334397971141e-01
13                                     9.7871749152474330e-01
14                                     9.6447667695343231e-01
15                                     9.0927573163830722e-01
16                                     9.0755055999810286e-01
17                                     6.4150671972782147e-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                                      6.1278973773205188e+00
1                                      6.2080274630998762e+00
2                                      5.8386757784997876e+00
3                                      6.2098202558967861e+00
4                                      6.1266471490535004e+00
5                                      6.1344832053016987e+00
6                                      8.5730619281147069e-01
7                                      8.5521454464130198e-01
8                                      8.6300483846302689e-01
9                                      8.6271219929172216e-01
10                                     8.5736732652405845e-01
11                                     6.1505965303881514e+00
12                                     7.4171838492684206e+00
13                                     7.2340708984242763e-01
14                                     7.2424620822741814e-01
15                                     8.4400115160667499e-01
16                                     8.5583807648232801e-01
17                                     2.8343570763280560e+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                                     -1.2789737732051876e-01
1                                     -2.0802746309987619e-01
2                                      1.6132422150021242e-01
3                                     -2.0982025589678610e-01
4                                     -1.2664714905350039e-01
5                                     -1.3448320530169866e-01
6                                      1.4269380718852931e-01
7                                      1.4478545535869802e-01
8                                      1.3699516153697311e-01
9                                      1.3728780070827784e-01
10                                     1.4263267347594155e-01
11                                    -1.5059653038815135e-01
12                                    -4.1718384926842056e-01
13                                     2.7659291015757237e-01
14                                     2.7575379177258186e-01
15                                     1.5599884839332501e-01
16                                     1.4416192351767199e-01
17                                     6.5642923671943976e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8713346575363783e+00
1                                      3.9258711872116860e+00
2                                      3.5800076084905594e+00
3                                      3.9156945794074485e+00
4                                      3.8715243814593574e+00
5                                      3.8809052526888985e+00
6                                      9.6514448653383555e-01
7                                      9.6399693131743447e-01
8                                      9.6989613206974512e-01
9                                      9.7096218188121874e-01
10                                     9.6511666426861531e-01
11                                     3.7499751281856231e+00
12                                     3.3531871316664201e+00
13                                     9.2923729824761625e-01
14                                     9.2919125076597986e-01
15                                     9.6974804399464254e-01
16                                     9.6490728407891657e-01
17                                     6.9270764479757929e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8713346575362344e+00
1                                      3.9258711872115990e+00
2                                      3.5800076084904493e+00
3                                      3.9156945794072335e+00
4                                      3.8715243814593983e+00
5                                      3.8809052526885539e+00
6                                      9.6514448653382501e-01
7                                      9.6399693131735720e-01
8                                      9.6989613206973091e-01
9                                      9.7096218188121752e-01
10                                     9.6511666426864995e-01
11                                     3.7499751281857669e+00
12                                     3.3531871316665143e+00
13                                     9.2923729824763290e-01
14                                     9.2919125076597742e-01
15                                     9.6974804399466885e-01
16                                     9.6490728407892523e-01
17                                     6.9270764479776403e-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 316
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671507077874801e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 316
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671507077874801e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8877242739743878e+01
   &eCorr [&Type "Double"]      -3.8528536302227416e+00
   &eXC [&Type "Double"]      -9.2730096369966617e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 316
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026075800000001e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3898230861599995e+02
$End
$SCF_Timings
   &GeometryIndex 316
   &TOTAL [&Type "Double"]       6.2159279999999999e+00
   &PREP [&Type "Double"]       1.6150030000000000e+00
   &FOCK [&Type "Double"]       5.0427030000000013e+00
   &DENS [&Type "Double"]       5.1279000000000075e-02
   &ETOT [&Type "Double"]       3.2659000000000216e-02
   &POP [&Type "Double"]       8.1878399999999996e-01
   &TRAFO [&Type "Double"]       4.2051999999999978e-02
   &DIIS [&Type "Double"]       5.5123000000000033e-02
   &SOSCF [&Type "Double"]       1.7013199999999928e-01
   &XC [&Type "Double"]       8.9677999999999969e-01
   &FOCKSTART [&Type "Double"]       1.9291999999999421e-02
   &SOLV [&Type "Double"]       4.8484199999999911e-01
   &SOLV_INIT [&Type "Double"]       1.4290099999999994e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       5.7440999999995412e-02
   &INT_DENS [&Type "Double"]       5.5577000000003984e-02
   &INT_DENSIO [&Type "Double"]       1.0103576550000000e+03
   &INT_FUNC [&Type "Double"]       5.3760000000009356e-03
   &INT_POT [&Type "Double"]       6.3874000000002429e-02
   &INT_POTIO [&Type "Double"]       2.1979999999959254e-03
   &INT_SUM [&Type "Double"]       7.4799999999974887e-04
   &SPLITRIJ [&Type "Double"]       3.1372799999999956e-01
   &COSX [&Type "Double"]       3.8168759999999997e+00
$End
$VdW_Correction
   &GeometryIndex 316
   &vdW [&Type "Double"]      -3.3487590933668918e-02
$End
$Single_Point_Data
   &GeometryIndex 316
   &FinalEnergy [&Type "Double"]      -1.9671841953784137e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 316
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7180917568235845e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7372363146452809e+01
1                                      1.5405914446023491e+01
2                                     -7.6753563174059292e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4182325572200181e+01
1                                     -1.3503900528950988e+01
2                                      9.4134485554189107e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1900375742526279e+00
1                                      1.9020139170725034e+00
2                                      1.7380922380129815e-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 317
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.664397062480    4.137606813398    3.829297016804
              C     -3.377492688778    5.137445236166    3.006943773465
              C     -1.122636231104    3.830811262545    3.410440472277
              C     -1.194238412299    1.501204685552    4.645603184368
              C     -3.476861266163    0.499798620873    5.471995898582
              C     -5.716698291588    1.818233033260    5.066011709637
              H     -7.403334205286    5.162487430980    3.496083407071
              H     -7.496621531960    1.033691010471    5.699451086593
              H     -3.341693748891    6.940045111118    2.034832184579
              H      0.545779120713    0.461959811210    4.943684205085
              H     -3.511487460382   -1.313705163532    6.418274381391
              C      1.346583714805    4.963528345564    2.598410682947
              N      2.610768494094    6.407049516485    4.668608897989
              H      2.860388629900    5.243262821552    6.180585651471
              H      1.416608548456    7.790303088735    5.277457739962
              H      1.106883644377    6.233093701357    1.000987171733
              H      2.796970071398    3.331842799163    1.950909993263
              Cu     5.853372636748    7.940164473118    3.835411181102
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 317
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2783553617474830e-01
1                                     -2.0778018142783772e-01
2                                      1.6038632161188637e-01
3                                     -2.0999706809354990e-01
4                                     -1.2668024806282130e-01
5                                     -1.3462720475814027e-01
6                                      1.4264263461982229e-01
7                                      1.4475267729825370e-01
8                                      1.3690359951112163e-01
9                                      1.3728327600264101e-01
10                                     1.4260817118923663e-01
11                                    -1.4856223366512467e-01
12                                    -4.1781885317631673e-01
13                                     2.7646277962959176e-01
14                                     2.7566841615809146e-01
15                                     1.5518118388381463e-01
16                                     1.4526221997955635e-01
17                                     6.5615004547494138e-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 317
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3472281630828764e-01
1                                     -1.1062791845453557e-01
2                                     -1.6951230784525251e-01
3                                     -1.1160007275789585e-01
4                                     -1.3468033218803477e-01
5                                     -1.3363937821880167e-01
6                                      1.5071115096681242e-01
7                                      1.5060029512225892e-01
8                                      1.5288542068815214e-01
9                                      1.5257453918675323e-01
10                                     1.5072153126220300e-01
11                                    -2.3210321752453922e-01
12                                    -1.6471211477036896e-02
13                                     1.9794708240743952e-01
14                                     1.9853336382847264e-01
15                                     1.4870591573560676e-01
16                                     1.6950647352533932e-01
17                                     5.7117148205178481e-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 317
   &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                                      1.4061183426315027e+00
1                                      1.3892939192506069e+00
2                                      9.7307454571806740e-01
3                                      1.3448021303565127e+00
4                                      9.7619527367217163e-01
5                                      1.3300923775677123e+00
6                                      9.0246904428457786e-01
7                                      1.4128617423563750e+00
8                                      9.7643661213639488e-01
9                                      1.3831813511486766e+00
10                                     9.7327325580668056e-01
11                                     9.6764531506779505e-01
12                                     8.6154076340664909e-01
13                                     9.7875480690011263e-01
14                                     9.6671295137675928e-01
15                                     9.0936866786974124e-01
16                                     9.0787514789961077e-01
17                                     6.4197042395875803e-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                                      6.1278355361747439e+00
1                                      6.2077801814278395e+00
2                                      5.8396136783881110e+00
3                                      6.2099970680935535e+00
4                                      6.1266802480628186e+00
5                                      6.1346272047581403e+00
6                                      8.5735736538017826e-01
7                                      8.5524732270174608e-01
8                                      8.6309640048887837e-01
9                                      8.6271672399735899e-01
10                                     8.5739182881076337e-01
11                                     6.1485622336651193e+00
12                                     7.4178188531763123e+00
13                                     7.2353722037040824e-01
14                                     7.2433158384190854e-01
15                                     8.4481881611618492e-01
16                                     8.5473778002044365e-01
17                                     2.8343849954525055e+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                                     -1.2783553617474386e-01
1                                     -2.0778018142783949e-01
2                                      1.6038632161188904e-01
3                                     -2.0999706809355345e-01
4                                     -1.2668024806281863e-01
5                                     -1.3462720475814027e-01
6                                      1.4264263461982174e-01
7                                      1.4475267729825392e-01
8                                      1.3690359951112163e-01
9                                      1.3728327600264101e-01
10                                     1.4260817118923663e-01
11                                    -1.4856223366511934e-01
12                                    -4.1781885317631229e-01
13                                     2.7646277962959176e-01
14                                     2.7566841615809146e-01
15                                     1.5518118388381508e-01
16                                     1.4526221997955635e-01
17                                     6.5615004547494493e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8711627892248668e+00
1                                      3.9249403558213221e+00
2                                      3.5800199191318729e+00
3                                      3.9151954685426045e+00
4                                      3.8712563314463759e+00
5                                      3.8810009782875046e+00
6                                      9.6514775491037486e-01
7                                      9.6400526557982513e-01
8                                      9.6987318978306047e-01
9                                      9.7077608054946718e-01
10                                     9.6511963001408840e-01
11                                     3.7503362855027405e+00
12                                     3.3527883028794410e+00
13                                     9.2932051692400697e-01
14                                     9.2922941218284238e-01
15                                     9.6991161108722257e-01
16                                     9.6525126927919991e-01
17                                     6.9303427428523889e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8711627892249902e+00
1                                      3.9249403558212466e+00
2                                      3.5800199191314741e+00
3                                      3.9151954685423860e+00
4                                      3.8712563314461628e+00
5                                      3.8810009782873349e+00
6                                      9.6514775491041360e-01
7                                      9.6400526557980970e-01
8                                      9.6987318978306958e-01
9                                      9.7077608054945386e-01
10                                     9.6511963001402901e-01
11                                     3.7503362855027085e+00
12                                     3.3527883028794800e+00
13                                     9.2932051692400219e-01
14                                     9.2922941218283839e-01
15                                     9.6991161108721591e-01
16                                     9.6525126927921190e-01
17                                     6.9303427428534548e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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11                                     0.0000000000000000e+00
12                                     0.0000000000000000e+00
13                                     0.0000000000000000e+00
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 317
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671527557324521e+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"]      -1.9671527557324521e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8882030238427831e+01
   &eCorr [&Type "Double"]      -3.8531476551652997e+00
   &eXC [&Type "Double"]      -9.2735177893593132e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 317
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0027947000000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3854939677899995e+02
$End
$SCF_Timings
   &GeometryIndex 317
   &TOTAL [&Type "Double"]       7.1168190000000005e+00
   &PREP [&Type "Double"]       1.5223199999999999e+00
   &FOCK [&Type "Double"]       5.2231530000000008e+00
   &DENS [&Type "Double"]       6.6808999999999230e-02
   &ETOT [&Type "Double"]       3.9967000000000308e-02
   &POP [&Type "Double"]       1.6801479999999991e+00
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   &SOSCF [&Type "Double"]       1.3446499999999917e-01
   &XC [&Type "Double"]       9.7497799999999968e-01
   &FOCKSTART [&Type "Double"]       2.1254999999999580e-02
   &SOLV [&Type "Double"]       6.0349500000000011e-01
   &SOLV_INIT [&Type "Double"]       1.4150200000000002e-01
   &INT_BF [&Type "Double"]       7.1101000000002301e-02
   &INT_DENS [&Type "Double"]       6.9171000000006089e-02
   &INT_DENSIO [&Type "Double"]       1.2389931500000000e+03
   &INT_FUNC [&Type "Double"]       6.3800000000036050e-03
   &INT_POT [&Type "Double"]       7.3458999999997499e-02
   &INT_POTIO [&Type "Double"]       2.5919999999972632e-03
   &INT_SUM [&Type "Double"]       7.4399999999918975e-04
   &SPLITRIJ [&Type "Double"]       3.7978199999999962e-01
   &COSX [&Type "Double"]       4.2907069999999994e+00
$End
$VdW_Correction
   &GeometryIndex 317
   &vdW [&Type "Double"]      -3.3493733705892675e-02
$End
$Single_Point_Data
   &GeometryIndex 317
   &FinalEnergy [&Type "Double"]      -1.9671862494661580e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 317
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.5891528498997565e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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1                                     -3.2444434323641928e-05
2                                      2.5395808476246497e-05
3                                      6.2348640417905386e-05
4                                      4.8830262913334541e-05
5                                     -8.4230208365744931e-05
6                                      3.0670997589576584e-04
7                                     -2.2854095386752948e-04
8                                     -4.6227395316477120e-05
9                                     -6.0545236502606003e-05
10                                    -2.6637971719654864e-05
11                                     6.5925426036267588e-05
12                                     3.9897727970679967e-05
13                                     1.1435139724276543e-05
14                                    -1.3137916463408397e-06
15                                    -1.7224840603319628e-05
16                                     1.8285720414527003e-05
17                                    -1.8391187189364168e-05
18                                     6.7050939886490824e-06
19                                     1.8872095036497841e-07
20                                    -8.2627574579852196e-06
21                                     4.4144288023607002e-07
22                                    -1.0330881236664618e-05
23                                    -1.3938960290139820e-05
24                                    -4.2933692325666892e-06
25                                     2.6393901060675390e-06
26                                     4.0524656942994694e-07
27                                    -5.5194091352046371e-06
28                                     1.0084679550613962e-05
29                                    -2.5855347912428429e-05
30                                     2.0576819436434249e-06
31                                    -5.0615567363394278e-06
32                                    -1.1364107834200616e-05
33                                    -3.4453843854034376e-02
34                                     3.8787786723787555e-02
35                                     1.5532804003295481e-02
36                                     7.0352403417881112e-05
37                                    -3.7138188162708590e-04
38                                    -1.8313000408790096e-04
39                                     2.7595312429092738e-06
40                                     1.1748608849607622e-05
41                                     7.4083088708832233e-06
42                                    -7.7735543995484320e-05
43                                     2.0891898409021426e-05
44                                    -1.8891837642592298e-05
45                                     2.0703927011937018e-04
46                                    -2.0316150356155702e-04
47                                    -5.4634367298142224e-05
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50                                    -1.5163561634632925e-02
51                                     4.6297213372496152e-05
52                                     2.6090491218704807e-05
53                                    -2.1373673204157120e-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 318
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.663619463234    4.138698038331    3.830906067634
              C     -3.376388424929    5.137936345503    3.008785840948
              C     -1.122033447373    3.829892901225    3.410751010310
              C     -1.194565631991    1.499498745679    4.644321342656
              C     -3.477546170234    0.498638254413    5.470541909212
              C     -5.716784147513    1.818495956247    5.066074505604
              H     -7.402141156027    5.164672727249    3.498838700767
              H     -7.496932835763    1.034497399250    5.699550434444
              H     -3.339916625131    6.941103551172    2.037763152911
              H      0.545016099176    0.459213365938    4.941587865095
              H     -3.512845948307   -1.315429188225    6.415718878688
              C      1.348454030021    4.960695193049    2.598032631255
              N      2.609515726078    6.409136532435    4.667804685880
              H      2.858716952805    5.247781966824    6.181734600464
              H      1.413835637707    7.792225792070    5.273645998984
              H      1.107831166526    6.229484001390    0.999754984656
              H      2.799728624295    3.328558402632    1.953667053158
              Cu     5.851569575455    7.943722612831    3.835508975654
$End
$SCF_Energy
   &GeometryIndex 318
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671528366366440e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 318
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671528366366440e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8881478423296045e+01
   &eCorr [&Type "Double"]      -3.8531199256261948e+00
   &eXC [&Type "Double"]      -9.2734598348922233e+01
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$End
$Solvation_Details
   &GeometryIndex 318
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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"]      -1.0027274100000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3859193246300003e+02
$End
$SCF_Timings
   &GeometryIndex 318
   &TOTAL [&Type "Double"]       6.9725450000000002e+00
   &PREP [&Type "Double"]       1.4544840000000001e+00
   &FOCK [&Type "Double"]       5.7187530000000013e+00
   &DENS [&Type "Double"]       5.8718999999999966e-02
   &ETOT [&Type "Double"]       4.0218000000001641e-02
   &POP [&Type "Double"]       1.0000000010279564e-06
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   &XC [&Type "Double"]       1.0129619999999977e+00
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   &SOLV [&Type "Double"]       5.2104999999999935e-01
   &SOLV_INIT [&Type "Double"]       1.1486300000000016e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       5.4553999999997771e-02
   &INT_DENS [&Type "Double"]       5.5705000000009441e-02
   &INT_DENSIO [&Type "Double"]       1.2699615599999997e+03
   &INT_FUNC [&Type "Double"]       5.3720000000017087e-03
   &INT_POT [&Type "Double"]       5.5444999999993971e-02
   &INT_POTIO [&Type "Double"]       2.3400000000015631e-03
   &INT_SUM [&Type "Double"]       1.1399999999985866e-03
   &SPLITRIJ [&Type "Double"]       3.7512400000000135e-01
   &COSX [&Type "Double"]       4.3236200000000000e+00
$End
$VdW_Correction
   &GeometryIndex 318
   &vdW [&Type "Double"]      -3.3492701715126603e-02
$End
$Single_Point_Data
   &GeometryIndex 318
   &FinalEnergy [&Type "Double"]      -1.9671863293383592e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 318
   &NAtoms [&Type "Integer"] 18
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   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
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5                                     -4.5469578820715826e-05
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7                                     -9.3963698022229530e-05
8                                      3.5949186417293566e-06
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10                                    -1.6492801036563256e-05
11                                     4.2545825177734878e-05
12                                     2.9884720547162911e-05
13                                     4.7478387369188804e-06
14                                    -1.6974973167545250e-05
15                                    -1.4612231571413576e-05
16                                     2.2035518434218191e-05
17                                    -1.6761909741907401e-05
18                                     1.0380851733755403e-06
19                                    -1.4718345400456165e-06
20                                    -5.5881347517775952e-06
21                                     2.2573681677923434e-06
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23                                    -9.4065706066447769e-06
24                                     2.9256259786796749e-07
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52                                     3.2242322525673304e-05
53                                    -5.3639442476241918e-07
   &Method [&Type "String"] "SCF"
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$End
$Geometry
   &GeometryIndex 319
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.194845846190    1.497289286840    4.642285258765
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              C      1.350316310325    4.957743076217    2.597736661801
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              H      2.855555601860    5.253354581582    6.183242680929
              H      1.410181973809    7.795048255926    5.268288189770
              H      1.109263751549    6.224955148216    0.998143193606
              H      2.803046706314    3.324988277617    1.958235596066
              Cu     5.849575970669    7.946881766074    3.836010895014
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 319
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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
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2781448792880568e-01
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4                                     -1.2672675281136403e-01
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7                                      1.4474659476060348e-01
8                                      1.3691711376686255e-01
9                                      1.3722117247468923e-01
10                                     1.4260085525267385e-01
11                                    -1.4816768280668935e-01
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15                                     1.5499014769538810e-01
16                                     1.4557153773366815e-01
17                                     6.5600959082568266e-01
   &Method [&Type "String"] "SCF"
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 319
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
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6                                      1.5071603157064473e-01
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   &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                                      1.4063698582167778e+00
1                                      1.3890882514521863e+00
2                                      9.7303073699678289e-01
3                                      1.3445800121197957e+00
4                                      9.7617531090904219e-01
5                                      1.3306781792240727e+00
6                                      9.0243085320666983e-01
7                                      1.4126108463866283e+00
8                                      9.7644528244999396e-01
9                                      1.3834237817941415e+00
10                                     9.7326633419830721e-01
11                                     9.6764220787567135e-01
12                                     8.6164992016415964e-01
13                                     9.7881881483957378e-01
14                                     9.6651051696832968e-01
15                                     9.0937063690911457e-01
16                                     9.0791591182394915e-01
17                                     6.4219588965349494e-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                                      6.1278144879288092e+00
1                                      6.2079123904212512e+00
2                                      5.8399500891193510e+00
3                                      6.2098084769189033e+00
4                                      6.1267267528113667e+00
5                                      6.1345605393451885e+00
6                                      8.5734178449222331e-01
7                                      8.5525340523939652e-01
8                                      8.6308288623313789e-01
9                                      8.6277882752531054e-01
10                                     8.5739914474732570e-01
11                                     6.1481676828066876e+00
12                                     7.4179208139292818e+00
13                                     7.2357033249543568e-01
14                                     7.2428366224110663e-01
15                                     8.4500985230461167e-01
16                                     8.5442846226633251e-01
17                                     2.8343990409174296e+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                                     -1.2781448792880923e-01
1                                     -2.0791239042125120e-01
2                                      1.6004991088064902e-01
3                                     -2.0980847691890325e-01
4                                     -1.2672675281136669e-01
5                                     -1.3456053934518852e-01
6                                      1.4265821550777669e-01
7                                      1.4474659476060348e-01
8                                      1.3691711376686211e-01
9                                      1.3722117247468946e-01
10                                     1.4260085525267430e-01
11                                    -1.4816768280668757e-01
12                                    -4.1792081392928182e-01
13                                     2.7642966750456432e-01
14                                     2.7571633775889337e-01
15                                     1.5499014769538833e-01
16                                     1.4557153773366749e-01
17                                     6.5600959082570398e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8712331044140313e+00
1                                      3.9248396314841010e+00
2                                      3.5804848389930441e+00
3                                      3.9155757105021802e+00
4                                      3.8713271006464041e+00
5                                      3.8809844633646087e+00
6                                      9.6515229055541507e-01
7                                      9.6400734042851488e-01
8                                      9.6988512837741170e-01
9                                      9.7077359001853447e-01
10                                     9.6511933769524649e-01
11                                     3.7505416988330111e+00
12                                     3.3531316571008496e+00
13                                     9.2933345748434504e-01
14                                     9.2927154995277750e-01
15                                     9.6994056045768984e-01
16                                     9.6529236978547106e-01
17                                     6.9336595949576463e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8712331044141912e+00
1                                      3.9248396314842839e+00
2                                      3.5804848389931117e+00
3                                      3.9155757105020301e+00
4                                      3.8713271006463330e+00
5                                      3.8809844633646184e+00
6                                      9.6515229055540164e-01
7                                      9.6400734042849012e-01
8                                      9.6988512837743612e-01
9                                      9.7077359001847940e-01
10                                     9.6511933769524205e-01
11                                     3.7505416988329703e+00
12                                     3.3531316571008567e+00
13                                     9.2933345748434248e-01
14                                     9.2927154995277395e-01
15                                     9.6994056045767252e-01
16                                     9.6529236978545419e-01
17                                     6.9336595949575752e-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 319
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671528432430998e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 319
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671528432430998e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8881310651476554e+01
   &eCorr [&Type "Double"]      -3.8531079880485066e+00
   &eXC [&Type "Double"]      -9.2734418639525060e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 319
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026683400000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3861765628800003e+02
$End
$SCF_Timings
   &GeometryIndex 319
   &TOTAL [&Type "Double"]       8.1177410000000005e+00
   &PREP [&Type "Double"]       1.5309070000000000e+00
   &FOCK [&Type "Double"]       6.7925140000000006e+00
   &DENS [&Type "Double"]       9.8474000000001283e-02
   &ETOT [&Type "Double"]       5.3592999999997559e-02
   &POP [&Type "Double"]       8.5536000000000101e-01
   &TRAFO [&Type "Double"]       4.3734999999999857e-02
   &DIIS [&Type "Double"]       5.0040999999999780e-02
   &SOSCF [&Type "Double"]       3.2228000000000057e-01
   &XC [&Type "Double"]       1.3518150000000007e+00
   &FOCKSTART [&Type "Double"]       2.7635999999999550e-02
   &SOLV [&Type "Double"]       7.0771800000000029e-01
   &SOLV_INIT [&Type "Double"]       1.2081200000000014e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.8662999999981942e-02
   &INT_DENS [&Type "Double"]       8.0046000000009165e-02
   &INT_DENSIO [&Type "Double"]       1.9468947559999999e+03
   &INT_FUNC [&Type "Double"]       7.3319999999910124e-03
   &INT_POT [&Type "Double"]       7.3652999999998858e-02
   &INT_POTIO [&Type "Double"]       3.6910000000052179e-03
   &INT_SUM [&Type "Double"]       1.8790000000001861e-03
   &SPLITRIJ [&Type "Double"]       4.9575900000000006e-01
   &COSX [&Type "Double"]       4.5349940000000002e+00
$End
$VdW_Correction
   &GeometryIndex 319
   &vdW [&Type "Double"]      -3.3492870659598675e-02
$End
$Single_Point_Data
   &GeometryIndex 319
   &FinalEnergy [&Type "Double"]      -1.9671863361137594e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 319
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7196135845534277e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7378176021612393e+01
1                                      1.5407994059937806e+01
2                                     -7.7771141156973655e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4185182895332577e+01
1                                     -1.3507563260794704e+01
2                                      9.4707165363544421e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1929931262798164e+00
1                                      1.9004307991431020e+00
2                                      1.6936024206570766e-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 320
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.661038839473    4.139558978527    3.832147017070
              C     -3.373262706097    5.137055926584    3.009566377792
              C     -1.119957361595    3.826842150147    3.410062117921
              C     -1.194115959670    1.495934154278    4.642495658887
              C     -3.477719371644    0.496639234562    5.469108325187
              C     -5.715870168806    1.818680742725    5.066101749927
              H     -7.398773601666    5.167233707972    3.501218888711
              H     -7.496512273146    1.035975578996    5.699806372516
              H     -3.335551435442    6.940634500694    2.039272443041
              H      0.544645655013    0.454084095214    4.939012450308
              H     -3.514285188977   -1.317828747518    6.413477164157
              C      1.352016034667    4.955148576659    2.597056705146
              N      2.609451719490    6.409481779607    4.665743617301
              H      2.857009486401    5.251569012920    6.182599237516
              H      1.412296910746    7.793298885700    5.266701024705
              H      1.111393007444    6.221901348209    0.997034646333
              H      2.780317234765    3.348955797790    1.968821876831
              Cu     5.851850819552    7.943656874944    3.834762964971
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 320
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2779632118924233e-01
1                                     -2.0758055642486184e-01
2                                      1.5896252592485816e-01
3                                     -2.0996259040265119e-01
4                                     -1.2671923673368291e-01
5                                     -1.3463663392141711e-01
6                                      1.4259671718907496e-01
7                                      1.4471027197240471e-01
8                                      1.3684802294731635e-01
9                                      1.3719534097154784e-01
10                                     1.4256757968985445e-01
11                                    -1.4592907075865558e-01
12                                    -4.1856425520862128e-01
13                                     2.7629987255814381e-01
14                                     2.7563947855529891e-01
15                                     1.5418005750368602e-01
16                                     1.4642946546121827e-01
17                                     6.5575933186583057e-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 320
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3474489788022836e-01
1                                     -1.1074694609206404e-01
2                                     -1.6868714240058402e-01
3                                     -1.1160928026948458e-01
4                                     -1.3472417281088322e-01
5                                     -1.3369920740397756e-01
6                                      1.5068700188564665e-01
7                                      1.5057986560627168e-01
8                                      1.5284927537438475e-01
9                                      1.5260276289586494e-01
10                                     1.5069885784194603e-01
11                                    -2.3079634572204810e-01
12                                    -1.6269248294933369e-02
13                                     1.9788082142346786e-01
14                                     1.9840510935187627e-01
15                                     1.4899609364349575e-01
16                                     1.6734373463734875e-01
17                                     5.7123371821401037e-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 320
   &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                                      1.4063523246146143e+00
1                                      1.3889952531240024e+00
2                                      9.7311822841538054e-01
3                                      1.3442377235357308e+00
4                                      9.7625912632768630e-01
5                                      1.3310355795461704e+00
6                                      9.0254464219834885e-01
7                                      1.4122454984305326e+00
8                                      9.7658582357033019e-01
9                                      1.3835195538098368e+00
10                                     9.7329133717271499e-01
11                                     9.6765965882736116e-01
12                                     8.6055835047467721e-01
13                                     9.7885405507268586e-01
14                                     9.6873977890142271e-01
15                                     9.0946310086972615e-01
16                                     9.0822800750431520e-01
17                                     6.4265457120051384e-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                                      6.1277963211892397e+00
1                                      6.2075805564248601e+00
2                                      5.8410374740751401e+00
3                                      6.2099625904026512e+00
4                                      6.1267192367336882e+00
5                                      6.1346366339214153e+00
6                                      8.5740328281092526e-01
7                                      8.5528972802759540e-01
8                                      8.6315197705268365e-01
9                                      8.6280465902845171e-01
10                                     8.5743242031014499e-01
11                                     6.1459290707586556e+00
12                                     7.4185642552086177e+00
13                                     7.2370012744185619e-01
14                                     7.2436052144470153e-01
15                                     8.4581994249631409e-01
16                                     8.5357053453878140e-01
17                                     2.8344240668134166e+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                                     -1.2779632118923967e-01
1                                     -2.0758055642486006e-01
2                                      1.5896252592485993e-01
3                                     -2.0996259040265119e-01
4                                     -1.2671923673368823e-01
5                                     -1.3463663392141534e-01
6                                      1.4259671718907474e-01
7                                      1.4471027197240460e-01
8                                      1.3684802294731635e-01
9                                      1.3719534097154829e-01
10                                     1.4256757968985501e-01
11                                    -1.4592907075865558e-01
12                                    -4.1856425520861773e-01
13                                     2.7629987255814381e-01
14                                     2.7563947855529847e-01
15                                     1.5418005750368591e-01
16                                     1.4642946546121860e-01
17                                     6.5575933186583413e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8710858183849375e+00
1                                      3.9238140092055396e+00
2                                      3.5806779935296831e+00
3                                      3.9150335268649599e+00
4                                      3.8710009608834000e+00
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                                                         0

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   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         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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9                                     -7.4633330890689796e-05
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12                                     3.9407098563485319e-05
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$SCF_Energy
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0                                     -1.9671547285312881e+03
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                                                         0

0                                                        1
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$DFT_Energy
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$SCF_Timings
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12                                     2.2317459782994497e-05
13                                     2.6259193561717809e-06
14                                    -9.5306888559626402e-06
15                                    -8.7717486057182418e-06
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19                                    -4.5082604869739419e-06
20                                    -6.8963884831702778e-06
21                                     1.4011793181759719e-06
22                                    -9.8224325281618888e-06
23                                    -8.7358910762986485e-06
24                                     7.1033257654834936e-06
25                                    -9.3923418567344293e-07
26                                     6.7642375710997335e-06
27                                     5.0722504362044432e-06
28                                    -6.9953796860672919e-07
29                                     1.3673294654277881e-06
30                                     1.6163714205466822e-06
31                                    -4.0936566624184953e-06
32                                    -7.1700768339635901e-06
33                                    -2.9766449388983315e-02
34                                     3.3422211981883672e-02
35                                     1.2838984980185970e-02
36                                    -1.0202869620550004e-04
37                                    -5.6985444295557983e-06
38                                     2.2974276491719074e-05
39                                     7.5623473587049708e-06
40                                     5.7863340115732844e-06
41                                     1.0562059723702856e-05
42                                     1.9377337864181322e-05
43                                     5.2589483670633297e-07
44                                     3.1474002524778323e-05
45                                    -1.3548547961446888e-05
46                                     3.8464830903878352e-05
47                                     7.8393652552630373e-06
48                                     2.9858666101615850e-02
49                                    -3.3514139592927476e-02
50                                    -1.2886684027593825e-02
51                                     4.6123882405620597e-05
52                                     2.9105277740348922e-05
53                                     5.5187461108310333e-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 323
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.656226751469    4.145279348448    3.841448058154
              C     -3.367274170351    5.138993629386    3.018038162782
              C     -1.116921499371    3.821404994465    3.410300054108
              C     -1.195376596109    1.486473599476    4.634672508731
              C     -3.480506911343    0.490172431301    5.461333007034
              C     -5.715472038638    1.819983631068    5.067182359709
              H     -7.391682216041    5.178969716762    3.517348461222
              H     -7.497245977776    1.040150072052    5.701256778370
              H     -3.326331618680    6.945647640578    2.053517237038
              H      0.541002996919    0.439078969591    4.925614805749
              H     -3.520513024678   -1.327522899350    6.399341164238
              C      1.358940074407    4.943942813746    2.596983804840
              N      2.601794949118    6.420659066015    4.661328659393
              H      2.843820131151    5.276038515774    6.189186068311
              H      1.398060935366    7.806303858719    5.243798098336
              H      1.118262947122    6.202126695503    0.989647231322
              H      2.793113244409    3.335331182437    1.988629879354
              Cu     5.844449487526    7.955789332039    3.835362299630
$End
$SCF_Energy
   &GeometryIndex 323
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671547282460090e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 323
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671547282460090e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8885467360077186e+01
   &eCorr [&Type "Double"]      -3.8533599926527584e+00
   &eXC [&Type "Double"]      -9.2738827352729942e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 323
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026625400000000e-01
   &NPoints [&Type "Integer"] 1713
   &SurfaceArea [&Type "Double"]       6.3828938541000002e+02
$End
$SCF_Timings
   &GeometryIndex 323
   &TOTAL [&Type "Double"]       7.5563719999999996e+00
   &PREP [&Type "Double"]       1.5617230000000000e+00
   &FOCK [&Type "Double"]       6.3088869999999986e+00
   &DENS [&Type "Double"]       8.0362000000000045e-02
   &ETOT [&Type "Double"]       5.0395000000003076e-02
   &POP [&Type "Double"]       9.9999999925159955e-07
   &TRAFO [&Type "Double"]       4.1107999999999478e-02
   &DIIS [&Type "Double"]       5.4834000000000049e-02
   &SOSCF [&Type "Double"]       2.6196499999999956e-01
   &XC [&Type "Double"]       1.1993709999999993e+00
   &FOCKSTART [&Type "Double"]       2.4377000000001203e-02
   &SOLV [&Type "Double"]       6.0315699999999994e-01
   &SOLV_INIT [&Type "Double"]       1.2194399999999983e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       6.5516000000004126e-02
   &INT_DENS [&Type "Double"]       6.5269999999996386e-02
   &INT_DENSIO [&Type "Double"]       1.6210675559999995e+03
   &INT_FUNC [&Type "Double"]       6.1730000000062013e-03
   &INT_POT [&Type "Double"]       6.2770000000003989e-02
   &INT_POTIO [&Type "Double"]       3.0129999999966017e-03
   &INT_SUM [&Type "Double"]       9.7200000000086106e-04
   &SPLITRIJ [&Type "Double"]       4.3130500000000005e-01
   &COSX [&Type "Double"]       4.4085870000000007e+00
$End
$VdW_Correction
   &GeometryIndex 323
   &vdW [&Type "Double"]      -3.3500590310064554e-02
$End
$Single_Point_Data
   &GeometryIndex 323
   &FinalEnergy [&Type "Double"]      -1.9671882288363190e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 323
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.5866207025309209e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -3.7736301627394738e-06
1                                     -3.4145273147047236e-06
2                                      6.6347371953003398e-07
3                                     -1.6168449667572273e-06
4                                     -4.7254875764107573e-05
5                                     -1.5099555881472416e-05
6                                     -1.3615544779809323e-04
7                                      1.4695725274390021e-04
8                                      1.0520982160240250e-05
9                                      1.7342921516771091e-05
10                                    -4.7950987439564089e-07
11                                     4.9292683115023086e-06
12                                     1.2092038973622973e-05
13                                    -1.2922710422293160e-05
14                                    -1.1776387628414573e-05
15                                    -4.9279177576794253e-06
16                                     5.2693446842906513e-06
17                                    -1.1267730490845899e-05
18                                    -8.2655583807884686e-07
19                                    -2.0578002318339739e-06
20                                    -3.7965515687329976e-06
21                                     1.6238640999046068e-06
22                                    -9.0521709687947253e-06
23                                    -9.7966613654360755e-06
24                                     9.2345614067488885e-06
25                                     4.6629144597956510e-07
26                                     8.8952003279058230e-06
27                                     2.0972261174095224e-06
28                                    -8.2958601985681519e-06
29                                     3.9632440666963670e-06
30                                    -5.8912065127513118e-07
31                                    -4.5941742996234171e-06
32                                    -1.0083700029153844e-05
33                                    -2.9730652101420445e-02
34                                     3.3346449214056370e-02
35                                     1.2573536516866178e-02
36                                    -9.5941609528745831e-05
37                                     4.7263844083445254e-05
38                                     6.1904778441917719e-05
39                                     9.0085013092172476e-06
40                                     4.9130945171653602e-06
41                                     9.4486467508366509e-06
42                                     2.0796350930140967e-05
43                                     4.5482307614015758e-06
44                                     2.0780828338426633e-05
45                                    -7.0039649039355665e-05
46                                     8.0336866386787126e-05
47                                     4.5902266633530151e-05
48                                     2.9937185891942282e-02
49                                    -3.3571384554009299e-02
50                                    -1.2689252388752634e-02
51                                     3.5141209704329024e-05
52                                     2.3252015552129111e-05
53                                     1.0527718205866093e-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 324
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.655739639623    4.145765798190    3.842412173415
              C     -3.366645735881    5.139247147217    3.019173406346
              C     -1.116585629196    3.820778926313    3.410440126804
              C     -1.195494245108    1.485385744669    4.633835196817
              C     -3.480792321591    0.489403074498    5.460491758002
              C     -5.715440281629    1.819977486616    5.067209187990
              H     -7.390967697873    5.180034392479    3.518947358735
              H     -7.497352031642    1.040386695290    5.701193660319
              H     -3.325417900079    6.946246961314    2.055282381830
              H      0.540643811538    0.437417392329    4.924041329288
              H     -3.521161407414   -1.328674350888    6.397742859560
              C      1.359170932636    4.943435058637    2.597406511352
              N      2.601058881119    6.422021636686    4.660816741146
              H      2.842206029988    5.278844188944    6.189894168567
              H      1.396965790810    7.808228359160    5.241233791543
              H      1.119450953519    6.199690793656    0.988476064195
              H      2.793917302096    3.334421787743    1.991471110505
              Cu     5.844077149894    7.956211505158    3.834920811904
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 324
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2773963784385067e-01
1                                     -2.0802511720482286e-01
2                                      1.5883580479717274e-01
3                                     -2.0951494885018818e-01
4                                     -1.2680618759046602e-01
5                                     -1.3461531096342050e-01
6                                      1.4261853496072918e-01
7                                      1.4470905109243359e-01
8                                      1.3688772009514327e-01
9                                      1.3705810887266900e-01
10                                     1.4255518455851890e-01
11                                    -1.4558399475130024e-01
12                                    -4.1866609755139539e-01
13                                     2.7628194847241816e-01
14                                     2.7567589311622354e-01
15                                     1.5400325455124264e-01
16                                     1.4677558802473945e-01
17                                     6.5555020621457416e-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 324
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3475133636096448e-01
1                                     -1.1088915074946826e-01
2                                     -1.6863017449356121e-01
3                                     -1.1161627857535716e-01
4                                     -1.3472657748297756e-01
5                                     -1.3370950852826891e-01
6                                      1.5069390636979807e-01
7                                      1.5057898284269411e-01
8                                      1.5286583425674716e-01
9                                      1.5259182419090989e-01
10                                     1.5069244320466901e-01
11                                    -2.3009788167030631e-01
12                                    -1.6545296986688385e-02
13                                     1.9786053983309038e-01
14                                     1.9826218792966843e-01
15                                     1.4903673320612787e-01
16                                     1.6735322602741887e-01
17                                     5.7103052698690604e-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 324
   &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                                      1.4067239643967795e+00
1                                      1.3884844551162627e+00
2                                      9.7308421098891673e-01
3                                      1.3433272868458024e+00
4                                      9.7634417684292596e-01
5                                      1.3322820236137629e+00
6                                      9.0246054952973964e-01
7                                      1.4115582547459076e+00
8                                      9.7659008425085825e-01
9                                      1.3839786483023229e+00
10                                     9.7333832755588023e-01
11                                     9.6766972282217079e-01
12                                     8.6063139138396960e-01
13                                     9.7886337557358705e-01
14                                     9.6858121801288044e-01
15                                     9.0944499173036086e-01
16                                     9.0831218779540102e-01
17                                     6.4298898239550129e-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                                      6.1277396378438516e+00
1                                      6.2080251172048238e+00
2                                      5.8411641952028281e+00
3                                      6.2095149488501837e+00
4                                      6.1268061875904669e+00
5                                      6.1346153109634241e+00
6                                      8.5738146503927104e-01
7                                      8.5529094890756618e-01
8                                      8.6311227990485717e-01
9                                      8.6294189112733044e-01
10                                     8.5744481544148088e-01
11                                     6.1455839947512985e+00
12                                     7.4186660975514016e+00
13                                     7.2371805152758162e-01
14                                     7.2432410688377624e-01
15                                     8.4599674544875714e-01
16                                     8.5322441197526089e-01
17                                     2.8344449793785429e+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                                     -1.2773963784385156e-01
1                                     -2.0802511720482375e-01
2                                      1.5883580479717185e-01
3                                     -2.0951494885018374e-01
4                                     -1.2680618759046691e-01
5                                     -1.3461531096342405e-01
6                                      1.4261853496072896e-01
7                                      1.4470905109243382e-01
8                                      1.3688772009514283e-01
9                                      1.3705810887266956e-01
10                                     1.4255518455851912e-01
11                                    -1.4558399475129846e-01
12                                    -4.1866609755140161e-01
13                                     2.7628194847241838e-01
14                                     2.7567589311622376e-01
15                                     1.5400325455124286e-01
16                                     1.4677558802473911e-01
17                                     6.5555020621457061e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8709285821866608e+00
1                                      3.9231327704243917e+00
2                                      3.5810472217716978e+00
3                                      3.9159181321888763e+00
4                                      3.8709246777767632e+00
5                                      3.8809226662942278e+00
6                                      9.6515237859918435e-01
7                                      9.6400820605721760e-01
8                                      9.6985494301000297e-01
9                                      9.7060758105568712e-01
10                                     9.6512485518569269e-01
11                                     3.7511890441397036e+00
12                                     3.3531653354950848e+00
13                                     9.2940034917203995e-01
14                                     9.2940078583862884e-01
15                                     9.7006161422465964e-01
16                                     9.6592341078802768e-01
17                                     6.9417685714550004e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8709285821864494e+00
1                                      3.9231327704241323e+00
2                                      3.5810472217716347e+00
3                                      3.9159181321889731e+00
4                                      3.8709246777768209e+00
5                                      3.8809226662939382e+00
6                                      9.6515237859916836e-01
7                                      9.6400820605714832e-01
8                                      9.6985494300994968e-01
9                                      9.7060758105568556e-01
10                                     9.6512485518570523e-01
11                                     3.7511890441396121e+00
12                                     3.3531653354950937e+00
13                                     9.2940034917204706e-01
14                                     9.2940078583863994e-01
15                                     9.7006161422466697e-01
16                                     9.6592341078802013e-01
17                                     6.9417685714553556e-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 324
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671547210195126e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 324
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671547210195126e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8885549758513150e+01
   &eCorr [&Type "Double"]      -3.8533651374799271e+00
   &eXC [&Type "Double"]      -9.2738914895993076e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 324
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0026674200000001e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3827834718500003e+02
$End
$SCF_Timings
   &GeometryIndex 324
   &TOTAL [&Type "Double"]       8.8408880000000014e+00
   &PREP [&Type "Double"]       1.7363759999999999e+00
   &FOCK [&Type "Double"]       6.9870600000000005e+00
   &DENS [&Type "Double"]       4.4544999999999391e-02
   &ETOT [&Type "Double"]       8.0603999999999854e-01
   &POP [&Type "Double"]       1.0980150000000002e+00
   &TRAFO [&Type "Double"]       4.2016000000000275e-02
   &DIIS [&Type "Double"]       4.9790999999999919e-02
   &SOSCF [&Type "Double"]       1.5409399999999973e-01
   &XC [&Type "Double"]       3.0581559999999990e+00
   &FOCKSTART [&Type "Double"]       1.7324000000000561e-02
   &SOLV [&Type "Double"]       4.4456899999999910e-01
   &SOLV_INIT [&Type "Double"]       1.1701600000000001e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       5.3361000000002878e-02
   &INT_DENS [&Type "Double"]       5.1253999999989475e-02
   &INT_DENSIO [&Type "Double"]       1.2833726649999999e+03
   &INT_FUNC [&Type "Double"]       4.9550000000020411e-03
   &INT_POT [&Type "Double"]       5.6867999999996588e-02
   &INT_POTIO [&Type "Double"]       1.8270000000049080e-03
   &INT_SUM [&Type "Double"]       6.7899999999854188e-04
   &SPLITRIJ [&Type "Double"]       3.0113600000000074e-01
   &COSX [&Type "Double"]       3.6222449999999977e+00
$End
$VdW_Correction
   &GeometryIndex 324
   &vdW [&Type "Double"]      -3.3500839033794264e-02
$End
$Single_Point_Data
   &GeometryIndex 324
   &FinalEnergy [&Type "Double"]      -1.9671882218585465e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 324
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7199993929451334e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7367903370084345e+01
1                                      1.5432633728593160e+01
2                                     -7.9011685928810760e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4175909407944953e+01
1                                     -1.3529311818006626e+01
2                                      9.5423795439488979e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1919939621393922e+00
1                                      1.9033219105865342e+00
2                                      1.6412109510678219e-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 325
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.654327684671    4.145170063816    3.841386004402
              C     -3.364931611879    5.137864707696    3.018038054478
              C     -1.115208517236    3.819007571182    3.409932286720
              C     -1.194762483004    1.484024137787    4.634067918490
              C     -3.480363612081    0.488828399657    5.460834809853
              C     -5.714671609534    1.819787559880    5.066922258418
              H     -7.389289865546    5.179731631200    3.517431661942
              H     -7.496819376768    1.040806973218    5.700993717229
              H     -3.323202861148    6.944546474458    2.053572214113
              H      0.541109600933    0.435751955385    4.924768048283
              H     -3.521233713011   -1.328939704407    6.398664352547
              C      1.360878801887    4.940837608894    2.596765164304
              N      2.602916323890    6.419801062836    4.659815311949
              H      2.843662675104    5.277058098337    6.189280779011
              H      1.399087043467    7.806468792531    5.239678623188
              H      1.121592749503    6.196632966596    0.987410601516
              H      2.771097532181    3.358458918840    2.001702698838
              Cu     5.846360569472    7.952985380104    3.833724133038
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 325
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2764617002345968e-01
1                                     -2.0776941639841695e-01
2                                      1.5776265015905810e-01
3                                     -2.0970364551606746e-01
4                                     -1.2677409373117321e-01
5                                     -1.3471730873836130e-01
6                                      1.4257676837081079e-01
7                                      1.4467762726165034e-01
8                                      1.3680573024587983e-01
9                                      1.3703555659300393e-01
10                                     1.4253261767273684e-01
11                                    -1.4326091254349738e-01
12                                    -4.1929602125738530e-01
13                                     2.7615605791999687e-01
14                                     2.7561272460669373e-01
15                                     1.5323075663080066e-01
16                                     1.4746544405411788e-01
17                                     6.5531163469309561e-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 325
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3479509595767158e-01
1                                     -1.1092355262194342e-01
2                                     -1.6771774438555020e-01
3                                     -1.1158155784060764e-01
4                                     -1.3477370909273390e-01
5                                     -1.3377843042702242e-01
6                                      1.5066651317478741e-01
7                                      1.5056290300664499e-01
8                                      1.5283097059108219e-01
9                                      1.5262347524729747e-01
10                                     1.5067755135157934e-01
11                                    -2.2912792000708837e-01
12                                    -1.6102207630916965e-02
13                                     1.9783968006371422e-01
14                                     1.9824865513642209e-01
15                                     1.4933376500673801e-01
16                                     1.6479047489976084e-01
17                                     5.7122622948500634e-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 325
   &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                                      1.4067360088122933e+00
1                                      1.3884433350796506e+00
2                                      9.7310835533957274e-01
3                                      1.3429708275832428e+00
4                                      9.7645553896897241e-01
5                                      1.3326613520318946e+00
6                                      9.0265677026848734e-01
7                                      1.4112410464926557e+00
8                                      9.7673316521842701e-01
9                                      1.3840865769287307e+00
10                                     9.7334657544094660e-01
11                                     9.6767149046007872e-01
12                                     8.5953142904815749e-01
13                                     9.7887275017863673e-01
14                                     9.7081214537083249e-01
15                                     9.0953267379749947e-01
16                                     9.0860743906785912e-01
17                                     6.4343439183376172e-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                                      6.1276461700234641e+00
1                                      6.2077694163984223e+00
2                                      5.8422373498409410e+00
3                                      6.2097036455160639e+00
4                                      6.1267740937311723e+00
5                                      6.1347173087383622e+00
6                                      8.5742323162918954e-01
7                                      8.5532237273834966e-01
8                                      8.6319426975411973e-01
9                                      8.6296444340699630e-01
10                                     8.5746738232726294e-01
11                                     6.1432609125434992e+00
12                                     7.4192960212573862e+00
13                                     7.2384394208000313e-01
14                                     7.2438727539330616e-01
15                                     8.4676924336919945e-01
16                                     8.5253455594588223e-01
17                                     2.8344688365306887e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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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                                     -1.2764617002346412e-01
1                                     -2.0776941639842228e-01
2                                      1.5776265015905899e-01
3                                     -2.0970364551606391e-01
4                                     -1.2677409373117232e-01
5                                     -1.3471730873836218e-01
6                                      1.4257676837081046e-01
7                                      1.4467762726165034e-01
8                                      1.3680573024588027e-01
9                                      1.3703555659300370e-01
10                                     1.4253261767273706e-01
11                                    -1.4326091254349915e-01
12                                    -4.1929602125738619e-01
13                                     2.7615605791999687e-01
14                                     2.7561272460669384e-01
15                                     1.5323075663080055e-01
16                                     1.4746544405411777e-01
17                                     6.5531163469311338e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8707968559697576e+00
1                                      3.9221897691336762e+00
2                                      3.5813064195976638e+00
3                                      3.9154237850979721e+00
4                                      3.8706379125437280e+00
5                                      3.8810226951279709e+00
6                                      9.6515512312441121e-01
7                                      9.6401814237296191e-01
8                                      9.6983340449892175e-01
9                                      9.7045292332868904e-01
10                                     9.6512328171214645e-01
11                                     3.7515769045706300e+00
12                                     3.3527754461811785e+00
13                                     9.2948775304084585e-01
14                                     9.2942818017264350e-01
15                                     9.7021359900719761e-01
16                                     9.6653548097777209e-01
17                                     6.9449659743770553e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8707968559697576e+00
1                                      3.9221897691337544e+00
2                                      3.5813064195977189e+00
3                                      3.9154237850982678e+00
4                                      3.8706379125438790e+00
5                                      3.8810226951280677e+00
6                                      9.6515512312438911e-01
7                                      9.6401814237297256e-01
8                                      9.6983340449892863e-01
9                                      9.7045292332874189e-01
10                                     9.6512328171213990e-01
11                                     3.7515769045705971e+00
12                                     3.3527754461813508e+00
13                                     9.2948775304086717e-01
14                                     9.2942818017265461e-01
15                                     9.7021359900718207e-01
16                                     9.6653548097775954e-01
17                                     6.9449659743785475e-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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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 325
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671563456711565e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 325
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671563456711565e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8890344364107747e+01
   &eCorr [&Type "Double"]      -3.8536583456410098e+00
   &eXC [&Type "Double"]      -9.2744002709748756e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 325
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0028537999999999e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3791217885300000e+02
$End
$SCF_Timings
   &GeometryIndex 325
   &TOTAL [&Type "Double"]       1.1026128999999999e+01
   &PREP [&Type "Double"]       1.5994450000000000e+00
   &FOCK [&Type "Double"]       9.1933419999999959e+00
   &DENS [&Type "Double"]       1.6354499999999916e-01
   &ETOT [&Type "Double"]       7.8376000000003110e-02
   &POP [&Type "Double"]       1.1934759999999986e+00
   &TRAFO [&Type "Double"]       9.5608000000000359e-02
   &DIIS [&Type "Double"]       2.9218100000000025e-01
   &SOSCF [&Type "Double"]       3.4736200000000128e-01
   &XC [&Type "Double"]       1.9775279999999991e+00
   &FOCKSTART [&Type "Double"]       3.1801999999999664e-02
   &SOLV [&Type "Double"]       1.1830310000000019e+00
   &SOLV_INIT [&Type "Double"]       1.2872000000000017e-01
   &INT_BF [&Type "Double"]       1.4601399999998677e-01
   &INT_DENS [&Type "Double"]       1.3359199999999749e-01
   &INT_DENSIO [&Type "Double"]       3.3048642819999995e+03
   &INT_FUNC [&Type "Double"]       1.3099000000000860e-02
   &INT_POT [&Type "Double"]       1.2743700000001423e-01
   &INT_POTIO [&Type "Double"]       5.7169999999944210e-03
   &INT_SUM [&Type "Double"]       1.2319999999994558e-03
   &SPLITRIJ [&Type "Double"]       6.7654600000000009e-01
   &COSX [&Type "Double"]       5.5922860000000005e+00
$End
$VdW_Correction
   &GeometryIndex 325
   &vdW [&Type "Double"]      -3.3509585184992571e-02
$End
$Single_Point_Data
   &GeometryIndex 325
   &FinalEnergy [&Type "Double"]      -1.9671898552563414e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 325
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.5886160335561763e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.7514997947030752e-06
1                                     -3.3118420069895986e-05
2                                      2.3447794009973670e-05
3                                      6.1723468963291342e-05
4                                      4.3570392496366623e-05
5                                     -7.0496617832464684e-05
6                                      2.6342016267553965e-04
7                                     -1.9246965909475039e-04
8                                     -5.6117098786772794e-05
9                                     -5.0462852999081531e-05
10                                    -3.2767308896281878e-05
11                                     6.3412560814547737e-05
12                                     3.3980484054340769e-05
13                                     5.6663912419264257e-06
14                                     2.0459059126542436e-06
15                                    -1.7186377379338372e-05
16                                     2.0840742384813953e-05
17                                    -1.8230039520969850e-05
18                                     7.9989364612237791e-06
19                                     8.0419048601056533e-07
20                                    -7.9100014067260782e-06
21                                     2.5549737123090142e-07
22                                    -7.5596296354811093e-06
23                                    -1.5537485796998491e-05
24                                    -2.3358644246453998e-06
25                                     3.8960539410294636e-06
26                                    -9.8470797804136147e-07
27                                    -1.0778159577134978e-05
28                                     6.6736426113577982e-06
29                                    -2.3614056178431273e-05
30                                    -2.9494389414788148e-07
31                                    -4.8343800033869401e-06
32                                    -1.3134509491357781e-05
33                                    -2.5550113410605878e-02
34                                     2.8725138922807356e-02
35                                     1.0892272074837702e-02
36                                     7.0826995455899855e-05
37                                    -3.5049554736489048e-04
38                                    -1.5044176181058550e-04
39                                     8.2513145239646794e-06
40                                     1.0140431087411856e-05
41                                     5.6077590925021831e-06
42                                    -7.7267859677338082e-05
43                                     2.1925715900034354e-05
44                                    -2.5711946320817807e-05
45                                     1.7396812031515911e-04
46                                    -1.8037305593866844e-04
47                                    -2.2217921461586986e-05
48                                     2.5039891737584957e-02
49                                    -2.8059228924240631e-02
50                                    -1.0583293009596420e-02
51                                     4.5371214382059085e-05
52                                     2.2190022353181320e-05
53                                     9.0281091231169102e-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 326
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.653681266200    4.146105557669    3.842754388058
              C     -3.363973814278    5.138282074449    3.019679642031
              C     -1.114678922112    3.818217058327    3.410307098810
              C     -1.195069947464    1.482568216519    4.633013490328
              C     -3.481001284004    0.487825522253    5.459543146737
              C     -5.714787301848    1.819990370064    5.066914054334
              H     -7.388275249993    5.181616480217    3.519780453991
              H     -7.497132642194    1.041467235616    5.701001405772
              H     -3.321632508799    6.945469944812    2.056206775092
              H      0.540439334513    0.433432247841    4.923074230623
              H     -3.522463967537   -1.330415719289    6.396434769396
              C      1.362536339354    4.938326021990    2.596519176039
              N      2.601860859687    6.421632851944    4.659103102879
              H      2.842297036044    5.280999693658    6.190209717858
              H      1.396754451161    7.808056823971    5.236478140505
              H      1.122486563442    6.193393151317    0.986318305350
              H      2.773479647842    3.355648919063    2.003973235281
              Cu     5.844736633947    7.956206147591    3.833677505235
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 326
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2767310340597415e-01
1                                     -2.0778661759427131e-01
2                                      1.5762368141409411e-01
3                                     -2.0960102794066060e-01
4                                     -1.2677333616776565e-01
5                                     -1.3470815907449740e-01
6                                      1.4257681720744908e-01
7                                      1.4466849929707060e-01
8                                      1.3682092262465140e-01
9                                      1.3702351973334692e-01
10                                     1.4253629243575916e-01
11                                    -1.4313665463712422e-01
12                                    -4.1935474745801837e-01
13                                     2.7613879687799114e-01
14                                     2.7563915314058929e-01
15                                     1.5314527645630927e-01
16                                     1.4762988588220805e-01
17                                     6.5523080120879129e-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 326
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3479268998099769e-01
1                                     -1.1096114844445015e-01
2                                     -1.6769606805039849e-01
3                                     -1.1161203705106804e-01
4                                     -1.3477702594311580e-01
5                                     -1.3377996516260193e-01
6                                      1.5067001159521076e-01
7                                      1.5056137251200741e-01
8                                      1.5282482413003795e-01
9                                      1.5262720066797297e-01
10                                     1.5067424544359120e-01
11                                    -2.2883524255838328e-01
12                                    -1.6204621003468311e-02
13                                     1.9781797196204554e-01
14                                     1.9819367780347130e-01
15                                     1.4935697154124816e-01
16                                     1.6478203186512941e-01
17                                     5.7115049067371260e-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 326
   &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                                      1.4068543718617861e+00
1                                      1.3883221158706662e+00
2                                      9.7311850266748234e-01
3                                      1.3428621215051924e+00
4                                      9.7643198840835410e-01
5                                      1.3329482769199075e+00
6                                      9.0258738653599235e-01
7                                      1.4112195611716187e+00
8                                      9.7670231690491205e-01
9                                      1.3842200332762704e+00
10                                     9.7329289932142760e-01
11                                     9.6768392745016341e-01
12                                     8.5959336554810573e-01
13                                     9.7890994691489031e-01
14                                     9.7072418645585357e-01
15                                     9.0953953025323453e-01
16                                     9.0862531952743852e-01
17                                     6.4353383566666644e-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                                      6.1276731034059786e+00
1                                      6.2077866175942731e+00
2                                      5.8423763185859059e+00
3                                      6.2096010279406633e+00
4                                      6.1267733361677674e+00
5                                      6.1347081590745001e+00
6                                      8.5742318279255092e-01
7                                      8.5533150070292985e-01
8                                      8.6317907737534827e-01
9                                      8.6297648026665319e-01
10                                     8.5746370756424062e-01
11                                     6.1431366546371251e+00
12                                     7.4193547474580228e+00
13                                     7.2386120312200941e-01
14                                     7.2436084685941116e-01
15                                     8.4685472354369051e-01
16                                     8.5237011411779151e-01
17                                     2.8344769198791209e+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                                     -1.2767310340597859e-01
1                                     -2.0778661759427308e-01
2                                      1.5762368141409411e-01
3                                     -2.0960102794066326e-01
4                                     -1.2677333616776743e-01
5                                     -1.3470815907450007e-01
6                                      1.4257681720744908e-01
7                                      1.4466849929707015e-01
8                                      1.3682092262465173e-01
9                                      1.3702351973334681e-01
10                                     1.4253629243575938e-01
11                                    -1.4313665463712510e-01
12                                    -4.1935474745802281e-01
13                                     2.7613879687799059e-01
14                                     2.7563915314058884e-01
15                                     1.5314527645630949e-01
16                                     1.4762988588220849e-01
17                                     6.5523080120879129e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8708217814083774e+00
1                                      3.9220676331511397e+00
2                                      3.5815288497808382e+00
3                                      3.9156279003680909e+00
4                                      3.8707421768571351e+00
5                                      3.8810071586633228e+00
6                                      9.6515873504840966e-01
7                                      9.6402228350255603e-01
8                                      9.6982816472086508e-01
9                                      9.7044239682087541e-01
10                                     9.6512131022680403e-01
11                                     3.7515758161833928e+00
12                                     3.3529451198688101e+00
13                                     9.2949529045232337e-01
14                                     9.2944677795245667e-01
15                                     9.7022357370339229e-01
16                                     9.6654899142999096e-01
17                                     6.9464243463283992e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8708217814083277e+00
1                                      3.9220676331511779e+00
2                                      3.5815288497808071e+00
3                                      3.9156279003680066e+00
4                                      3.8707421768570374e+00
5                                      3.8810071586634791e+00
6                                      9.6515873504838934e-01
7                                      9.6402228350259522e-01
8                                      9.6982816472092948e-01
9                                      9.7044239682085132e-01
10                                     9.6512131022675407e-01
11                                     3.7515758161834638e+00
12                                     3.3529451198688722e+00
13                                     9.2949529045232293e-01
14                                     9.2944677795246755e-01
15                                     9.7022357370341583e-01
16                                     9.6654899142999950e-01
17                                     6.9464243463279018e-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 326
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671563316537367e+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"]      -1.9671563316537367e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8890121748847008e+01
   &eCorr [&Type "Double"]      -3.8536390159407219e+00
   &eXC [&Type "Double"]      -9.2743760764787737e+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"]      -1.0027870500000000e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3794502234499998e+02
$End
$SCF_Timings
   &GeometryIndex 326
   &TOTAL [&Type "Double"]       5.8263379999999998e+00
   &PREP [&Type "Double"]       1.5033310000000000e+00
   &FOCK [&Type "Double"]       4.7074990000000003e+00
   &DENS [&Type "Double"]       4.8584000000000849e-02
   &ETOT [&Type "Double"]       3.2832000000000416e-02
   &POP [&Type "Double"]       8.6106800000000039e-01
   &TRAFO [&Type "Double"]       4.1921000000000319e-02
   &DIIS [&Type "Double"]       5.4912000000000294e-02
   &SOSCF [&Type "Double"]       1.5438200000000046e-01
   &XC [&Type "Double"]       8.1400800000000029e-01
   &FOCKSTART [&Type "Double"]       1.8909999999999982e-02
   &SOLV [&Type "Double"]       4.2550600000000038e-01
   &SOLV_INIT [&Type "Double"]       1.3063399999999992e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       4.3509999999999938e-02
   &INT_DENS [&Type "Double"]       4.3530999999997544e-02
   &INT_DENSIO [&Type "Double"]       9.4026439399999992e+02
   &INT_FUNC [&Type "Double"]       4.3550000000025513e-03
   &INT_POT [&Type "Double"]       4.4922999999999824e-02
   &INT_POTIO [&Type "Double"]       2.7810000000032531e-03
   &INT_SUM [&Type "Double"]       1.1369999999994995e-03
   &SPLITRIJ [&Type "Double"]       3.0446700000000004e-01
   &COSX [&Type "Double"]       3.6411870000000004e+00
$End
$VdW_Correction
   &GeometryIndex 326
   &vdW [&Type "Double"]      -3.3508584737158002e-02
$End
$Single_Point_Data
   &GeometryIndex 326
   &FinalEnergy [&Type "Double"]      -1.9671898402384738e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 326
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7218208890228670e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7381455192044502e+01
1                                      1.5422005345730755e+01
2                                     -8.0097478549495382e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4185571383750919e+01
1                                     -1.3521343952420960e+01
2                                      9.6148547621534108e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1958838082935834e+00
1                                      1.9006613933097949e+00
2                                      1.6051069072038726e-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     -5.652268688687    4.145509027257    3.841728326183
              C     -3.362258730513    5.136898401274    3.018546258500
              C     -1.113301541986    3.816444305758    3.409803432852
              C     -1.194338956401    1.481205551584    4.633250686474
              C     -3.480573703531    0.487250243630    5.459888833851
              C     -5.714019067492    1.819799984031    5.066627573558
              H     -7.386596242685    5.181313034682    3.518263160744
              H     -7.496600692764    1.041887457503    5.700800451155
              H     -3.319415685919    6.943767931381    2.054498329846
              H      0.540903807203    0.431765744632    4.923807107252
              H     -3.522538209047   -1.330681374152    6.397359140098
              C      1.364244619055    4.935726234778    2.595884444681
              N      2.603718594286    6.419410511212    4.658107129464
              H      2.843753222822    5.279212894584    6.189601267998
              H      1.398876054005    7.806294957406    5.234927201788
              H      1.124629824814    6.190332395290    0.985259425632
              H      2.750658267609    3.379707294416    2.014147779530
              Cu     5.847021090793    7.952978002749    3.832488088714
$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                                     -1.2762362033993213e-01
1                                     -2.0746306189497954e-01
2                                      1.5647106489844820e-01
3                                     -2.0971525736090335e-01
4                                     -1.2679053106113081e-01
5                                     -1.3478150747714590e-01
6                                      1.4253186989476252e-01
7                                      1.4464432717877052e-01
8                                      1.3674469957698898e-01
9                                      1.3701327276613817e-01
10                                     1.4251277367602211e-01
11                                    -1.4079645133287677e-01
12                                    -4.1996359087665347e-01
13                                     2.7601479475307933e-01
14                                     2.7558590497037772e-01
15                                     1.5240418310618664e-01
16                                     1.4820995441856621e-01
17                                     6.5500117510458722e-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                                     -1.3484016052888581e-01
1                                     -1.1098356930027009e-01
2                                     -1.6672363270935087e-01
3                                     -1.1156512159494625e-01
4                                     -1.3482327835553498e-01
5                                     -1.3385154700083035e-01
6                                      1.5064524481883368e-01
7                                      1.5054771173452153e-01
8                                      1.5279160608592035e-01
9                                      1.5265943634680623e-01
10                                     1.5066130613597806e-01
11                                    -2.2765825425950048e-01
12                                    -1.5715779809807096e-02
13                                     1.9780123295591501e-01
14                                     1.9818940567661558e-01
15                                     1.4968911488846848e-01
16                                     1.6182425052679139e-01
17                                     5.7135203438959081e-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"] 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                                      1.4068751604679242e+00
1                                      1.3882574528650711e+00
2                                      9.7316574866892624e-01
3                                      1.3425018891962495e+00
4                                      9.7652148311561171e-01
5                                      1.3333567595552649e+00
6                                      9.0282033023978381e-01
7                                      1.4108618078806423e+00
8                                      9.7683008918500791e-01
9                                      1.3843250157493405e+00
10                                     9.7333402766410859e-01
11                                     9.6768657131657554e-01
12                                     8.5851358529636890e-01
13                                     9.7889010844939273e-01
14                                     9.7297112081453518e-01
15                                     9.0962139718703061e-01
16                                     9.0890728197960879e-01
17                                     6.4396684154648920e-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                                      6.1276236203399330e+00
1                                      6.2074630618949724e+00
2                                      5.8435289351015518e+00
3                                      6.2097152573609034e+00
4                                      6.1267905310611290e+00
5                                      6.1347815074771477e+00
6                                      8.5746813010523770e-01
7                                      8.5535567282122904e-01
8                                      8.6325530042301102e-01
9                                      8.6298672723386216e-01
10                                     8.5748722632397778e-01
11                                     6.1407964513328785e+00
12                                     7.4199635908766552e+00
13                                     7.2398520524692078e-01
14                                     7.2441409502962217e-01
15                                     8.4759581689381314e-01
16                                     8.5179004558143390e-01
17                                     2.8344998824895406e+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                                     -1.2762362033993302e-01
1                                     -2.0746306189497243e-01
2                                      1.5647106489844820e-01
3                                     -2.0971525736090335e-01
4                                     -1.2679053106112903e-01
5                                     -1.3478150747714768e-01
6                                      1.4253186989476230e-01
7                                      1.4464432717877096e-01
8                                      1.3674469957698898e-01
9                                      1.3701327276613784e-01
10                                     1.4251277367602222e-01
11                                    -1.4079645133287855e-01
12                                    -4.1996359087665525e-01
13                                     2.7601479475307922e-01
14                                     2.7558590497037783e-01
15                                     1.5240418310618686e-01
16                                     1.4820995441856610e-01
17                                     6.5500117510459432e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8707142919184907e+00
1                                      3.9211109735948213e+00
2                                      3.5819346197971633e+00
3                                      3.9150179477243654e+00
4                                      3.8704629085698885e+00
5                                      3.8810538512420187e+00
6                                      9.6516401114620187e-01
7                                      9.6402476604298049e-01
8                                      9.6981159849272813e-01
9                                      9.7028414649565597e-01
10                                     9.6512020940199150e-01
11                                     3.7520019248043761e+00
12                                     3.3525601800955886e+00
13                                     9.2958296946335006e-01
14                                     9.2946892301159201e-01
15                                     9.7036996710658785e-01
16                                     9.6727408143665028e-01
17                                     6.9495067387767762e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8707142919181896e+00
1                                      3.9211109735944980e+00
2                                      3.5819346197971020e+00
3                                      3.9150179477244791e+00
4                                      3.8704629085698601e+00
5                                      3.8810538512418029e+00
6                                      9.6516401114617056e-01
7                                      9.6402476604300191e-01
8                                      9.6981159849269116e-01
9                                      9.7028414649566652e-01
10                                     9.6512020940203203e-01
11                                     3.7520019248044365e+00
12                                     3.3525601800956242e+00
13                                     9.2958296946336016e-01
14                                     9.2946892301160910e-01
15                                     9.7036996710661239e-01
16                                     9.6727408143667182e-01
17                                     6.9495067387769893e-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 327
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671576571361584e+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"]      -1.9671576571361584e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8895075643023887e+01
   &eCorr [&Type "Double"]      -3.8539358421747343e+00
   &eXC [&Type "Double"]      -9.2749011485198622e+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"]      -1.0029761199999999e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3758902365200004e+02
$End
$SCF_Timings
   &GeometryIndex 327
   &TOTAL [&Type "Double"]       1.0733599999999999e+01
   &PREP [&Type "Double"]       1.5328050000000000e+00
   &FOCK [&Type "Double"]       9.0280079999999998e+00
   &DENS [&Type "Double"]       1.4842799999999912e-01
   &ETOT [&Type "Double"]       8.3952000000000471e-02
   &POP [&Type "Double"]       1.1419799999999984e+00
   &TRAFO [&Type "Double"]       9.3498999999999999e-02
   &DIIS [&Type "Double"]       2.8936500000000054e-01
   &SOSCF [&Type "Double"]       3.2810099999999887e-01
   &XC [&Type "Double"]       1.8778510000000006e+00
   &FOCKSTART [&Type "Double"]       3.3074999999999966e-02
   &SOLV [&Type "Double"]       1.1366470000000017e+00
   &SOLV_INIT [&Type "Double"]       1.3631900000000008e-01
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       1.5233399999999175e-01
   &INT_DENS [&Type "Double"]       1.3877800000000962e-01
   &INT_DENSIO [&Type "Double"]       3.2526154139999999e+03
   &INT_FUNC [&Type "Double"]       1.3925000000006182e-02
   &INT_POT [&Type "Double"]       1.2286700000001716e-01
   &INT_POTIO [&Type "Double"]       5.2449999999941710e-03
   &INT_SUM [&Type "Double"]       1.1869999999989389e-03
   &SPLITRIJ [&Type "Double"]       6.6858300000000126e-01
   &COSX [&Type "Double"]       5.5111530000000002e+00
$End
$VdW_Correction
   &GeometryIndex 327
   &vdW [&Type "Double"]      -3.3518025768185640e-02
$End
$Single_Point_Data
   &GeometryIndex 327
   &FinalEnergy [&Type "Double"]      -1.9671911751619266e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 327
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.4077556389369534e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.1058670524476425e-05
1                                     -5.6495409384182445e-05
2                                      2.8638381747636390e-05
3                                      7.1643294274062724e-05
4                                      9.4153924022905206e-05
5                                     -1.0480427865510293e-04
6                                      4.6843788385163092e-04
7                                     -3.6488505992076167e-04
8                                     -4.6989547406481926e-05
9                                     -1.0485250035276492e-04
10                                    -3.8986606317920644e-05
11                                     9.6545557337968438e-05
12                                     5.2269236857247788e-05
13                                     1.7738520213651018e-05
14                                    -7.3226528388104450e-06
15                                    -2.7026768325439114e-05
16                                     3.7648399010391760e-05
17                                    -2.3996585313758092e-05
18                                     6.9290936747141724e-06
19                                     4.0187600287372666e-06
20                                    -9.5173746612455743e-06
21                                     7.3679294187317407e-08
22                                    -5.6910251922367077e-06
23                                    -1.4787344831092424e-05
24                                    -6.4423971939183301e-06
25                                    -1.1008873991616127e-06
26                                     2.3268093781743230e-06
27                                    -3.7454009233988490e-06
28                                     1.2391485845459022e-05
29                                    -3.6581986181314299e-05
30                                     1.3525793453661786e-06
31                                    -4.1598166386950337e-06
32                                    -1.2391276741182105e-05
33                                    -2.0337161238897460e-02
34                                     2.2895530137093660e-02
35                                     8.7683585356514316e-03
36                                     1.0606928792748836e-04
37                                    -5.1044289951113740e-04
38                                    -2.3845143707788518e-04
39                                     5.4673871789543641e-06
40                                     2.0133891396910365e-05
41                                     5.5935216729893105e-06
42                                    -1.0509114597450654e-04
43                                     2.5181992189718286e-05
44                                    -2.3086137062690965e-05
45                                     3.0757367603061723e-04
46                                    -2.9215757538641714e-04
47                                    -1.0101854950325060e-04
48                                     1.9514148499360135e-02
49                                    -2.1860462499874479e-02
50                                    -8.2770690081782061e-03
51                                     6.1413438002469001e-05
52                                     2.7584355838717093e-05
53                                    -5.4467216882017546e-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 328
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.651166947507    4.147017215781    3.843946552058
              C     -3.360781024251    5.137475772758    3.020782732222
              C     -1.112536283441    3.815221421022    3.410068670774
              C     -1.194756505791    1.478991870584    4.631463820523
              C     -3.481430002793    0.485769306670    5.457976315681
              C     -5.714063373667    1.820196816357    5.066780923712
              H     -7.384920994348    5.184291908333    3.522086376931
              H     -7.496929208993    1.042998963576    5.701043411398
              H     -3.317034329229    6.945099373942    2.058172006931
              H      0.539906024869    0.428230673690    4.920993492225
              H     -3.524277068547   -1.332894310801    6.393992520605
              C      1.366780105151    4.931860015149    2.595414737204
              N      2.601919758694    6.422086829935    4.657020947011
              H      2.841232892758    5.285136832655    6.191078074356
              H      1.395070581533    7.808695665558    5.229711623164
              H      1.125838665928    6.185582269509    0.983830441828
              H      2.754489899105    3.375458460709    2.017806717583
              Cu     5.844551772092    7.957603512586    3.832819274116
$End
$SCF_Energy
   &GeometryIndex 328
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671576623788080e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 328
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671576623788080e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8894727398796363e+01
   &eCorr [&Type "Double"]      -3.8539085915776536e+00
   &eXC [&Type "Double"]      -9.2748635990374012e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 328
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0028792600000000e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3763500506800005e+02
$End
$SCF_Timings
   &GeometryIndex 328
   &TOTAL [&Type "Double"]       1.7155967000000000e+01
   &PREP [&Type "Double"]       1.5702099999999999e+00
   &FOCK [&Type "Double"]       1.5348763999999999e+01
   &DENS [&Type "Double"]       8.7161000000005373e-02
   &ETOT [&Type "Double"]       5.3079999999998240e-02
   &TRAFO [&Type "Double"]       4.7484999999998223e-02
   &DIIS [&Type "Double"]       5.8227000000000029e-02
   &SOSCF [&Type "Double"]       7.6170699999999814e-01
   &XC [&Type "Double"]       8.6512450000000012e+00
   &FOCKSTART [&Type "Double"]       2.7341999999999533e-02
   &SOLV [&Type "Double"]       1.2793210000000026e+00
   &SOLV_INIT [&Type "Double"]       1.3663300000000000e-01
   &INT_PREP [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0951899999998282e-01
   &INT_DENS [&Type "Double"]       9.8013999999988943e-02
   &INT_DENSIO [&Type "Double"]       3.5617116069999997e+03
   &INT_FUNC [&Type "Double"]       9.4979999999749154e-03
   &INT_POT [&Type "Double"]       9.8288000000055220e-02
   &INT_POTIO [&Type "Double"]       3.7709999999955279e-03
   &INT_SUM [&Type "Double"]       6.1499999999581334e-04
   &SPLITRIJ [&Type "Double"]       4.9393899999999991e-01
   &COSX [&Type "Double"]       5.2589080000000052e+00
$End
$VdW_Correction
   &GeometryIndex 328
   &vdW [&Type "Double"]      -3.3517084417076445e-02
$End
$Single_Point_Data
   &GeometryIndex 328
   &FinalEnergy [&Type "Double"]      -1.9671911794632251e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 328
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.3605315880168298e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.6287949420787540e-05
1                                     -4.2593066724667502e-05
2                                      9.8437431234431457e-06
3                                      1.2622752162082512e-05
4                                      4.2394650734129858e-05
5                                     -6.5649703508013219e-05
6                                      2.2470412730435686e-04
7                                     -1.5780033793599843e-04
8                                      1.6502244248412130e-05
9                                     -6.9818654595541483e-05
10                                    -1.5470711694799623e-05
11                                     5.6220028935552468e-05
12                                     3.8163321810733410e-05
13                                     1.0327255506010471e-05
14                                    -2.0338987022256198e-05
15                                    -2.1476357985257739e-05
16                                     3.2276672229360339e-05
17                                    -2.2109404968924851e-05
18                                     8.8578751710095827e-07
19                                     9.4821724485759287e-07
20                                    -7.1343220452379941e-06
21                                     1.2018376853671891e-06
22                                    -5.1082364423532783e-06
23                                    -9.8325562622699804e-06
24                                     1.3797352011578215e-06
25                                    -3.5910325610410488e-06
26                                     9.0100203596601893e-06
27                                     1.0950530075496892e-05
28                                     3.2619262466773474e-06
29                                    -1.7887172830812799e-05
30                                     1.7593722505715045e-06
31                                    -3.5930898149130796e-06
32                                    -1.0132345530307753e-05
33                                    -1.9920999192453860e-02
34                                     2.2366979803828763e-02
35                                     8.4654053785231647e-03
36                                    -2.4838993153946678e-05
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38                                    -9.7320349768348328e-05
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              H      1.131157028298    6.170826121674    0.978617686312
              H      2.763950529593    3.365942613617    2.032955478091
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$SCF_Energy
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                                                         0

0                                     -1.9671576608943176e+03
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$DFT_Energy
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$VdW_Correction
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$Single_Point_Data
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                                                         0

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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                          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                                      1.4073339414070749e+00
1                                      1.3876760629812868e+00
2                                      9.7315151734787841e-01
3                                      1.3415195122645784e+00
4                                      9.7656922820250947e-01
5                                      1.3347107712160999e+00
6                                      9.0278357112231422e-01
7                                      1.4101402243155081e+00
8                                      9.7681734655323815e-01
9                                      1.3848599314190420e+00
10                                     9.7334847788155132e-01
11                                     9.6769059137258540e-01
12                                     8.5858620989336254e-01
13                                     9.7892645569784298e-01
14                                     9.7271898961279080e-01
15                                     9.0960263821098031e-01
16                                     9.0899777848970820e-01
17                                     6.4434259654960757e-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                                      6.1275270921787603e+00
1                                      6.2080639056392757e+00
2                                      5.8436044543248205e+00
3                                      6.2092947022954892e+00
4                                      6.1268365850604827e+00
5                                      6.1347939757602878e+00
6                                      8.5744750813824400e-01
7                                      8.5535579705707709e-01
8                                      8.6318867738859217e-01
9                                      8.6312355293466902e-01
10                                     8.5750041996854154e-01
11                                     6.1402628578510647e+00
12                                     7.4201093654285835e+00
13                                     7.2400989981798181e-01
14                                     7.2437898344535601e-01
15                                     8.4780383572510032e-01
16                                     8.5144941131781748e-01
17                                     2.8345248975667733e+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                                     -1.2752709217876035e-01
1                                     -2.0806390563927568e-01
2                                      1.5639554567517955e-01
3                                     -2.0929470229548919e-01
4                                     -1.2683658506048268e-01
5                                     -1.3479397576028784e-01
6                                      1.4255249186175600e-01
7                                      1.4464420294292291e-01
8                                      1.3681132261140783e-01
9                                      1.3687644706533098e-01
10                                     1.4249958003145846e-01
11                                    -1.4026285785106474e-01
12                                    -4.2010936542858346e-01
13                                     2.7599010018201819e-01
14                                     2.7562101655464399e-01
15                                     1.5219616427489968e-01
16                                     1.4855058868218252e-01
17                                     6.5475102433226695e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8705658666692688e+00
1                                      3.9204172417749632e+00
2                                      3.5823666926950359e+00
3                                      3.9160147683657982e+00
4                                      3.8703784832760046e+00
5                                      3.8810104058912227e+00
6                                      9.6515849370802553e-01
7                                      9.6402144979254301e-01
8                                      9.6981948779179417e-01
9                                      9.7028836116877937e-01
10                                     9.6512591578614082e-01
11                                     3.7521995045754144e+00
12                                     3.3530773095183601e+00
13                                     9.2956321714197765e-01
14                                     9.2958736800299491e-01
15                                     9.7031845083178137e-01
16                                     9.6746076107435408e-01
17                                     6.9548495304729130e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8705658666691605e+00
1                                      3.9204172417748557e+00
2                                      3.5823666926950439e+00
3                                      3.9160147683660655e+00
4                                      3.8703784832759922e+00
5                                      3.8810104058909243e+00
6                                      9.6515849370801565e-01
7                                      9.6402144979246551e-01
8                                      9.6981948779175065e-01
9                                      9.7028836116883832e-01
10                                     9.6512591578615248e-01
11                                     3.7521995045754251e+00
12                                     3.3530773095183903e+00
13                                     9.2956321714197654e-01
14                                     9.2958736800299779e-01
15                                     9.7031845083178569e-01
16                                     9.6746076107436696e-01
17                                     6.9548495304735525e-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 331
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671576423031645e+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"]      -1.9671576423031645e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8894584637927707e+01
   &eCorr [&Type "Double"]      -3.8538960331263459e+00
   &eXC [&Type "Double"]      -9.2748480671054054e+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"]      -1.0027453400000000e-01
   &NPoints [&Type "Integer"] 1715
   &SurfaceArea [&Type "Double"]       6.3763045143700003e+02
$End
$SCF_Timings
   &GeometryIndex 331
   &TOTAL [&Type "Double"]       7.1249940000000000e+00
   &PREP [&Type "Double"]       1.5218260000000001e+00
   &FOCK [&Type "Double"]       5.8867989999999999e+00
   &DENS [&Type "Double"]       6.1327999999999605e-02
   &ETOT [&Type "Double"]       3.5179000000000737e-02
   &POP [&Type "Double"]       1.1358909999999991e+00
   &TRAFO [&Type "Double"]       4.6695999999998961e-02
   &DIIS [&Type "Double"]       5.9957999999999956e-02
   &SOSCF [&Type "Double"]       1.7508799999999880e-01
   &XC [&Type "Double"]       9.8634100000000036e-01
   &FOCKSTART [&Type "Double"]       2.0387000000000377e-02
   &SOLV [&Type "Double"]       5.3626200000000113e-01
   &SOLV_INIT [&Type "Double"]       1.3424400000000003e-01
   &INT_PREP [&Type "Double"]       3.0000000004193339e-06
   &INT_BF [&Type "Double"]       7.3861000000004395e-02
   &INT_DENS [&Type "Double"]       6.8573999999999469e-02
   &INT_DENSIO [&Type "Double"]       1.1511208919999999e+03
   &INT_FUNC [&Type "Double"]       6.4810000000030676e-03
   &INT_POT [&Type "Double"]       7.6529999999997766e-02
   &INT_POTIO [&Type "Double"]       3.0870000000025044e-03
   &INT_SUM [&Type "Double"]       7.8799999999912274e-04
   &SPLITRIJ [&Type "Double"]       3.4748800000000002e-01
   &COSX [&Type "Double"]       4.5178539999999998e+00
$End
$VdW_Correction
   &GeometryIndex 331
   &vdW [&Type "Double"]      -3.3518959226662808e-02
$End
$Single_Point_Data
   &GeometryIndex 331
   &FinalEnergy [&Type "Double"]      -1.9671911612623912e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 331
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7214158340053456e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7365346758974237e+01
1                                      1.5454453546795909e+01
2                                     -8.1132037669072110e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4172083135532301e+01
1                                     -1.3549794638820117e+01
2                                      9.6713335771811071e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1932636234419363e+00
1                                      1.9046589079757918e+00
2                                      1.5581298102738961e-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 332
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.644938267450    4.151718266859    3.851789715771
              C     -3.353239757473    5.137826400002    3.027594085299
              C     -1.108243588328    3.808105897626    3.409552752773
              C     -1.195116225205    1.468559499017    4.624111574761
              C     -3.483483924326    0.479084463556    5.451060553797
              C     -5.712694140515    1.821180441330    5.067597564075
              H     -7.376215705248    5.194936937484    3.535921185726
              H     -7.496873671443    1.047322004505    5.702249425665
              H     -3.306018688648    6.948003737716    2.069789719760
              H      0.536981892022    0.412321795030    4.908626445267
              H     -3.530119132242   -1.342305936483    6.381579419954
              C      1.374144080560    4.919862857571    2.595615568764
              N      2.596273758950    6.430385234779    4.651798937908
              H      2.829092423595    5.306503198107    6.196494619918
              H      1.383959197025    7.819530480998    5.205943862656
              H      1.135321072201    6.163343733302    0.975680012379
              H      2.742846914943    3.388173104811    2.047703153664
              Cu     5.840217723142    7.964270481800    3.831880040184
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 332
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2745112015429250e-01
1                                     -2.0783157876618752e-01
2                                      1.5535728360196366e-01
3                                     -2.0953007715997440e-01
4                                     -1.2673940832689290e-01
5                                     -1.3491946460979332e-01
6                                      1.4251117346098008e-01
7                                      1.4461763759782742e-01
8                                      1.3673590962275828e-01
9                                      1.3686444248689722e-01
10                                     1.4249172812201172e-01
11                                    -1.3795852887289684e-01
12                                    -4.2072626007328751e-01
13                                     2.7586976796992202e-01
14                                     2.7558015326328000e-01
15                                     1.5151290293701158e-01
16                                     1.4905903567647916e-01
17                                     6.5455640322422681e-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 332
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3488038200997821e-01
1                                     -1.1117101842025967e-01
2                                     -1.6563931067707216e-01
3                                     -1.1151728144391537e-01
4                                     -1.3486786026427300e-01
5                                     -1.3392844479482058e-01
6                                      1.5063020398509852e-01
7                                      1.5053310250861640e-01
8                                      1.5278192757584952e-01
9                                      1.5268304827250934e-01
10                                     1.5064074395484828e-01
11                                    -2.2538153456542265e-01
12                                    -1.5513111217217990e-02
13                                     1.9775481853866383e-01
14                                     1.9801228271777660e-01
15                                     1.5011233570086313e-01
16                                     1.5841500209860815e-01
17                                     5.7133547804016871e-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 332
   &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                                      1.4073500390775857e+00
1                                      1.3875998351119465e+00
2                                      9.7319668741904741e-01
3                                      1.3411999540159012e+00
4                                      9.7666975029808945e-01
5                                      1.3351581493437936e+00
6                                      9.0309806220067268e-01
7                                      1.4098515890517593e+00
8                                      9.7694353919319976e-01
9                                      1.3849890881138638e+00
10                                     9.7332709059764000e-01
11                                     9.6769750824435585e-01
12                                     8.5746146062399209e-01
13                                     9.7887408767990136e-01
14                                     9.7497110101353168e-01
15                                     9.0968040452540133e-01
16                                     9.0926887737472195e-01
17                                     6.4476258582802770e-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                                      6.1274511201542854e+00
1                                      6.2078315787661840e+00
2                                      5.8446427163980355e+00
3                                      6.2095300771599762e+00
4                                      6.1267394083268893e+00
5                                      6.1349194646097942e+00
6                                      8.5748882653902025e-01
7                                      8.5538236240217258e-01
8                                      8.6326409037724150e-01
9                                      8.6313555751310300e-01
10                                     8.5750827187798850e-01
11                                     6.1379585288728951e+00
12                                     7.4207262600732840e+00
13                                     7.2413023203007776e-01
14                                     7.2441984673672022e-01
15                                     8.4848709706298830e-01
16                                     8.5094096432352107e-01
17                                     2.8345443596775766e+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                                     -1.2745112015428539e-01
1                                     -2.0783157876618397e-01
2                                      1.5535728360196455e-01
3                                     -2.0953007715997618e-01
4                                     -1.2673940832688935e-01
5                                     -1.3491946460979420e-01
6                                      1.4251117346097975e-01
7                                      1.4461763759782742e-01
8                                      1.3673590962275850e-01
9                                      1.3686444248689700e-01
10                                     1.4249172812201150e-01
11                                    -1.3795852887289506e-01
12                                    -4.2072626007328395e-01
13                                     2.7586976796992224e-01
14                                     2.7558015326327978e-01
15                                     1.5151290293701170e-01
16                                     1.4905903567647893e-01
17                                     6.5455640322423392e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8704006150652628e+00
1                                      3.9195370497910034e+00
2                                      3.5828591790159106e+00
3                                      3.9155481799673684e+00
4                                      3.8700933905390027e+00
5                                      3.8811319364263284e+00
6                                      9.6516299979239240e-01
7                                      9.6402981504873098e-01
8                                      9.6980873338604423e-01
9                                      9.7014588756752551e-01
10                                     9.6511973918678140e-01
11                                     3.7525944579806527e+00
12                                     3.3526655539548429e+00
13                                     9.2964934786484732e-01
14                                     9.2960485085823197e-01
15                                     9.7044045079615482e-01
16                                     9.6830499821477023e-01
17                                     6.9578363732745885e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8704006150650718e+00
1                                      3.9195370497908222e+00
2                                      3.5828591790159896e+00
3                                      3.9155481799676313e+00
4                                      3.8700933905390569e+00
5                                      3.8811319364263817e+00
6                                      9.6516299979238174e-01
7                                      9.6402981504876784e-01
8                                      9.6980873338601914e-01
9                                      9.7014588756755715e-01
10                                     9.6511973918672334e-01
11                                     3.7525944579806305e+00
12                                     3.3526655539548234e+00
13                                     9.2964934786484898e-01
14                                     9.2960485085821531e-01
15                                     9.7044045079615648e-01
16                                     9.6830499821475824e-01
17                                     6.9578363732745174e-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 332
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671587002255658e+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"]      -1.9671587002255658e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8899468212742448e+01
   &eCorr [&Type "Double"]      -3.8541917983902541e+00
   &eXC [&Type "Double"]      -9.2753660011132709e+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"]      -1.0029523999999999e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3727716097500002e+02
$End
$SCF_Timings
   &GeometryIndex 332
   &TOTAL [&Type "Double"]       7.5232039999999998e+00
   &PREP [&Type "Double"]       1.5599320000000001e+00
   &FOCK [&Type "Double"]       6.0127479999999984e+00
   &DENS [&Type "Double"]       9.2977000000000309e-02
   &ETOT [&Type "Double"]       5.0298000000000176e-02
   &POP [&Type "Double"]       1.1435960000000005e+00
   &TRAFO [&Type "Double"]       8.9736000000000704e-02
   &DIIS [&Type "Double"]       2.9312799999999983e-01
   &SOSCF [&Type "Double"]       1.2214400000000003e-01
   &XC [&Type "Double"]       1.1271109999999993e+00
   &FOCKSTART [&Type "Double"]       2.2543999999998787e-02
   &SOLV [&Type "Double"]       7.3576799999999887e-01
   &SOLV_INIT [&Type "Double"]       1.0999399999999993e-01
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       9.6846999999994576e-02
   &INT_DENS [&Type "Double"]       9.1444999999994003e-02
   &INT_DENSIO [&Type "Double"]       1.5209882849999997e+03
   &INT_FUNC [&Type "Double"]       8.4329999999943617e-03
   &INT_POT [&Type "Double"]       9.0540999999993321e-02
   &INT_POTIO [&Type "Double"]       3.2610000000121708e-03
   &INT_SUM [&Type "Double"]       1.3809999999989664e-03
   &SPLITRIJ [&Type "Double"]       4.4352700000000067e-01
   &COSX [&Type "Double"]       4.1717659999999981e+00
$End
$VdW_Correction
   &GeometryIndex 332
   &vdW [&Type "Double"]      -3.3528844685364698e-02
$End
$Single_Point_Data
   &GeometryIndex 332
   &FinalEnergy [&Type "Double"]      -1.9671922290702512e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 332
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.0105135948138025e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      6.0649140836587694e-07
1                                     -3.0934984894683752e-05
2                                      2.2086458206238202e-05
3                                      6.5735386746773746e-05
4                                      4.0329232842788520e-05
5                                     -6.6077376883647769e-05
6                                      2.4807374442171201e-04
7                                     -1.8297005037237808e-04
8                                     -5.2761084589745722e-05
9                                     -5.0736146023479722e-05
10                                    -2.9391411221491135e-05
11                                     6.1072649356462279e-05
12                                     3.2323290881682709e-05
13                                     4.5473522439385891e-06
14                                     2.7890601318843384e-06
15                                    -1.8123633358377181e-05
16                                     2.0666811617216300e-05
17                                    -1.8425592624167554e-05
18                                     8.0540269743959846e-06
19                                     3.1446921454180289e-06
20                                    -7.1406591918065303e-06
21                                    -5.7011235088296744e-07
22                                    -5.8884851326421292e-06
23                                    -1.5561857102797545e-05
24                                     2.9267154462355588e-07
25                                     5.3196539676955831e-06
26                                     4.5214920722065014e-07
27                                    -1.2121873468303520e-05
28                                     6.9154589562417422e-06
29                                    -2.4949870645226874e-05
30                                    -2.4780862086226404e-06
31                                    -5.0711759691089058e-06
32                                    -1.4241514055511552e-05
33                                    -1.3926227630464569e-02
34                                     1.5645356668409636e-02
35                                     5.6835254759618663e-03
36                                     6.1127855031989451e-05
37                                    -3.4321411130277808e-04
38                                    -1.3454888211097000e-04
39                                     1.1481271577383609e-05
40                                     9.0707896590162015e-06
41                                     3.2458006022595095e-06
42                                    -7.3086961858783605e-05
43                                     1.8978577082744987e-05
44                                    -2.3723927565574740e-05
45                                     1.6679551653093894e-04
46                                    -1.7195140194384677e-04
47                                    -1.4526773136822469e-05
48                                     1.3437785961495349e-02
49                                    -1.5006838702847785e-02
50                                    -5.4030778441934374e-03
51                                     5.1068204036046772e-05
52                                     2.1931119115030438e-05
53                                     1.8636472420040847e-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 333
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.644266010430    4.152662939696    3.853249493299
              C     -3.352264729907    5.138243228234    3.029306861811
              C     -1.107703380111    3.807302664069    3.409985508215
              C     -1.195434440394    1.467042105385    4.623009038031
              C     -3.484141735549    0.478005152468    5.449661315559
              C     -5.712804960042    1.821354842505    5.067582829553
              H     -7.375159309940    5.196861228065    3.538434668464
              H     -7.497184731087    1.047948940854    5.702232472891
              H     -3.304426141951    6.948955835447    2.072562861993
              H      0.536284614268    0.409906320899    4.906825781849
              H     -3.531391388008   -1.343900625657    6.379142363127
              C      1.375786865334    4.917376250691    2.595504013145
              N      2.595169177244    6.432360657533    4.651019988271
              H      2.827463134119    5.310771904702    6.197485515120
              H      1.381662212369    7.821391783045    5.202415917803
              H      1.136362777455    6.159876469688    0.974519918291
              H      2.745238488049    3.385389827241    2.050298718246
              Cu     5.838703520144    7.967273073149    3.831751372651
$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                                     -1.2750626727740499e-01
1                                     -2.0785277281375869e-01
2                                      1.5522127561606691e-01
3                                     -2.0937660891143750e-01
4                                     -1.2681159906166961e-01
5                                     -1.3484223051292776e-01
6                                      1.4251711901315112e-01
7                                      1.4461659659075732e-01
8                                      1.3675025430814292e-01
9                                      1.3684496891122078e-01
10                                     1.4247662066010525e-01
11                                    -1.3777046462654052e-01
12                                    -4.2076541041268456e-01
13                                     2.7585671826037639e-01
14                                     2.7559831056089190e-01
15                                     1.5143615265361687e-01
16                                     1.4914983856019093e-01
17                                     6.5445749848232992e-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                                     -1.3488279055288022e-01
1                                     -1.1121201047214502e-01
2                                     -1.6562618084156888e-01
3                                     -1.1154195389260391e-01
4                                     -1.3486738620158878e-01
5                                     -1.3392936186912952e-01
6                                      1.5063474809784205e-01
7                                      1.5053262975002091e-01
8                                      1.5277539893895542e-01
9                                      1.5268783863654756e-01
10                                     1.5063802719249542e-01
11                                    -2.2503829783295526e-01
12                                    -1.5609435183093545e-02
13                                     1.9773698657257843e-01
14                                     1.9795401600033047e-01
15                                     1.5012996410148061e-01
16                                     1.5837368048174338e-01
17                                     5.7124412707440442e-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 333
   &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                                      1.4074601299557785e+00
1                                      1.3874945549237316e+00
2                                      9.7319967815098085e-01
3                                      1.3410810046550292e+00
4                                      9.7666599366046825e-01
5                                      1.3354077900598769e+00
6                                      9.0301135404787025e-01
7                                      1.4097513955976113e+00
8                                      9.7694496445624357e-01
9                                      1.3850616962299260e+00
10                                     9.7335039660958078e-01
11                                     9.6769886034547925e-01
12                                     8.5754501811902817e-01
13                                     9.7891673360340736e-01
14                                     9.7488455535465612e-01
15                                     9.0968637962187371e-01
16                                     9.0928392827587456e-01
17                                     6.4486781792746017e-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                                      6.1275062672774112e+00
1                                      6.2078527728137596e+00
2                                      5.8447787243839331e+00
3                                      6.2093766089114339e+00
4                                      6.1268115990616714e+00
5                                      6.1348422305129269e+00
6                                      8.5748288098684911e-01
7                                      8.5538340340924268e-01
8                                      8.6324974569185742e-01
9                                      8.6315503108877845e-01
10                                     8.5752337933989509e-01
11                                     6.1377704646265432e+00
12                                     7.4207654104126828e+00
13                                     7.2414328173962361e-01
14                                     7.2440168943910765e-01
15                                     8.4856384734638279e-01
16                                     8.5085016143980841e-01
17                                     2.8345542501517649e+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                                     -1.2750626727741121e-01
1                                     -2.0785277281375958e-01
2                                      1.5522127561606691e-01
3                                     -2.0937660891143395e-01
4                                     -1.2681159906167139e-01
5                                     -1.3484223051292688e-01
6                                      1.4251711901315089e-01
7                                      1.4461659659075732e-01
8                                      1.3675025430814258e-01
9                                      1.3684496891122155e-01
10                                     1.4247662066010491e-01
11                                    -1.3777046462654319e-01
12                                    -4.2076541041268278e-01
13                                     2.7585671826037639e-01
14                                     2.7559831056089235e-01
15                                     1.5143615265361721e-01
16                                     1.4914983856019159e-01
17                                     6.5445749848235124e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8704699384558143e+00
1                                      3.9193910483751697e+00
2                                      3.5830513878889114e+00
3                                      3.9156323330135878e+00
4                                      3.8701614283023957e+00
5                                      3.8810168280156905e+00
6                                      9.6516470983205083e-01
7                                      9.6402634120684716e-01
8                                      9.6979913446050736e-01
9                                      9.7013765847869293e-01
10                                     9.6512157640209717e-01
11                                     3.7526220869986311e+00
12                                     3.3528592179381942e+00
13                                     9.2965353369843462e-01
14                                     9.2962704713827504e-01
15                                     9.7044550770838589e-01
16                                     9.6832537013786979e-01
17                                     6.9592510507919059e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8704699384555994e+00
1                                      3.9193910483750303e+00
2                                      3.5830513878886858e+00
3                                      3.9156323330134857e+00
4                                      3.8701614283023105e+00
5                                      3.8810168280156789e+00
6                                      9.6516470983200431e-01
7                                      9.6402634120683672e-01
8                                      9.6979913446050958e-01
9                                      9.7013765847870204e-01
10                                     9.6512157640209273e-01
11                                     3.7526220869985618e+00
12                                     3.3528592179381675e+00
13                                     9.2965353369843384e-01
14                                     9.2962704713827260e-01
15                                     9.7044550770840177e-01
16                                     9.6832537013785491e-01
17                                     6.9592510507921901e-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
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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

0                                     -1.9671586302302710e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 333
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671586302302710e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8899405899446720e+01
   &eCorr [&Type "Double"]      -3.8541759240056814e+00
   &eXC [&Type "Double"]      -9.2753581823452407e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 333
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0028730800000001e-01
   &NPoints [&Type "Integer"] 1716
   &SurfaceArea [&Type "Double"]       6.3729934140299997e+02
$End
$SCF_Timings
   &GeometryIndex 333
   &TOTAL [&Type "Double"]       1.2432497000000001e+01
   &PREP [&Type "Double"]       1.5337499999999999e+00
   &FOCK [&Type "Double"]       1.0234634999999997e+01
   &DENS [&Type "Double"]       6.9116999999998541e-02
   &ETOT [&Type "Double"]       4.4564999999999966e-02
   &POP [&Type "Double"]       9.3240300000000076e-01
   &TRAFO [&Type "Double"]       4.2925000000000324e-02
   &DIIS [&Type "Double"]       6.1275999999999886e-02
   &SOSCF [&Type "Double"]       1.1838139999999999e+00
   &XC [&Type "Double"]       3.2897819999999967e+00
   &FOCKSTART [&Type "Double"]       2.9256999999997646e-02
   &SOLV [&Type "Double"]       6.3280300000000134e-01
   &SOLV_INIT [&Type "Double"]       1.2592300000000001e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.3282999999994658e-02
   &INT_DENS [&Type "Double"]       7.4953000000013148e-02
   &INT_DENSIO [&Type "Double"]       2.3399799979999998e+03
   &INT_FUNC [&Type "Double"]       6.3340000000025043e-03
   &INT_POT [&Type "Double"]       7.1844999999992609e-02
   &INT_POTIO [&Type "Double"]       3.0139999999900802e-03
   &INT_SUM [&Type "Double"]       5.6400000000111916e-04
   &SPLITRIJ [&Type "Double"]       4.5743299999999931e-01
   &COSX [&Type "Double"]       6.2355210000000003e+00
$End
$VdW_Correction
   &GeometryIndex 333
   &vdW [&Type "Double"]      -3.3527871700630638e-02
$End
$Single_Point_Data
   &GeometryIndex 333
   &FinalEnergy [&Type "Double"]      -1.9671921581019717e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 333
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7229903770326298e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7378737027936467e+01
1                                      1.5443474765847279e+01
2                                     -8.2155543912733719e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4182216565959628e+01
1                                     -1.3540951432550528e+01
2                                      9.7426185648549213e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1965204619768386e+00
1                                      1.9025233332967506e+00
2                                      1.5270641735815493e-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 334
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.642844899127    4.152063939669    3.852227674614
              C     -3.350538540948    5.136857647770    3.028192803942
              C     -1.106318233308    3.805525573882    3.409513498096
              C     -1.194701652738    1.465671973337    4.623274982204
              C     -3.483715078073    0.477421712383    5.450020920693
              C     -5.712034288987    1.821158832572    5.067297969619
              H     -7.373469066515    5.196557361323    3.536912043267
              H     -7.496652306195    1.048363131102    5.702021371428
              H     -3.302193444107    6.947254156853    2.070875889948
              H      0.536748317411    0.408230979620    4.907596739143
              H     -3.531471155174   -1.344176798069    6.380078509721
              C      1.377504622371    4.914771838338    2.594918612834
              N      2.597033935872    6.430133222806    4.650069537833
              H      2.828921712352    5.308984650952    6.196915322293
              H      1.383790958093    7.819617536526    5.200904813339
              H      1.138521567653    6.156809737085    0.973515003082
              H      2.722313074930    3.409533999483    2.060027264043
              Cu     5.840998438051    7.964043102381    3.830625682221
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 334
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2737043471417309e-01
1                                     -2.0756907462214347e-01
2                                      1.5403293575726895e-01
3                                     -2.0947818591937661e-01
4                                     -1.2673494298350807e-01
5                                     -1.3496945059340071e-01
6                                      1.4247140202832265e-01
7                                      1.4458379648790765e-01
8                                      1.3667684076453268e-01
9                                      1.3685190350896437e-01
10                                     1.4245779207762244e-01
11                                    -1.3543137902502522e-01
12                                    -4.2139141362238064e-01
13                                     2.7573850691844792e-01
14                                     2.7556302689682766e-01
15                                     1.5075690995092961e-01
16                                     1.4955985382324033e-01
17                                     6.5425191326655963e-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 334
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
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                                     -1.3490698204294560e-01
1                                     -1.1120491300214308e-01
2                                     -1.6459240816516107e-01
3                                     -1.1147986856254910e-01
4                                     -1.3490111004814409e-01
5                                     -1.3397577700161900e-01
6                                      1.5060950976822129e-01
7                                      1.5051828076097851e-01
8                                      1.5274307439791734e-01
9                                      1.5272185348236222e-01
10                                     1.5062526452550884e-01
11                                    -2.2338227704352498e-01
12                                    -1.5045961781694039e-02
13                                     1.9772930023089119e-01
14                                     1.9796684568266221e-01
15                                     1.5052989499982894e-01
16                                     1.5458423794764742e-01
17                                     5.7146103585240837e-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 334
   &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                                      1.4074859997915794e+00
1                                      1.3873964462984514e+00
2                                      9.7324598135968099e-01
3                                      1.3406872116104733e+00
4                                      9.7676546745038539e-01
5                                      1.3358602240726427e+00
6                                      9.0329094752739914e-01
7                                      1.4094609217600627e+00
8                                      9.7704963778013409e-01
9                                      1.3851652943050470e+00
10                                     9.7335529926342934e-01
11                                     9.6771763525431909e-01
12                                     8.5641616102889606e-01
13                                     9.7888242230715594e-01
14                                     9.7717958682173656e-01
15                                     9.0976114933793095e-01
16                                     9.0954580763635406e-01
17                                     6.4527817648611585e-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                                      6.1273704347141695e+00
1                                      6.2075690746221444e+00
2                                      5.8459670642427302e+00
3                                      6.2094781859193784e+00
4                                      6.1267349429835090e+00
5                                      6.1349694505933998e+00
6                                      8.5752859797167702e-01
7                                      8.5541620351209235e-01
8                                      8.6332315923546710e-01
9                                      8.6314809649103541e-01
10                                     8.5754220792237801e-01
11                                     6.1354313790250208e+00
12                                     7.4213914136223789e+00
13                                     7.2426149308155197e-01
14                                     7.2443697310317223e-01
15                                     8.4924309004907061e-01
16                                     8.5044014617675967e-01
17                                     2.8345748086733447e+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                                     -1.2737043471416953e-01
1                                     -2.0756907462214436e-01
2                                      1.5403293575726984e-01
3                                     -2.0947818591937839e-01
4                                     -1.2673494298350896e-01
5                                     -1.3496945059339982e-01
6                                      1.4247140202832298e-01
7                                      1.4458379648790765e-01
8                                      1.3667684076453290e-01
9                                      1.3685190350896459e-01
10                                     1.4245779207762199e-01
11                                    -1.3543137902502078e-01
12                                    -4.2139141362237886e-01
13                                     2.7573850691844803e-01
14                                     2.7556302689682777e-01
15                                     1.5075690995092939e-01
16                                     1.4955985382324033e-01
17                                     6.5425191326655252e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8702895158829413e+00
1                                      3.9184283939803208e+00
2                                      3.5835289647021300e+00
3                                      3.9150510476852549e+00
4                                      3.8698778399663896e+00
5                                      3.8810948437790991e+00
6                                      9.6516842407096781e-01
7                                      9.6403677837703361e-01
8                                      9.6978357769071022e-01
9                                      9.6998072956294101e-01
10                                     9.6511885347495141e-01
11                                     3.7529640352107023e+00
12                                     3.3524458690346730e+00
13                                     9.2974382356494456e-01
14                                     9.2964439678140609e-01
15                                     9.7057790618787299e-01
16                                     9.6927678552014029e-01
17                                     6.9620702188556294e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8702895158827735e+00
1                                      3.9184283939802063e+00
2                                      3.5835289647019772e+00
3                                      3.9150510476849423e+00
4                                      3.8698778399661702e+00
5                                      3.8810948437791506e+00
6                                      9.6516842407092085e-01
7                                      9.6403677837705248e-01
8                                      9.6978357769068335e-01
9                                      9.6998072956289527e-01
10                                     9.6511885347494475e-01
11                                     3.7529640352105922e+00
12                                     3.3524458690346002e+00
13                                     9.2974382356495178e-01
14                                     9.2964439678139077e-01
15                                     9.7057790618783102e-01
16                                     9.6927678552014263e-01
17                                     6.9620702188559846e-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
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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
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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 334
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671592226735788e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 334
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671592226735788e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8904683105101142e+01
   &eCorr [&Type "Double"]      -3.8544790371712283e+00
   &eXC [&Type "Double"]      -9.2759162142272373e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 334
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0030415800000000e-01
   &NPoints [&Type "Integer"] 1714
   &SurfaceArea [&Type "Double"]       6.3691687965300002e+02
$End
$SCF_Timings
   &GeometryIndex 334
   &TOTAL [&Type "Double"]       9.3576680000000003e+00
   &PREP [&Type "Double"]       1.5932430000000000e+00
   &FOCK [&Type "Double"]       7.7124260000000016e+00
   &DENS [&Type "Double"]       1.2598599999999927e-01
   &ETOT [&Type "Double"]       6.8005999999999567e-02
   &POP [&Type "Double"]       1.1726760000000009e+00
   &TRAFO [&Type "Double"]       9.1173000000000837e-02
   &DIIS [&Type "Double"]       2.8851800000000027e-01
   &SOSCF [&Type "Double"]       2.2534399999999977e-01
   &XC [&Type "Double"]       1.5137810000000012e+00
   &FOCKSTART [&Type "Double"]       2.9081999999997832e-02
   &SOLV [&Type "Double"]       9.6947100000000042e-01
   &SOLV_INIT [&Type "Double"]       1.3001899999999988e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       1.0819399999999213e-01
   &INT_DENS [&Type "Double"]       1.0055299999998901e-01
   &INT_DENSIO [&Type "Double"]       2.3572997389999996e+03
   &INT_FUNC [&Type "Double"]       9.7939999999909766e-03
   &INT_POT [&Type "Double"]       9.7662000000001470e-02
   &INT_POTIO [&Type "Double"]       4.1810000000155334e-03
   &INT_SUM [&Type "Double"]       6.2999999999924228e-04
   &SPLITRIJ [&Type "Double"]       5.5281400000000036e-01
   &COSX [&Type "Double"]       5.0439460000000009e+00
$End
$VdW_Correction
   &GeometryIndex 334
   &vdW [&Type "Double"]      -3.3538042231138168e-02
$End
$Single_Point_Data
   &GeometryIndex 334
   &FinalEnergy [&Type "Double"]      -1.9671927607158100e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 334
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.4917932353089101e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.0298261412146055e-05
1                                     -5.4051096078868780e-05
2                                      2.8309796580411059e-05
3                                      6.4587166801090691e-05
4                                      8.7623054747286129e-05
5                                     -1.0069256676240057e-04
6                                      4.4760118145316163e-04
7                                     -3.4476526625979782e-04
8                                     -3.5916066823391953e-05
9                                     -1.0823133713327974e-04
10                                    -3.9546062326595820e-05
11                                     9.3374521087543629e-05
12                                     4.8263504624074184e-05
13                                     1.7867310832552917e-05
14                                    -7.7597252649616176e-06
15                                    -2.5451426780898501e-05
16                                     3.8992613932347379e-05
17                                    -2.3326550466784500e-05
18                                     7.5072466599448778e-06
19                                     5.5390883767000984e-06
20                                    -8.3909706964553575e-06
21                                    -1.3020857824824175e-06
22                                    -4.1594448434545921e-06
23                                    -1.4788717817787003e-05
24                                    -4.0882608312655679e-06
25                                     7.2442796649125393e-07
26                                     3.9088997386764978e-06
27                                    -3.4756816680188961e-06
28                                     1.2009972462440435e-05
29                                    -3.7774919043251151e-05
30                                    -5.8074334122542744e-07
31                                    -3.7358641906506170e-06
32                                    -1.4167696390584265e-05
33                                    -7.1158047064272621e-03
34                                     8.0478418385163848e-03
35                                     3.0596094835724477e-03
36                                     9.9441247769548285e-05
37                                    -4.8827147215492337e-04
38                                    -2.1864502642165458e-04
39                                     9.8061025496158334e-06
40                                     1.8463516532421520e-05
41                                     4.3087772341818134e-06
42                                    -1.0013551767746890e-04
43                                     2.4584257119400336e-05
44                                    -1.8470657762766865e-05
45                                     2.9625085243110050e-04
46                                    -2.7966372408708942e-04
47                                    -8.6665762954873092e-05
48                                     6.3370094840728862e-03
49                                    -7.0633355721740716e-03
50                                    -2.6213813303150417e-03
51                                     5.8901263568849564e-05
52                                     2.3882508757564315e-05
53                                    -1.5315101003918945e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 335
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   &NGhostAtoms [&Type "Integer"] 0
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$SCF_Timings
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$Single_Point_Data
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0                                     -1.9671591560093989e+03
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$DFT_Energy
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$Single_Point_Data
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35                                     2.3698139546181481e-03
36                                    -1.0371367566093667e-04
37                                     4.6600429209242848e-05
38                                     4.7797803242170562e-05
39                                     1.1345223497772326e-05
40                                    -7.7818266581633619e-07
41                                     9.3417858359694619e-06
42                                     2.5883860375341402e-05
43                                     3.1610560900081322e-06
44                                     2.5369865925352575e-05
45                                    -7.1352720059284026e-05
46                                     8.1114144515671480e-05
47                                     4.6222008414457342e-05
48                                     6.4946256728534374e-03
49                                    -7.2385335277946137e-03
50                                    -2.4737079706897464e-03
51                                     3.9004058751801311e-05
52                                     1.7742104166648459e-05
53                                     1.3700203220625421e-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 338
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.636877362332    4.158753702097    3.863360342504
              C     -3.343160500613    5.139193234020    3.038674740255
              C     -1.102638727418    3.799011439804    3.410086972560
              C     -1.196276529527    1.454399525390    4.613993218200
              C     -3.487151887471    0.469728471729    5.440658753942
              C     -5.711516374655    1.822554938023    5.068344681409
              H     -7.364670736914    5.210327174460    3.556156988979
              H     -7.497508964116    1.053107056326    5.703280235496
              H     -3.290890825383    6.953263179722    2.088353875984
              H      0.532251886835    0.390518814857    4.891833654962
              H     -3.539136654275   -1.355664396003    6.363020419705
              C      1.385603884903    4.901647199007    2.595859772092
              N      2.587704394655    6.443576401794    4.644522441201
              H      2.812241381295    5.338842895790    6.204303725968
              H      1.367170778946    7.835002800472    5.172686545238
              H      1.147428553177    6.132346023564    0.965136971643
              H      2.737061680516    3.394311608058    2.084136484041
              Cu     5.832259963938    7.977902528900    3.830578814141
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 338
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2735451333174463e-01
1                                     -2.0817247629901647e-01
2                                      1.5398234571534886e-01
3                                     -2.0901289289739999e-01
4                                     -1.2683519997541737e-01
5                                     -1.3492713960227753e-01
6                                      1.4249574251672359e-01
7                                      1.4458717390960296e-01
8                                      1.3675664663663323e-01
9                                      1.3673730641667270e-01
10                                     1.4244883549281151e-01
11                                    -1.3489343329176151e-01
12                                    -4.2154710523010586e-01
13                                     2.7571918814694840e-01
14                                     2.7558388972318792e-01
15                                     1.5062135984683955e-01
16                                     1.4978695055620261e-01
17                                     6.5402332166728883e-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 338
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3490183116992771e-01
1                                     -1.1137741653683264e-01
2                                     -1.6454631564729283e-01
3                                     -1.1148026317497006e-01
4                                     -1.3490326894207527e-01
5                                     -1.3398955617618480e-01
6                                      1.5061860253564519e-01
7                                      1.5051697754540461e-01
8                                      1.5276434800376726e-01
9                                      1.5271388142360443e-01
10                                     1.5061809491451594e-01
11                                    -2.2245744324198746e-01
12                                    -1.5363771715050767e-02
13                                     1.9770193526089930e-01
14                                     1.9777720704617074e-01
15                                     1.5058691937821478e-01
16                                     1.5449228191754072e-01
17                                     5.7122961857913168e-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 338
   &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                                      1.4079668809522905e+00
1                                      1.3868783397145701e+00
2                                      9.7322366954818662e-01
3                                      1.3396386230206092e+00
4                                      9.7680347005711465e-01
5                                      1.3372224499020009e+00
6                                      9.0326705300395260e-01
7                                      1.4088368043652135e+00
8                                      9.7700332337841411e-01
9                                      1.3857388154857329e+00
10                                     9.7335789029244757e-01
11                                     9.6770789301267734e-01
12                                     8.5644943016445518e-01
13                                     9.7888162022087621e-01
14                                     9.7694282333004079e-01
15                                     9.0974144539674973e-01
16                                     9.0963076801958964e-01
17                                     6.4562128857922219e-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                                      6.1273545133317455e+00
1                                      6.2081724762990182e+00
2                                      5.8460176542846520e+00
3                                      6.2090128928973982e+00
4                                      6.1268351999754147e+00
5                                      6.1349271396022802e+00
6                                      8.5750425748327652e-01
7                                      8.5541282609039682e-01
8                                      8.6324335336336677e-01
9                                      8.6326269358332752e-01
10                                     8.5755116450718882e-01
11                                     6.1348934332917615e+00
12                                     7.4215471052301067e+00
13                                     7.2428081185305215e-01
14                                     7.2441611027681196e-01
15                                     8.4937864015316067e-01
16                                     8.5021304944379739e-01
17                                     2.8345976678332701e+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                                     -1.2735451333174552e-01
1                                     -2.0817247629901825e-01
2                                      1.5398234571534797e-01
3                                     -2.0901289289739822e-01
4                                     -1.2683519997541470e-01
5                                     -1.3492713960228020e-01
6                                      1.4249574251672348e-01
7                                      1.4458717390960318e-01
8                                      1.3675664663663323e-01
9                                      1.3673730641667248e-01
10                                     1.4244883549281118e-01
11                                    -1.3489343329176151e-01
12                                    -4.2154710523010674e-01
13                                     2.7571918814694785e-01
14                                     2.7558388972318804e-01
15                                     1.5062135984683933e-01
16                                     1.4978695055620261e-01
17                                     6.5402332166729948e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8702700082986414e+00
1                                      3.9176011881494066e+00
2                                      3.5839515226709189e+00
3                                      3.9160481172086570e+00
4                                      3.8699638901157289e+00
5                                      3.8810878411596272e+00
6                                      9.6516435635747955e-01
7                                      9.6403191137685174e-01
8                                      9.6980308534925219e-01
9                                      9.6997755438648037e-01
10                                     9.6512447327586115e-01
11                                     3.7530506861053601e+00
12                                     3.3529190271647167e+00
13                                     9.2971835539625913e-01
14                                     9.2976703412987205e-01
15                                     9.7048972491150121e-01
16                                     9.6948696963006475e-01
17                                     6.9668913105300589e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8702700082983892e+00
1                                      3.9176011881493045e+00
2                                      3.5839515226708203e+00
3                                      3.9160481172085202e+00
4                                      3.8699638901155673e+00
5                                      3.8810878411593368e+00
6                                      9.6516435635744935e-01
7                                      9.6403191137684918e-01
8                                      9.6980308534924697e-01
9                                      9.6997755438646038e-01
10                                     9.6512447327587514e-01
11                                     3.7530506861053716e+00
12                                     3.3529190271646776e+00
13                                     9.2971835539624859e-01
14                                     9.2976703412986916e-01
15                                     9.7048972491150864e-01
16                                     9.6948696963003811e-01
17                                     6.9668913105306984e-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 338
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671592053674053e+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"]      -1.9671592053674053e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8904190804676148e+01
   &eCorr [&Type "Double"]      -3.8544410711748633e+00
   &eXC [&Type "Double"]      -9.2758631875851009e+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"]      -1.0028296300000000e-01
   &NPoints [&Type "Integer"] 1712
   &SurfaceArea [&Type "Double"]       6.3687564568400001e+02
$End
$SCF_Timings
   &GeometryIndex 338
   &TOTAL [&Type "Double"]       6.0336369999999997e+00
   &PREP [&Type "Double"]       1.5485650000000000e+00
   &FOCK [&Type "Double"]       4.8730140000000004e+00
   &DENS [&Type "Double"]       4.7544000000000253e-02
   &ETOT [&Type "Double"]       3.6099999999999799e-02
   &POP [&Type "Double"]       9.0251599999999943e-01
   &TRAFO [&Type "Double"]       5.4877000000000287e-02
   &DIIS [&Type "Double"]       5.6357999999999908e-02
   &SOSCF [&Type "Double"]       1.7633199999999949e-01
   &XC [&Type "Double"]       8.3439599999999947e-01
   &FOCKSTART [&Type "Double"]       2.1187999999999318e-02
   &SOLV [&Type "Double"]       4.7931100000000093e-01
   &SOLV_INIT [&Type "Double"]       1.2666999999999984e-01
   &INT_BF [&Type "Double"]       5.5634000000001294e-02
   &INT_DENS [&Type "Double"]       5.7701000000001113e-02
   &INT_DENSIO [&Type "Double"]       9.7200754799999982e+02
   &INT_FUNC [&Type "Double"]       4.8159999999972669e-03
   &INT_POT [&Type "Double"]       6.4534999999998455e-02
   &INT_POTIO [&Type "Double"]       1.8680000000008690e-03
   &INT_SUM [&Type "Double"]       7.8900000000015069e-04
   &SPLITRIJ [&Type "Double"]       3.0387100000000000e-01
   &COSX [&Type "Double"]       3.7322880000000005e+00
$End
$VdW_Correction
   &GeometryIndex 338
   &vdW [&Type "Double"]      -3.3539192759808129e-02
$End
$Single_Point_Data
   &GeometryIndex 338
   &FinalEnergy [&Type "Double"]      -1.9671927445601652e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 338
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7222923968321200e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7363350932795036e+01
1                                      1.5473824227494227e+01
2                                     -8.3293790350403618e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4170093877634052e+01
1                                     -1.3566842995388281e+01
2                                      9.8123708615349692e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1932570551609842e+00
1                                      1.9069812321059452e+00
2                                      1.4829918264946074e-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     -5.635448533119    4.158153043773    3.862342787455
              C     -3.341424327586    5.137807178528    3.037578276661
              C     -1.101246130187    3.797231745012    3.409642724508
              C     -1.195541119694    1.453023299846    4.614283613088
              C     -3.486724988006    0.469137623016    5.441029688089
              C     -5.710742921263    1.822353753637    5.068061022966
              H     -7.362970723654    5.210023476630    3.554630734331
              H     -7.496975470677    1.053515132173    5.703059933558
              H     -3.288644266881    6.951563581460    2.086686962078
              H      0.532716276112    0.388836141909    4.892636729907
              H     -3.539219894211   -1.355950640583    6.363965426641
              C      1.387330664648    4.899041015576    2.595317530806
              N      2.589575754849    6.441345973073    4.643612551593
              H      2.813702585861    5.337056242566    6.203767189198
              H      1.369306323850    7.833218649522    5.171211459418
              H      1.149601430231    6.129276663137    0.964180018085
              H      2.714035267350    3.418516685360    2.093471483372
              Cu     5.834564033937    7.974673033374    3.829510506566
$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                                     -1.2730020829029165e-01
1                                     -2.0793889550995193e-01
2                                      1.5285852366609731e-01
3                                     -2.0909440558317716e-01
4                                     -1.2680892969690039e-01
5                                     -1.3499189545481105e-01
6                                      1.4246469293349007e-01
7                                      1.4457181101157901e-01
8                                      1.3668643601570052e-01
9                                      1.3675547940482169e-01
10                                     1.4243601045421150e-01
11                                    -1.3263641365227219e-01
12                                    -4.2214933221595174e-01
13                                     2.7560478811385525e-01
14                                     2.7555669877843414e-01
15                                     1.4998985224541361e-01
16                                     1.5017191875838121e-01
17                                     6.5382386902107115e-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                                     -1.3493447409225556e-01
1                                     -1.1138101051243421e-01
2                                     -1.6343451376462781e-01
3                                     -1.1141013516129572e-01
4                                     -1.3493303194049311e-01
5                                     -1.3403592528853991e-01
6                                      1.5059769546799140e-01
7                                      1.5050577039859492e-01
8                                      1.5273688263809371e-01
9                                      1.5275063656673316e-01
10                                     1.5060791577110644e-01
11                                    -2.2056484513770247e-01
12                                    -1.4748710176119673e-02
13                                     1.9769795115826883e-01
14                                     1.9779919135259216e-01
15                                     1.5102501500615961e-01
16                                     1.5027356146692772e-01
17                                     5.7144802624666013e-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"] 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                                      1.4079839528738247e+00
1                                      1.3868545215068440e+00
2                                      9.7326751626509578e-01
3                                      1.3393014122057110e+00
4                                      9.7690575959948889e-01
5                                      1.3377223126034199e+00
6                                      9.0358168667686811e-01
7                                      1.4085313826020269e+00
8                                      9.7709658959084611e-01
9                                      1.3858763764968076e+00
10                                     9.7335248166640453e-01
11                                     9.6769594402246883e-01
12                                     8.5529519034409163e-01
13                                     9.7882716254027413e-01
14                                     9.7926927918443096e-01
15                                     9.0981180776779391e-01
16                                     9.0988146275075743e-01
17                                     6.4601897035652556e-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                                      6.1273002082902908e+00
1                                      6.2079388955099502e+00
2                                      5.8471414763339018e+00
3                                      6.2090944055831798e+00
4                                      6.1268089296969004e+00
5                                      6.1349918954548111e+00
6                                      8.5753530706651004e-01
7                                      8.5542818898842110e-01
8                                      8.6331356398429926e-01
9                                      8.6324452059517887e-01
10                                     8.5756398954578839e-01
11                                     6.1326364136522740e+00
12                                     7.4221493322159526e+00
13                                     7.2439521188614486e-01
14                                     7.2444330122156564e-01
15                                     8.5001014775458639e-01
16                                     8.4982808124161879e-01
17                                     2.8346176130978940e+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                                     -1.2730020829029076e-01
1                                     -2.0793889550995015e-01
2                                      1.5285852366609820e-01
3                                     -2.0909440558317982e-01
4                                     -1.2680892969690039e-01
5                                     -1.3499189545481105e-01
6                                      1.4246469293348996e-01
7                                      1.4457181101157890e-01
8                                      1.3668643601570074e-01
9                                      1.3675547940482113e-01
10                                     1.4243601045421161e-01
11                                    -1.3263641365227397e-01
12                                    -4.2214933221595263e-01
13                                     2.7560478811385514e-01
14                                     2.7555669877843436e-01
15                                     1.4998985224541361e-01
16                                     1.5017191875838121e-01
17                                     6.5382386902106049e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8701833835562311e+00
1                                      3.9166815177663992e+00
2                                      3.5845598997440176e+00
3                                      3.9154443798121266e+00
4                                      3.8697246659688851e+00
5                                      3.8812079347535997e+00
6                                      9.6516627283809864e-01
7                                      9.6403435645827362e-01
8                                      9.6979386871136508e-01
9                                      9.6982579703132543e-01
10                                     9.6512469681252044e-01
11                                     3.7534022811421064e+00
12                                     3.3524888854261157e+00
13                                     9.2980665172647692e-01
14                                     9.2978286730063031e-01
15                                     9.7060541138473200e-01
16                                     9.7054338943273755e-01
17                                     6.9695924843733081e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8701833835562036e+00
1                                      3.9166815177666763e+00
2                                      3.5845598997442094e+00
3                                      3.9154443798125413e+00
4                                      3.8697246659688318e+00
5                                      3.8812079347535056e+00
6                                      9.6516627283805234e-01
7                                      9.6403435645820523e-01
8                                      9.6979386871138917e-01
9                                      9.6982579703141569e-01
10                                     9.6512469681247404e-01
11                                     3.7534022811421197e+00
12                                     3.3524888854261210e+00
13                                     9.2980665172647770e-01
14                                     9.2978286730063087e-01
15                                     9.7060541138472090e-01
16                                     9.7054338943274843e-01
17                                     6.9695924843726687e-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 339
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671593496675957e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 339
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671593496675957e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8909637818129482e+01
   &eCorr [&Type "Double"]      -3.8547478712743857e+00
   &eXC [&Type "Double"]      -9.2764385689403866e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 339
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029974999999999e-01
   &NPoints [&Type "Integer"] 1709
   &SurfaceArea [&Type "Double"]       6.3645279389699999e+02
$End
$SCF_Timings
   &GeometryIndex 339
   &TOTAL [&Type "Double"]       1.1241348000000000e+01
   &PREP [&Type "Double"]       1.8643570000000000e+00
   &FOCK [&Type "Double"]       9.7038609999999963e+00
   &DENS [&Type "Double"]       1.3008199999999981e-01
   &ETOT [&Type "Double"]       7.0999999999999730e-02
   &POP [&Type "Double"]       9.7568399999999933e-01
   &TRAFO [&Type "Double"]       9.6929000000000265e-02
   &DIIS [&Type "Double"]       2.5676700000000041e-01
   &SOSCF [&Type "Double"]       3.1041099999999844e-01
   &XC [&Type "Double"]       2.5576570000000012e+00
   &FOCKSTART [&Type "Double"]       4.1132999999998754e-02
   &SOLV [&Type "Double"]       9.2702700000000027e-01
   &SOLV_INIT [&Type "Double"]       1.3887799999999983e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       1.0860700000001478e-01
   &INT_DENS [&Type "Double"]       1.0514500000001137e-01
   &INT_DENSIO [&Type "Double"]       3.7183630800000001e+03
   &INT_FUNC [&Type "Double"]       9.7980000000053025e-03
   &INT_POT [&Type "Double"]       9.7588999999997483e-02
   &INT_POTIO [&Type "Double"]       4.7409999999938890e-03
   &INT_SUM [&Type "Double"]       1.3250000000017970e-03
   &SPLITRIJ [&Type "Double"]       6.5121000000000118e-01
   &COSX [&Type "Double"]       5.7011709999999978e+00
$End
$VdW_Correction
   &GeometryIndex 339
   &vdW [&Type "Double"]      -3.3549519840789251e-02
$End
$Single_Point_Data
   &GeometryIndex 339
   &FinalEnergy [&Type "Double"]      -1.9671928991874365e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 339
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.9629799781556430e-03
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                      2.8827421609441952e-07
1                                     -2.9757796450916781e-05
2                                      2.0613370932452974e-05
3                                      5.7324169854279495e-05
4                                      3.6036661620503303e-05
5                                     -5.8952428622576045e-05
6                                      2.2984389983756240e-04
7                                     -1.6268806288279031e-04
8                                     -4.3075216614179505e-05
9                                     -5.1913190168728342e-05
10                                    -3.2078616648811712e-05
11                                     5.6324165044244491e-05
12                                     2.8746421588176816e-05
13                                     5.1140044452699634e-06
14                                     2.0377382716863326e-06
15                                    -1.7386187490062361e-05
16                                     2.2012568266975460e-05
17                                    -1.7715079882228764e-05
18                                     7.0746101074484831e-06
19                                     5.6703698729442485e-06
20                                    -5.6831456280474489e-06
21                                    -1.1930164600788785e-06
22                                    -4.7883878533918142e-06
23                                    -1.5268641094605385e-05
24                                     1.7617634270226067e-06
25                                     8.3643159239600237e-06
26                                     1.2929477933658860e-06
27                                    -1.3174624493411376e-05
28                                     7.3285180328857614e-06
29                                    -2.5340395408815443e-05
30                                    -3.9395923409866351e-06
31                                    -4.2390579225558690e-06
32                                    -1.5587983329738421e-05
33                                     1.1078292971918907e-03
34                                    -1.1798355141776644e-03
35                                    -3.1654959080425123e-04
36                                     5.6375821107631434e-05
37                                    -3.1119532521327949e-04
38                                    -1.2157409213597228e-04
39                                     1.3625215682269861e-05
40                                     7.0239523208101996e-06
41                                     4.2283419949683970e-06
42                                    -6.7198460180284479e-05
43                                     1.7955971084792385e-05
44                                    -1.7664519159907662e-05
45                                     1.5569900569690549e-04
46                                    -1.5808143954246820e-04
47                                    -5.7625670160182615e-06
48                                    -1.5489437050532084e-03
49                                     1.7558870758217812e-03
50                                     5.5186962757202166e-04
51                                     4.5179949493914058e-05
52                                     1.7270572549183305e-05
53                                     6.8071969378836214e-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 340
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.634847031723    4.158994234224    3.863703853569
              C     -3.340553277638    5.138203433524    3.039205271929
              C     -1.100776690626    3.796536902805    3.410105671133
              C     -1.195833227445    1.451665755241    4.613296008315
              C     -3.487328722476    0.468117946275    5.439692106303
              C     -5.710850463576    1.822459165439    5.068002042911
              H     -7.362020301488    5.211737713566    3.556961215706
              H     -7.497264359776    1.054002527079    5.702960943117
              H     -3.287216875694    6.952451823872    2.089311949286
              H      0.532087206652    0.386673939352    4.891009798407
              H     -3.540378763168   -1.357463567478    6.361626661707
              C      1.388795401133    4.896817797880    2.595324256602
              N      2.588581219547    6.443219805158    4.642861893071
              H      2.812076101939    5.341122630830    6.204678256931
              H      1.367347048852    7.835085157423    5.167806007330
              H      1.150583780798    6.126033198003    0.963119668217
              H      2.716154424685    3.416012136213    2.096045311042
              Cu     5.833338491564    7.977151998606    3.829277722745
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 340
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2727658343713344e-01
1                                     -2.0801717758895055e-01
2                                      1.5281227760566729e-01
3                                     -2.0904752634391599e-01
4                                     -1.2679202358163089e-01
5                                     -1.3499381240942565e-01
6                                      1.4246951576119193e-01
7                                      1.4455958327419682e-01
8                                      1.3669615774909283e-01
9                                      1.3672822691137343e-01
10                                     1.4243138343587236e-01
11                                    -1.3252564973391223e-01
12                                    -4.2218684584808930e-01
13                                     2.7559360918383358e-01
14                                     2.7557325659535481e-01
15                                     1.4994305259378771e-01
16                                     1.5026888071353739e-01
17                                     6.5376367511953148e-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 340
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3493129752134703e-01
1                                     -1.1141307034771319e-01
2                                     -1.6341729829851648e-01
3                                     -1.1143700782687027e-01
4                                     -1.3493523088371173e-01
5                                     -1.3403629267152439e-01
6                                      1.5060066219790458e-01
7                                      1.5050433688910236e-01
8                                      1.5273082302558005e-01
9                                      1.5275551355789918e-01
10                                     1.5060531790611509e-01
11                                    -2.2028694814666583e-01
12                                    -1.4840184528834399e-02
13                                     1.9768207223793355e-01
14                                     1.9774532510113751e-01
15                                     1.5104989238263677e-01
16                                     1.5024041065984739e-01
17                                     5.7138297626742940e-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 340
   &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                                      1.4081016094881411e+00
1                                      1.3867201837093717e+00
2                                      9.7326301735737064e-01
3                                      1.3391626492200150e+00
4                                      9.7689837477488228e-01
5                                      1.3379088490809292e+00
6                                      9.0353632962676800e-01
7                                      1.4084555851896003e+00
8                                      9.7711108852158601e-01
9                                      1.3859362181920154e+00
10                                     9.7334609521784166e-01
11                                     9.6771963306518105e-01
12                                     8.5536563517326447e-01
13                                     9.7883696196424197e-01
14                                     9.7919186692935922e-01
15                                     9.0981494437483112e-01
16                                     9.0989274470780945e-01
17                                     6.4609730717210523e-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                                      6.1272765834371326e+00
1                                      6.2080171775889550e+00
2                                      5.8471877223943345e+00
3                                      6.2090475263439160e+00
4                                      6.1267920235816318e+00
5                                      6.1349938124094283e+00
6                                      8.5753048423880762e-01
7                                      8.5544041672580318e-01
8                                      8.6330384225090784e-01
9                                      8.6327177308862679e-01
10                                     8.5756861656412753e-01
11                                     6.1325256497339122e+00
12                                     7.4221868458480875e+00
13                                     7.2440639081616620e-01
14                                     7.2442674340464519e-01
15                                     8.5005694740621252e-01
16                                     8.4973111928646317e-01
17                                     2.8346236324880469e+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                                     -1.2727658343713255e-01
1                                     -2.0801717758895499e-01
2                                      1.5281227760566551e-01
3                                     -2.0904752634391599e-01
4                                     -1.2679202358163177e-01
5                                     -1.3499381240942832e-01
6                                      1.4246951576119238e-01
7                                      1.4455958327419682e-01
8                                      1.3669615774909216e-01
9                                      1.3672822691137321e-01
10                                     1.4243138343587247e-01
11                                    -1.3252564973391223e-01
12                                    -4.2218684584808752e-01
13                                     2.7559360918383380e-01
14                                     2.7557325659535481e-01
15                                     1.4994305259378748e-01
16                                     1.5026888071353683e-01
17                                     6.5376367511953148e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8701697426107788e+00
1                                      3.9166167177700819e+00
2                                      3.5846033356382758e+00
3                                      3.9155782467817613e+00
4                                      3.8697219059677916e+00
5                                      3.8811471083974425e+00
6                                      9.6516637744635514e-01
7                                      9.6403865538663236e-01
8                                      9.6979576448960392e-01
9                                      9.6982496440999910e-01
10                                     9.6512132235917758e-01
11                                     3.7534153458356219e+00
12                                     3.3526460417269046e+00
13                                     9.2980826735809741e-01
14                                     9.2980065323413730e-01
15                                     9.7059778143540010e-01
16                                     9.7056263217375771e-01
17                                     6.9707180218628650e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8701697426105746e+00
1                                      3.9166167177699913e+00
2                                      3.5846033356382625e+00
3                                      3.9155782467817728e+00
4                                      3.8697219059677073e+00
5                                      3.8811471083973395e+00
6                                      9.6516637744631850e-01
7                                      9.6403865538663103e-01
8                                      9.6979576448957383e-01
9                                      9.6982496441005450e-01
10                                     9.6512132235915404e-01
11                                     3.7534153458354922e+00
12                                     3.3526460417268744e+00
13                                     9.2980826735809230e-01
14                                     9.2980065323412009e-01
15                                     9.7059778143537212e-01
16                                     9.7056263217374084e-01
17                                     6.9707180218621545e-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 340
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671593363016050e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 340
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671593363016050e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8909445979606531e+01
   &eCorr [&Type "Double"]      -3.8547312463208354e+00
   &eXC [&Type "Double"]      -9.2764177225927369e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 340
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029423699999999e-01
   &NPoints [&Type "Integer"] 1705
   &SurfaceArea [&Type "Double"]       6.3646043697300001e+02
$End
$SCF_Timings
   &GeometryIndex 340
   &TOTAL [&Type "Double"]       5.8999870000000003e+00
   &PREP [&Type "Double"]       1.5877699999999999e+00
   &FOCK [&Type "Double"]       4.7533519999999996e+00
   &DENS [&Type "Double"]       4.6202000000000076e-02
   &ETOT [&Type "Double"]       3.0156999999999101e-02
   &POP [&Type "Double"]       9.1759400000000024e-01
   &TRAFO [&Type "Double"]       4.1377999999999915e-02
   &DIIS [&Type "Double"]       5.1240999999999648e-02
   &SOSCF [&Type "Double"]       1.6842300000000066e-01
   &XC [&Type "Double"]       7.8652700000000175e-01
   &FOCKSTART [&Type "Double"]       1.9651999999999781e-02
   &SOLV [&Type "Double"]       4.4759899999999853e-01
   &SOLV_INIT [&Type "Double"]       1.1729400000000001e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       4.8320999999996062e-02
   &INT_DENS [&Type "Double"]       5.2616999999998360e-02
   &INT_DENSIO [&Type "Double"]       9.6863764999999989e+02
   &INT_FUNC [&Type "Double"]       4.4070000000013820e-03
   &INT_POT [&Type "Double"]       5.6010000000001892e-02
   &INT_POTIO [&Type "Double"]       1.8929999999981462e-03
   &INT_SUM [&Type "Double"]       6.0099999999962961e-04
   &SPLITRIJ [&Type "Double"]       3.0584500000000037e-01
   &COSX [&Type "Double"]       3.7247140000000014e+00
$End
$VdW_Correction
   &GeometryIndex 340
   &vdW [&Type "Double"]      -3.3548654942780316e-02
$End
$Single_Point_Data
   &GeometryIndex 340
   &FinalEnergy [&Type "Double"]      -1.9671928849565477e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 340
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7235264431322879e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7377141067646392e+01
1                                      1.5461345639323385e+01
2                                     -8.4267132381137055e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4181275938132544e+01
1                                     -1.3556120637858152e+01
2                                      9.8831795252149757e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1958651295138480e+00
1                                      1.9052250014652330e+00
2                                      1.4564662871012701e-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 341
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.633417633262    4.158392764821    3.862686512658
              C     -3.338816155559    5.136816166745    3.038110973159
              C     -1.099383810701    3.794755885092    3.409665842053
              C     -1.195098588079    1.450288516641    4.613591091988
              C     -3.486902991118    0.467526468524    5.440065810933
              C     -5.710077514831    1.822257475518    5.067718910816
              H     -7.360319189531    5.211433297777    3.555433430489
              H     -7.496731671608    1.054410455067    5.702739641948
              H     -3.284968531754    6.950750739950    2.087646980634
              H      0.532550295751    0.384990258468    4.891819292012
              H     -3.540463990556   -1.357750171715    6.362574664226
              C      1.390522664502    4.894209469987    2.594788939465
              N      2.590452835065    6.440987655113    4.641957882424
              H      2.813536731631    5.339335388512    6.204147007636
              H      1.369483006979    7.833298612348    5.166335464199
              H      1.152758240429    6.122960971868    0.962169722783
              H      2.693126856725    3.440238197005    2.105318932823
              Cu     5.835643407476    7.973920446290    3.828217538075
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 341
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2718760046612321e-01
1                                     -2.0781765478182557e-01
2                                      1.5164732545455717e-01
3                                     -2.0911381841519106e-01
4                                     -1.2671773964168320e-01
5                                     -1.3511195787363306e-01
6                                      1.4244097691253721e-01
7                                      1.4453576577611627e-01
8                                      1.3662778309557577e-01
9                                      1.3674599921790231e-01
10                                     1.4242092351980040e-01
11                                    -1.3035137785158124e-01
12                                    -4.2277845527498581e-01
13                                     2.7548242957530555e-01
14                                     2.7555246263488242e-01
15                                     1.4935204996275508e-01
16                                     1.5070305018933317e-01
17                                     6.5356983796681689e-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 341
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3496435490271264e-01
1                                     -1.1140369263552241e-01
2                                     -1.6224543004313485e-01
3                                     -1.1135435939921745e-01
4                                     -1.3496511887926044e-01
5                                     -1.3408569417250593e-01
6                                      1.5058199748276235e-01
7                                      1.5049532804017174e-01
8                                      1.5270490874138254e-01
9                                      1.5279214286346443e-01
10                                     1.5059705168905935e-01
11                                    -2.1817885548863636e-01
12                                    -1.4177783961171642e-02
13                                     1.9768282374605994e-01
14                                     1.9777630653796263e-01
15                                     1.5152985561014420e-01
16                                     1.4560579765772896e-01
17                                     5.7160907711398679e-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 341
   &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                                      1.4081457239407094e+00
1                                      1.3866494151629698e+00
2                                      9.7329676897320727e-01
3                                      1.3388530498295153e+00
4                                      9.7699046407147616e-01
5                                      1.3384258473401160e+00
6                                      9.0390559552268035e-01
7                                      1.4081727527002630e+00
8                                      9.7721210196010178e-01
9                                      1.3860257135841609e+00
10                                     9.7334716222490358e-01
11                                     9.6773778708920299e-01
12                                     8.5414121631232753e-01
13                                     9.7874812037230108e-01
14                                     9.8156157418899559e-01
15                                     9.0988124850635144e-01
16                                     9.1013863758660074e-01
17                                     6.4649566675093517e-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                                      6.1271876004661214e+00
1                                      6.2078176547818238e+00
2                                      5.8483526745454428e+00
3                                      6.2091138184151937e+00
4                                      6.1267177396416788e+00
5                                      6.1351119578736304e+00
6                                      8.5755902308746301e-01
7                                      8.5546423422388385e-01
8                                      8.6337221690442389e-01
9                                      8.6325400078209791e-01
10                                     8.5757907648019982e-01
11                                     6.1303513778515848e+00
12                                     7.4227784552749831e+00
13                                     7.2451757042469478e-01
14                                     7.2444753736511736e-01
15                                     8.5064795003724492e-01
16                                     8.4929694981066706e-01
17                                     2.8346430162033162e+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                                     -1.2718760046612143e-01
1                                     -2.0781765478182379e-01
2                                      1.5164732545455717e-01
3                                     -2.0911381841519372e-01
4                                     -1.2671773964167876e-01
5                                     -1.3511195787363039e-01
6                                      1.4244097691253699e-01
7                                      1.4453576577611615e-01
8                                      1.3662778309557611e-01
9                                      1.3674599921790209e-01
10                                     1.4242092351980018e-01
11                                    -1.3035137785158479e-01
12                                    -4.2277845527498314e-01
13                                     2.7548242957530522e-01
14                                     2.7555246263488264e-01
15                                     1.4935204996275508e-01
16                                     1.5070305018933294e-01
17                                     6.5356983796683821e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8700577931464526e+00
1                                      3.9157818714413537e+00
2                                      3.5852990396928996e+00
3                                      3.9149825514606817e+00
4                                      3.8694575102815847e+00
5                                      3.8812067796379708e+00
6                                      9.6516702157633538e-01
7                                      9.6404652788394474e-01
8                                      9.6979610484355205e-01
9                                      9.6967628569456732e-01
10                                     9.6511726466436343e-01
11                                     3.7537441046396625e+00
12                                     3.3521713023913957e+00
13                                     9.2989617374774403e-01
14                                     9.2981549955156795e-01
15                                     9.7070355358103344e-01
16                                     9.7170941418069190e-01
17                                     6.9733745440689177e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8700577931461160e+00
1                                      3.9157818714412818e+00
2                                      3.5852990396927389e+00
3                                      3.9149825514607057e+00
4                                      3.8694575102815456e+00
5                                      3.8812067796377363e+00
6                                      9.6516702157626266e-01
7                                      9.6404652788391243e-01
8                                      9.6979610484358869e-01
9                                      9.6967628569456465e-01
10                                     9.6511726466434200e-01
11                                     3.7537441046394262e+00
12                                     3.3521713023914650e+00
13                                     9.2989617374774869e-01
14                                     9.2981549955157905e-01
15                                     9.7070355358099514e-01
16                                     9.7170941418065726e-01
17                                     6.9733745440686334e-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"
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.629550618687    4.162774714774    3.870119288050
              C     -3.334080445578    5.138505081612    3.045207971808
              C     -1.097079994831    3.790778259633    3.410187542550
              C     -1.196156496458    1.443099856069    4.607449043580
              C     -3.489152616417    0.462479052569    5.433749913042
              C     -5.709736844391    1.823049297526    5.068285289026
              H     -7.354617456759    5.220371438710    3.568299115710
              H     -7.497253927858    1.057247715659    5.703358567290
              H     -3.277688443218    6.954910097702    2.099488191232
              H      0.529591456661    0.373676597525    4.881655733094
              H     -3.545419081887   -1.365308772324    6.351127311302
              C      1.396446035074    4.884815041314    2.595295569327
              N      2.584270255053    6.450017214279    4.638135552023
              H      2.801880471988    5.359664291227    6.209087327396
              H      1.358772524353    7.843742021275    5.146868348107
              H      1.158190544177    6.106871404658    0.957205507351
              H      2.703196459315    3.429565072264    2.120909768550
              Cu     5.830282141025    7.982564213541    3.828558598883
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 344
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2714599979427632e-01
1                                     -2.0832660191723029e-01
2                                      1.5174603999000169e-01
3                                     -2.0880418656026833e-01
4                                     -1.2681914471981059e-01
5                                     -1.3508638270895545e-01
6                                      1.4246002192253759e-01
7                                      1.4453459004445468e-01
8                                      1.3668071086656930e-01
9                                      1.3667640203923925e-01
10                                     1.4241164491882419e-01
11                                    -1.2991547818838889e-01
12                                    -4.2292460708601531e-01
13                                     2.7545480571688574e-01
14                                     2.7558083600718453e-01
15                                     1.4924332695040277e-01
16                                     1.5086056455651831e-01
17                                     6.5337345796247348e-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 344
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3494909452416248e-01
1                                     -1.1154713643580649e-01
2                                     -1.6221093054642211e-01
3                                     -1.1136817287350453e-01
4                                     -1.3497254559248351e-01
5                                     -1.3409736830775731e-01
6                                      1.5058941872466891e-01
7                                      1.5049297426812958e-01
8                                      1.5271688164231068e-01
9                                      1.5278914384525211e-01
10                                     1.5058966461231105e-01
11                                    -2.1732595003761723e-01
12                                    -1.4452453830215539e-02
13                                     1.9764744027645831e-01
14                                     1.9761582340365125e-01
15                                     1.5157897296703648e-01
16                                     1.4549468633122220e-01
17                                     5.7140864607706021e-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 344
   &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                                      1.4084927221055521e+00
1                                      1.3862624553816087e+00
2                                      9.7329352373466249e-01
3                                      1.3382252496316411e+00
4                                      9.7700048127622441e-01
5                                      1.3393312608027206e+00
6                                      9.0374616213958792e-01
7                                      1.4077362565822304e+00
8                                      9.7717635065767305e-01
9                                      1.3864423750076971e+00
10                                     9.7334571447529661e-01
11                                     9.6773081183312082e-01
12                                     8.5421133087038881e-01
13                                     9.7877533085605584e-01
14                                     9.8135346798798495e-01
15                                     9.0987156226751342e-01
16                                     9.1019020644886717e-01
17                                     6.4677796891938377e-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                                      6.1271459997942745e+00
1                                      6.2083266019172303e+00
2                                      5.8482539600100072e+00
3                                      6.2088041865602683e+00
4                                      6.1268191447198133e+00
5                                      6.1350863827089581e+00
6                                      8.5753997807746241e-01
7                                      8.5546540995554599e-01
8                                      8.6331928913343070e-01
9                                      8.6332359796076075e-01
10                                     8.5758835508117603e-01
11                                     6.1299154781883907e+00
12                                     7.4229246070860215e+00
13                                     7.2454519428311404e-01
14                                     7.2441916399281525e-01
15                                     8.5075667304959701e-01
16                                     8.4913943544348092e-01
17                                     2.8346626542037512e+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                                     -1.2714599979427454e-01
1                                     -2.0832660191723029e-01
2                                      1.5174603998999281e-01
3                                     -2.0880418656026833e-01
4                                     -1.2681914471981326e-01
5                                     -1.3508638270895812e-01
6                                      1.4246002192253759e-01
7                                      1.4453459004445401e-01
8                                      1.3668071086656930e-01
9                                      1.3667640203923925e-01
10                                     1.4241164491882397e-01
11                                    -1.2991547818839067e-01
12                                    -4.2292460708602153e-01
13                                     2.7545480571688596e-01
14                                     2.7558083600718475e-01
15                                     1.4924332695040299e-01
16                                     1.5086056455651908e-01
17                                     6.5337345796248769e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8700324265068566e+00
1                                      3.9153434196528911e+00
2                                      3.5854153115509284e+00
3                                      3.9155947341850945e+00
4                                      3.8695343722617110e+00
5                                      3.8811954963967032e+00
6                                      9.6516375650902009e-01
7                                      9.6404327177825400e-01
8                                      9.6981727826443931e-01
9                                      9.6967062462928988e-01
10                                     9.6512101222276048e-01
11                                     3.7536708027496672e+00
12                                     3.3525917945069175e+00
13                                     9.2989257197083053e-01
14                                     9.2990022681989060e-01
15                                     9.7064973532084786e-01
16                                     9.7186512904858391e-01
17                                     6.9771946693499132e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8700324265068442e+00
1                                      3.9153434196527952e+00
2                                      3.5854153115508538e+00
3                                      3.9155947341850528e+00
4                                      3.8695343722614544e+00
5                                      3.8811954963967992e+00
6                                      9.6516375650897701e-01
7                                      9.6404327177828342e-01
8                                      9.6981727826442954e-01
9                                      9.6967062462931464e-01
10                                     9.6512101222268176e-01
11                                     3.7536708027496788e+00
12                                     3.3525917945070063e+00
13                                     9.2989257197083819e-01
14                                     9.2990022681989348e-01
15                                     9.7064973532085275e-01
16                                     9.7186512904859224e-01
17                                     6.9771946693507658e-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 344
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671589797924635e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 344
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671589797924635e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8914633417906089e+01
   &eCorr [&Type "Double"]      -3.8550067963948398e+00
   &eXC [&Type "Double"]      -9.2769640214300935e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 344
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0029341600000000e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3593296208899994e+02
$End
$SCF_Timings
   &GeometryIndex 344
   &TOTAL [&Type "Double"]       6.2358470000000006e+00
   &PREP [&Type "Double"]       2.3439909999999999e+00
   &FOCK [&Type "Double"]       4.8996720000000007e+00
   &DENS [&Type "Double"]       5.2096999999999838e-02
   &ETOT [&Type "Double"]       1.6731799999999897e-01
   &POP [&Type "Double"]       1.2370739999999998e+00
   &TRAFO [&Type "Double"]       4.1271999999999309e-02
   &DIIS [&Type "Double"]       5.5470000000000130e-02
   &SOSCF [&Type "Double"]       1.9573600000000013e-01
   &XC [&Type "Double"]       8.4414300000000120e-01
   &FOCKSTART [&Type "Double"]       2.3840000000001194e-02
   &SOLV [&Type "Double"]       5.5047800000000002e-01
   &SOLV_INIT [&Type "Double"]       1.2981500000000024e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       7.6080999999992738e-02
   &INT_DENS [&Type "Double"]       7.1594000000005931e-02
   &INT_DENSIO [&Type "Double"]       1.1621749149999998e+03
   &INT_FUNC [&Type "Double"]       6.8450000000064293e-03
   &INT_POT [&Type "Double"]       8.1252999999996245e-02
   &INT_POTIO [&Type "Double"]       2.2440000000023552e-03
   &INT_SUM [&Type "Double"]       7.6199999999992940e-04
   &SPLITRIJ [&Type "Double"]       3.1978099999999987e-01
   &COSX [&Type "Double"]       3.6658449999999978e+00
$End
$VdW_Correction
   &GeometryIndex 344
   &vdW [&Type "Double"]      -3.3559523500733414e-02
$End
$Single_Point_Data
   &GeometryIndex 344
   &FinalEnergy [&Type "Double"]      -1.9671925393159643e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 344
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7231951024325287e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7374507488880475e+01
1                                      1.5472122082710342e+01
2                                     -8.5112721513021217e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4180159320546128e+01
1                                     -1.3564752224039811e+01
2                                      9.9347106807697338e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1943481683343471e+00
1                                      1.9073698586705312e+00
2                                      1.4234385294676122e-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 345
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.628116354672    4.162171880636    3.869104648441
              C     -3.332336812677    5.137117059571    3.044125464744
              C     -1.095682325627    3.788995218467    3.409766834381
              C     -1.195420462682    1.441718586502    4.607761406658
              C     -3.488727213756    0.461882846247    5.434131952206
              C     -5.708962495522    1.822844209658    5.068003186434
              H     -7.352910087023    5.220066774769    3.566768334990
              H     -7.496721088852    1.057651754360    5.703131209696
              H     -3.275430863793    6.953209706920    2.097836376340
              H      0.530054585997    0.371988257465    4.882488054141
              H     -3.545507246620   -1.365601614220    6.352082276268
              C      1.398179024520    4.882204778279    2.594790332899
              N      2.586145912125    6.447782766766    4.637259414624
              H      2.803342227425    5.357877673247    6.208579349908
              H      1.360912862964    7.841948407025    5.145422100759
              H      1.160374549753    6.103796762631    0.956288233522
              H      2.680107098462    3.453835059926    2.129911352712
              Cu     5.832592651538    7.979332469762    3.827538109597
$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
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2711848078645893e-01
1                                     -2.0810238614536569e-01
2                                      1.5055139131245099e-01
3                                     -2.0880476495829114e-01
4                                     -1.2677905186068195e-01
5                                     -1.3515936495512904e-01
6                                      1.4243183183705810e-01
7                                      1.4452342838721721e-01
8                                      1.3662709444992305e-01
9                                      1.3670895395268556e-01
10                                     1.4240464583434820e-01
11                                    -1.2788845760067691e-01
12                                    -4.2353649300872309e-01
13                                     2.7534621697916939e-01
14                                     2.7556688817077735e-01
15                                     1.4868115002284976e-01
16                                     1.5132845457240052e-01
17                                     6.5321894379646750e-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                                     -1.3498575874171870e-01
1                                     -1.1153539598039597e-01
2                                     -1.6096322475725877e-01
3                                     -1.1127993895676092e-01
4                                     -1.3500052539955654e-01
5                                     -1.3414625979831740e-01
6                                      1.5057339716310159e-01
7                                      1.5048574486209265e-01
8                                      1.5269451117207877e-01
9                                      1.5282676405053708e-01
10                                     1.5058295013932543e-01
11                                    -2.1500130750259139e-01
12                                    -1.3746708819160069e-02
13                                     1.9765178004508543e-01
14                                     1.9765662743218060e-01
15                                     1.5210436513503278e-01
16                                     1.4042545226001346e-01
17                                     5.7165752769628853e-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"] 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                                      1.4085630232468913e+00
1                                      1.3861960206439565e+00
2                                      9.7333674868298081e-01
3                                      1.3379317797951562e+00
4                                      9.7707704302997556e-01
5                                      1.3397618822036841e+00
6                                      9.0411894210099075e-01
7                                      1.4074618203289451e+00
8                                      9.7727263476564286e-01
9                                      1.3865567406647969e+00
10                                     9.7334731928473928e-01
11                                     9.6772856765401571e-01
12                                     8.5293921066775258e-01
13                                     9.7867563720461481e-01
14                                     9.8380688333958366e-01
15                                     9.0993220134561592e-01
16                                     9.1043039162006889e-01
17                                     6.4714627226651100e-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                                      6.1271184807864589e+00
1                                      6.2081023861453613e+00
2                                      5.8494486086875499e+00
3                                      6.2088047649582885e+00
4                                      6.1267790518606793e+00
5                                      6.1351593649551273e+00
6                                      8.5756816816294190e-01
7                                      8.5547657161278257e-01
8                                      8.6337290555007640e-01
9                                      8.6329104604731433e-01
10                                     8.5759535416565158e-01
11                                     6.1278884576006725e+00
12                                     7.4235364930087204e+00
13                                     7.2465378302083105e-01
14                                     7.2443311182922243e-01
15                                     8.5131884997715013e-01
16                                     8.4867154542759948e-01
17                                     2.8346781056203522e+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                                     -1.2711848078645893e-01
1                                     -2.0810238614536125e-01
2                                      1.5055139131245010e-01
3                                     -2.0880476495828848e-01
4                                     -1.2677905186067928e-01
5                                     -1.3515936495512726e-01
6                                      1.4243183183705810e-01
7                                      1.4452342838721743e-01
8                                      1.3662709444992360e-01
9                                      1.3670895395268567e-01
10                                     1.4240464583434842e-01
11                                    -1.2788845760067247e-01
12                                    -4.2353649300872043e-01
13                                     2.7534621697916895e-01
14                                     2.7556688817077757e-01
15                                     1.4868115002284987e-01
16                                     1.5132845457240052e-01
17                                     6.5321894379647816e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699803451148842e+00
1                                      3.9145125728650481e+00
2                                      3.5860794123296671e+00
3                                      3.9148397650868967e+00
4                                      3.8693275367027695e+00
5                                      3.8812386702013857e+00
6                                      9.6516791057643792e-01
7                                      9.6404608936831593e-01
8                                      9.6980842160013458e-01
9                                      9.6951102242678933e-01
10                                     9.6511700101552378e-01
11                                     3.7539813690897512e+00
12                                     3.3520709497539762e+00
13                                     9.2997938296467964e-01
14                                     9.2991684485103887e-01
15                                     9.7075205633481765e-01
16                                     9.7312735953559593e-01
17                                     6.9795600016900750e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699803451149677e+00
1                                      3.9145125728652257e+00
2                                      3.5860794123297977e+00
3                                      3.9148397650869482e+00
4                                      3.8693275367024391e+00
5                                      3.8812386702013519e+00
6                                      9.6516791057648099e-01
7                                      9.6404608936833569e-01
8                                      9.6980842160016001e-01
9                                      9.6951102242680431e-01
10                                     9.6511700101545650e-01
11                                     3.7539813690897770e+00
12                                     3.3520709497538803e+00
13                                     9.2997938296467053e-01
14                                     9.2991684485101900e-01
15                                     9.7075205633481820e-01
16                                     9.7312735953559226e-01
17                                     6.9795600016897907e-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 345
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671581432361422e+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"]      -1.9671581432361422e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8920253921665818e+01
   &eCorr [&Type "Double"]      -3.8553179178184940e+00
   &eXC [&Type "Double"]      -9.2775571839484314e+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"]      -1.0031115700000000e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3545438246100002e+02
$End
$SCF_Timings
   &GeometryIndex 345
   &TOTAL [&Type "Double"]       7.2413289999999995e+00
   &PREP [&Type "Double"]       1.5180750000000001e+00
   &FOCK [&Type "Double"]       5.7754270000000014e+00
   &DENS [&Type "Double"]       8.3861999999999881e-02
   &ETOT [&Type "Double"]       4.6733000000001024e-02
   &POP [&Type "Double"]       9.3854699999999980e-01
   &TRAFO [&Type "Double"]       1.0490299999999975e-01
   &DIIS [&Type "Double"]       2.9015000000000013e-01
   &SOSCF [&Type "Double"]       1.2857599999999980e-01
   &XC [&Type "Double"]       1.1589659999999986e+00
   &FOCKSTART [&Type "Double"]       2.4702999999999919e-02
   &SOLV [&Type "Double"]       6.2746899999999961e-01
   &SOLV_INIT [&Type "Double"]       1.0269700000000004e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       6.8415999999996924e-02
   &INT_DENS [&Type "Double"]       6.9009000000003873e-02
   &INT_DENSIO [&Type "Double"]       1.4686503419999995e+03
   &INT_FUNC [&Type "Double"]       6.3110000000090594e-03
   &INT_POT [&Type "Double"]       6.8266000000005267e-02
   &INT_POTIO [&Type "Double"]       3.8479999999956327e-03
   &INT_SUM [&Type "Double"]       1.4629999999988819e-03
   &SPLITRIJ [&Type "Double"]       4.2070000000000007e-01
   &COSX [&Type "Double"]       4.0374710000000000e+00
$End
$VdW_Correction
   &GeometryIndex 345
   &vdW [&Type "Double"]      -3.3569941157111316e-02
$End
$Single_Point_Data
   &GeometryIndex 345
   &FinalEnergy [&Type "Double"]      -1.9671917131772993e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 345
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.4511744059107509e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -7.8581516362137495e-06
1                                     -2.3554525815875838e-05
2                                      1.7913097966758948e-05
3                                      4.7558135186756491e-05
4                                      3.0543101985903008e-05
5                                     -6.0813771661880392e-05
6                                      2.3023453128080259e-04
7                                     -1.6235184671129619e-04
8                                     -2.0052092866239198e-05
9                                     -6.1459670948154304e-05
10                                    -2.5687611633466462e-05
11                                     5.4232557145444924e-05
12                                     2.8523260034871834e-05
13                                     1.0263284640405098e-05
14                                    -3.2181624169057798e-06
15                                    -1.7718384884647816e-05
16                                     2.0029238566653202e-05
17                                    -1.7841167668442763e-05
18                                     6.8504276292486658e-06
19                                     5.6614141370795682e-06
20                                    -4.7970634560632748e-06
21                                    -2.0598147820714038e-06
22                                    -4.9643866124671128e-06
23                                    -1.3879753520674060e-05
24                                     4.1044715147539720e-06
25                                     7.7890198401157321e-06
26                                     5.3482391325807249e-06
27                                    -7.1086753645089738e-06
28                                     9.8481115400713597e-06
29                                    -2.6983498031408901e-05
30                                    -4.0617772340288533e-06
31                                    -5.8971199436942874e-06
32                                    -1.4720421759679340e-05
33                                     2.0241690048378353e-02
34                                    -2.2509074860609334e-02
35                                    -7.1957723833923808e-03
36                                     2.1853847850870521e-05
37                                    -2.8804047660231440e-04
38                                    -1.1732334543476436e-04
39                                     1.4090863980180445e-05
40                                     7.4450014525220159e-06
41                                     2.7041059477469066e-06
42                                    -5.8228285451950230e-05
43                                     1.3920232215275114e-05
44                                    -1.6241693729714146e-06
45                                     1.6692193767889161e-04
46                                    -1.5381260360083492e-04
47                                    -2.3981811051248039e-05
48                                    -2.0659762946793749e-02
49                                     2.3044824409695346e-02
50                                     7.4152950827974171e-03
51                                     5.6430420230850226e-05
52                                     2.3059487391361181e-05
53                                     5.5146695705835772e-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 346
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.627445705577    4.163028384297    3.870631538205
              C     -3.331441060597    5.137542831502    3.045828712741
              C     -1.095220513370    3.788282640196    3.410159100641
              C     -1.195691395375    1.440273651106    4.606599036863
              C     -3.489280756085    0.460766561053    5.432679745800
              C     -5.708995483421    1.822920056503    5.068005969916
              H     -7.351886909206    5.221829105895    3.569395826583
              H     -7.496923902123    1.058108154234    5.703111383685
              H     -3.274012118811    6.954153942396    2.100580743109
              H      0.529417134615    0.369683463962    4.880552371859
              H     -3.546614019130   -1.367261923526    6.349506126778
              C      1.399602963448    4.880031303483    2.594882060614
              N      2.585009874591    6.449837907069    4.636418472975
              H      2.801031632034    5.362441909495    6.209664124384
              H      1.358953805176    7.844326779521    5.141278046484
              H      1.161458934133    6.100345886559    0.955166904065
              H      2.682265745387    3.451341074646    2.133024373507
              Cu     5.831665735872    7.981170869618    3.827504100114
$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                                     -1.2707585291972112e-01
1                                     -2.0820912673715952e-01
2                                      1.5050811698333977e-01
3                                     -2.0869259958323383e-01
4                                     -1.2681065896199151e-01
5                                     -1.3515343399142665e-01
6                                      1.4243898199009231e-01
7                                      1.4451603496442833e-01
8                                      1.3663717828198529e-01
9                                      1.3669872750979728e-01
10                                     1.4239631619174653e-01
11                                    -1.2774945760840861e-01
12                                    -4.2355851743863404e-01
13                                     2.7533691568358631e-01
14                                     2.7557280949169294e-01
15                                     1.4864630892562647e-01
16                                     1.5136296164192697e-01
17                                     6.5313529557575833e-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                                     -1.3497845984312118e-01
1                                     -1.1157004442462437e-01
2                                     -1.6097103481673791e-01
3                                     -1.1129997026294358e-01
4                                     -1.3499545749163477e-01
5                                     -1.3413897857030399e-01
6                                      1.5057614974966327e-01
7                                      1.5048374861509395e-01
8                                      1.5268991605882354e-01
9                                      1.5283112686048150e-01
10                                     1.5057949663199877e-01
11                                    -2.1470346908781757e-01
12                                    -1.3826564917787998e-02
13                                     1.9763943068113088e-01
14                                     1.9760120739271636e-01
15                                     1.5212198079247485e-01
16                                     1.4037947024878550e-01
17                                     5.7158145238321367e-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"] 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                                      1.4087009748241148e+00
1                                      1.3861005229157441e+00
2                                      9.7332676326050482e-01
3                                      1.3377766898953352e+00
4                                      9.7708360572283981e-01
5                                      1.3399988875979820e+00
6                                      9.0402156419087132e-01
7                                      1.4074143937142882e+00
8                                      9.7725819869017583e-01
9                                      1.3866208277228769e+00
10                                     9.7334463533340743e-01
11                                     9.6773750977303252e-01
12                                     8.5298320395176597e-01
13                                     9.7868679146928206e-01
14                                     9.8375531616132217e-01
15                                     9.0993614594467109e-01
16                                     9.1044502160909491e-01
17                                     6.4724123176937542e-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                                      6.1270758529197273e+00
1                                      6.2082091267371613e+00
2                                      5.8494918830166629e+00
3                                      6.2086925995832312e+00
4                                      6.1268106589619906e+00
5                                      6.1351534339914284e+00
6                                      8.5756101800990803e-01
7                                      8.5548396503557189e-01
8                                      8.6336282171801471e-01
9                                      8.6330127249020316e-01
10                                     8.5760368380825380e-01
11                                     6.1277494576084059e+00
12                                     7.4235585174386349e+00
13                                     7.2466308431641324e-01
14                                     7.2442719050830684e-01
15                                     8.5135369107437309e-01
16                                     8.4863703835807336e-01
17                                     2.8346864704424249e+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                                     -1.2707585291972734e-01
1                                     -2.0820912673716130e-01
2                                      1.5050811698333710e-01
3                                     -2.0869259958323116e-01
4                                     -1.2681065896199062e-01
5                                     -1.3515343399142843e-01
6                                      1.4243898199009197e-01
7                                      1.4451603496442811e-01
8                                      1.3663717828198529e-01
9                                      1.3669872750979684e-01
10                                     1.4239631619174620e-01
11                                    -1.2774945760840595e-01
12                                    -4.2355851743863493e-01
13                                     2.7533691568358676e-01
14                                     2.7557280949169316e-01
15                                     1.4864630892562691e-01
16                                     1.5136296164192664e-01
17                                     6.5313529557575123e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8700330533814835e+00
1                                      3.9144351954283412e+00
2                                      3.5861320801436847e+00
3                                      3.9150091338080912e+00
4                                      3.8693761024977427e+00
5                                      3.8811889388656606e+00
6                                      9.6516492040128254e-01
7                                      9.6404836497682533e-01
8                                      9.6981025246406694e-01
9                                      9.6950208925829795e-01
10                                     9.6511850654969711e-01
11                                     3.7539460747225579e+00
12                                     3.3522266030057271e+00
13                                     9.2998276212633435e-01
14                                     9.2993925298802549e-01
15                                     9.7074032856631765e-01
16                                     9.7316104126292702e-01
17                                     6.9807781701211979e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8700330533816398e+00
1                                      3.9144351954285916e+00
2                                      3.5861320801438614e+00
3                                      3.9150091338082573e+00
4                                      3.8693761024978626e+00
5                                      3.8811889388658400e+00
6                                      9.6516492040131152e-01
7                                      9.6404836497686963e-01
8                                      9.6981025246406605e-01
9                                      9.6950208925830628e-01
10                                     9.6511850654966813e-01
11                                     3.7539460747225881e+00
12                                     3.3522266030057501e+00
13                                     9.2998276212634334e-01
14                                     9.2993925298801838e-01
15                                     9.7074032856633086e-01
16                                     9.7316104126291281e-01
17                                     6.9807781701216953e-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 346
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671580871308288e+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"]      -1.9671580871308288e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8920212248011410e+01
   &eCorr [&Type "Double"]      -3.8553058120925083e+00
   &eXC [&Type "Double"]      -9.2775518060103920e+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"]      -1.0030423300000001e-01
   &NPoints [&Type "Integer"] 1707
   &SurfaceArea [&Type "Double"]       6.3544581662600001e+02
$End
$SCF_Timings
   &GeometryIndex 346
   &TOTAL [&Type "Double"]       1.1469807000000001e+01
   &PREP [&Type "Double"]       1.5859159999999999e+00
   &FOCK [&Type "Double"]       1.0205441000000000e+01
   &DENS [&Type "Double"]       7.2223000000001036e-02
   &ETOT [&Type "Double"]       4.6618000000001381e-02
   &POP [&Type "Double"]       1.7057149999999996e+00
   &TRAFO [&Type "Double"]       4.4204000000000576e-02
   &DIIS [&Type "Double"]       5.3933999999999926e-02
   &SOSCF [&Type "Double"]       2.8599000000000130e-01
   &XC [&Type "Double"]       3.9657089999999986e+00
   &FOCKSTART [&Type "Double"]       2.3632999999998461e-02
   &SOLV [&Type "Double"]       7.0829000000000031e-01
   &SOLV_INIT [&Type "Double"]       1.2275299999999989e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999993913775e-06
   &INT_BF [&Type "Double"]       9.2697000000008245e-02
   &INT_DENS [&Type "Double"]       8.7416000000004601e-02
   &INT_DENSIO [&Type "Double"]       2.5479664599999996e+03
   &INT_FUNC [&Type "Double"]       8.2130000000022463e-03
   &INT_POT [&Type "Double"]       9.4621999999999318e-02
   &INT_POTIO [&Type "Double"]       3.3340000000081638e-03
   &INT_SUM [&Type "Double"]       6.3800000000124868e-04
   &SPLITRIJ [&Type "Double"]       4.4507899999999956e-01
   &COSX [&Type "Double"]       5.4174910000000018e+00
$End
$VdW_Correction
   &GeometryIndex 346
   &vdW [&Type "Double"]      -3.3569314426582876e-02
$End
$Single_Point_Data
   &GeometryIndex 346
   &FinalEnergy [&Type "Double"]      -1.9671916564452554e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 346
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7241543747278505e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7388914835540621e+01
1                                      1.5457607352984908e+01
2                                     -8.5937923481845968e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4192568574515086e+01
1                                     -1.3551551324682388e+01
2                                      9.9954629016416519e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1963462610255355e+00
1                                      1.9060560283025207e+00
2                                      1.4016705534570550e-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 347
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.626010759873    4.162424715234    3.869617235788
              C     -3.329696266221    5.136153574616    3.044748755007
              C     -1.093822375617    3.786498221381    3.409743442152
              C     -1.194956070073    1.438891263384    4.606916703335
              C     -3.488856554744    0.460169614565    5.433064905251
              C     -5.708221645151    1.822714394344    5.067724492656
              H     -7.350178308860    5.221523734894    3.567863447686
              H     -7.496391944240    1.058511964727    5.702882916713
              H     -3.271752444948    6.952452072092    2.098931275531
              H      0.529879002233    0.367993981421    4.881391920950
              H     -3.546704294730   -1.367555283786    6.350464423784
              C      1.401336709474    4.877418918480    2.594384653739
              N      2.586885883581    6.447601714499    4.635549194767
              H      2.802492767163    5.360654873186    6.209162260190
              H      1.361094761523    7.842530498237    5.139837102225
              H      1.163644941811    6.097268335730    0.954257625623
              H      2.659173509893    3.475632945143    2.141954881426
              Cu     5.833977050339    7.977937059866    3.826493401500
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 347
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2697858959901609e-01
1                                     -2.0807689977150989e-01
2                                      1.4938984207133110e-01
3                                     -2.0876085847478087e-01
4                                     -1.2669519395889495e-01
5                                     -1.3524478274074347e-01
6                                      1.4240585360312941e-01
7                                      1.4449778733787366e-01
8                                      1.3657337811251380e-01
9                                      1.3672329798481186e-01
10                                     1.4238263148662533e-01
11                                    -1.2577609913117627e-01
12                                    -4.2418758885684493e-01
13                                     2.7523404197868429e-01
14                                     2.7556382423336867e-01
15                                     1.4808603492062500e-01
16                                     1.5188917248797096e-01
17                                     6.5297414831615797e-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 347
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3499395853723506e-01
1                                     -1.1153194366822738e-01
2                                     -1.5971547296454780e-01
3                                     -1.1120299148393009e-01
4                                     -1.3501689997480071e-01
5                                     -1.3417089097093449e-01
6                                      1.5055740590372668e-01
7                                      1.5047436051045693e-01
8                                      1.5266448736994787e-01
9                                      1.5286760317137316e-01
10                                     1.5057150520139118e-01
11                                    -2.1208838210843695e-01
12                                    -1.3080412014945253e-02
13                                     1.9764917978374441e-01
14                                     1.9764815530483992e-01
15                                     1.5268181798295344e-01
16                                     1.3486421115732927e-01
17                                     5.7182222533747762e-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 347
   &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                                      1.4087385199778018e+00
1                                      1.3860235323838994e+00
2                                      9.7337093404965802e-01
3                                      1.3375651978262493e+00
4                                      9.7717689694948817e-01
5                                      1.3404365137747352e+00
6                                      9.0431112463983021e-01
7                                      1.4071023101213618e+00
8                                      9.7737194121210802e-01
9                                      1.3867245218543711e+00
10                                     9.7335327097271962e-01
11                                     9.6774236334872066e-01
12                                     8.5165751575230253e-01
13                                     9.7859444677273788e-01
14                                     9.8630495579604816e-01
15                                     9.0998929498386438e-01
16                                     9.1068051960935303e-01
17                                     6.4760400409508878e-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                                      6.1269785895990125e+00
1                                      6.2080768997715063e+00
2                                      5.8506101579286725e+00
3                                      6.2087608584747862e+00
4                                      6.1266951939588967e+00
5                                      6.1352447827407470e+00
6                                      8.5759414639687037e-01
7                                      8.5550221266212589e-01
8                                      8.6342662188748576e-01
9                                      8.6327670201518725e-01
10                                     8.5761736851337500e-01
11                                     6.1257760991311736e+00
12                                     7.4241875888568458e+00
13                                     7.2476595802131594e-01
14                                     7.2443617576663155e-01
15                                     8.5191396507937567e-01
16                                     8.4811082751202904e-01
17                                     2.8347025851683814e+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                                     -1.2697858959901254e-01
1                                     -2.0807689977150634e-01
2                                      1.4938984207132755e-01
3                                     -2.0876085847478620e-01
4                                     -1.2669519395889672e-01
5                                     -1.3524478274074703e-01
6                                      1.4240585360312963e-01
7                                      1.4449778733787411e-01
8                                      1.3657337811251424e-01
9                                      1.3672329798481275e-01
10                                     1.4238263148662500e-01
11                                    -1.2577609913117360e-01
12                                    -4.2418758885684582e-01
13                                     2.7523404197868406e-01
14                                     2.7556382423336845e-01
15                                     1.4808603492062433e-01
16                                     1.5188917248797096e-01
17                                     6.5297414831618639e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698882920072322e+00
1                                      3.9137506703946707e+00
2                                      3.5866553085960060e+00
3                                      3.9142684850199609e+00
4                                      3.8690767010558504e+00
5                                      3.8812660453055621e+00
6                                      9.6516926958236893e-01
7                                      9.6405345319613767e-01
8                                      9.6980433621487561e-01
9                                      9.6935599043275167e-01
10                                     9.6511467357418834e-01
11                                     3.7541860694289237e+00
12                                     3.3516590905558434e+00
13                                     9.3006769113483068e-01
14                                     9.2995657759645112e-01
15                                     9.7084583551257286e-01
16                                     9.7453100844225538e-01
17                                     6.9830099243461063e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698882920073379e+00
1                                      3.9137506703946556e+00
2                                      3.5866553085960708e+00
3                                      3.9142684850199334e+00
4                                      3.8690767010556506e+00
5                                      3.8812660453054706e+00
6                                      9.6516926958243321e-01
7                                      9.6405345319614122e-01
8                                      9.6980433621488682e-01
9                                      9.6935599043276599e-01
10                                     9.6511467357413949e-01
11                                     3.7541860694288065e+00
12                                     3.3516590905557599e+00
13                                     9.3006769113483290e-01
14                                     9.2995657759644945e-01
15                                     9.7084583551255188e-01
16                                     9.7453100844222718e-01
17                                     6.9830099243464616e-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 347
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671565658331242e+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"]      -1.9671565658331242e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8926205478363983e+01
   &eCorr [&Type "Double"]      -3.8556240521919722e+00
   &eXC [&Type "Double"]      -9.2781829530555953e+01
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              H     -3.263436234892    6.957504111406    2.113507245976
              H      0.526466386745    0.354730653088    4.869122524598
              H     -3.552320335398   -1.376898485801    6.336291676408
              C      1.407899082449    4.866952373137    2.595615899470
              N      2.579532349107    6.458860042856    4.630748370562
              H      2.786740068351    5.386284228769    6.215399362257
              H      1.349502587280    7.856808459772    5.114793877242
              H      1.170418608089    6.077813050947    0.948331807281
              H      2.670299994612    3.463533996477    2.161322418716
              Cu     5.829406230936    7.985066255509    3.827088916894
$End
$SCF_Energy
   &GeometryIndex 350
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671565523413462e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 350
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671565523413462e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8925744876917619e+01
   &eCorr [&Type "Double"]      -3.8555892852616336e+00
   &eXC [&Type "Double"]      -9.2781334162179249e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 350
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0030137400000000e-01
   &NPoints [&Type "Integer"] 1703
   &SurfaceArea [&Type "Double"]       6.3482519871500006e+02
$End
$SCF_Timings
   &GeometryIndex 350
   &TOTAL [&Type "Double"]       6.5802369999999994e+00
   &PREP [&Type "Double"]       1.5114490000000000e+00
   &FOCK [&Type "Double"]       5.4712769999999997e+00
   &DENS [&Type "Double"]       5.4301999999999850e-02
   &ETOT [&Type "Double"]       3.4168999999999894e-02
   &TRAFO [&Type "Double"]       3.8402999999998855e-02
   &DIIS [&Type "Double"]       4.7934999999999839e-02
   &SOSCF [&Type "Double"]       1.9359300000000124e-01
   &XC [&Type "Double"]       9.6341000000000010e-01
   &FOCKSTART [&Type "Double"]       2.4494000000000682e-02
   &SOLV [&Type "Double"]       5.1723600000000003e-01
   &SOLV_INIT [&Type "Double"]       1.1283500000000002e-01
   &INT_BF [&Type "Double"]       5.1653999999986766e-02
   &INT_DENS [&Type "Double"]       5.3872999999996285e-02
   &INT_DENSIO [&Type "Double"]       1.2447625209999999e+03
   &INT_FUNC [&Type "Double"]       5.0840000000058616e-03
   &INT_POT [&Type "Double"]       5.3291000000006417e-02
   &INT_POTIO [&Type "Double"]       2.2589999999986787e-03
   &INT_SUM [&Type "Double"]       9.1899999999922599e-04
   &SPLITRIJ [&Type "Double"]       3.4011700000000000e-01
   &COSX [&Type "Double"]       4.0309039999999996e+00
$End
$VdW_Correction
   &GeometryIndex 350
   &vdW [&Type "Double"]      -3.3580456784758926e-02
$End
$Single_Point_Data
   &GeometryIndex 350
   &FinalEnergy [&Type "Double"]      -1.9671901327981309e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 350
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.9786058027522524e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -6.9264450200672185e-07
1                                      5.2453547908014553e-06
2                                      2.1049907175230431e-06
3                                     -8.3897957441057304e-06
4                                     -3.9833765574208177e-05
5                                     -1.1136195532113853e-05
6                                     -1.2665930651233371e-04
7                                      1.4580691679799961e-04
8                                      3.1950669347210569e-06
9                                      2.2274495383622602e-05
10                                    -1.8308734336567548e-07
11                                    -3.3528099996596081e-07
12                                     2.3603376499666592e-06
13                                    -9.9863587055798561e-06
14                                    -1.1807501160551390e-05
15                                    -3.2378080169770136e-06
16                                     4.6349983265604137e-06
17                                    -1.1483619982585939e-05
18                                     1.7129839925077682e-06
19                                     3.2532097909513660e-06
20                                    -5.9438006039793593e-07
21                                    -7.2273677588860106e-07
22                                    -6.0366015305100487e-06
23                                    -9.6957016914221922e-06
24                                     1.2924471283993290e-05
25                                     2.8439191257529782e-06
26                                     1.1050547309635951e-05
27                                    -8.6183373645783352e-07
28                                    -1.0922044568920292e-05
29                                    -8.5268174997721606e-08
30                                    -4.7957611159044537e-06
31                                    -5.5405283483976435e-06
32                                    -1.3622103140230568e-05
33                                     3.2247321194840389e-02
34                                    -3.5864346503252396e-02
35                                    -1.1126086049240543e-02
36                                    -8.8512559069139300e-05
37                                     4.7097483895280196e-05
38                                     3.9559229737863992e-05
39                                     1.1425928669918600e-05
40                                    -5.3028012824483223e-06
41                                     6.8129497797085777e-06
42                                     1.9012130520585551e-05
43                                    -1.0498060993699085e-06
44                                     2.0070859200733092e-05
45                                    -6.7653074119617817e-05
46                                     7.1936996873233413e-05
47                                     4.3722945418482866e-05
48                                    -3.2052756631154110e-02
49                                     3.5647836901346333e-02
50                                     1.1043035339767821e-02
51                                     3.7250751220856528e-05
52                                     1.4545681773862765e-05
53                                     1.5294074158528554e-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 351
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.621300499380    4.167457647707    3.878989498638
              C     -3.323974934416    5.138294314088    3.054020442438
              C     -1.091063012304    3.781737452527    3.410760261154
              C     -1.196194376402    1.429995302696    4.599282621904
              C     -3.491495074488    0.453600596730    5.424964481651
              C     -5.707738461909    1.823198350737    5.068263537236
              H     -7.343277231846    5.232007590980    3.583983298355
              H     -7.496953330163    1.061301070457    5.703260769191
              H     -3.263095479145    6.957736955108    2.114296506265
              H      0.526312061834    0.354050957324    4.868464110193
              H     -3.552582528926   -1.377359380463    6.335684630002
              C      1.407831662136    4.866997031806    2.595941128519
              N      2.579289226716    6.459452884239    4.630558678829
              H      2.786010443850    5.387513759988    6.215701093713
              H      1.349270877253    7.857738002784    5.113720053752
              H      1.171085417548    6.076767246571    0.947796042051
              H      2.670360296889    3.463412730196    2.162556097506
              Cu     5.829408904313    7.984920084537    3.826745386925
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 351
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2696668239834086e-01
1                                     -2.0869361693602251e-01
2                                      1.4956373185263150e-01
3                                     -2.0835558313353442e-01
4                                     -1.2681899767343463e-01
5                                     -1.3521639569042243e-01
6                                      1.4242434355870159e-01
7                                      1.4450093655344287e-01
8                                      1.3666257362961298e-01
9                                      1.3664747300634339e-01
10                                     1.4237144258318435e-01
11                                    -1.2534778544301517e-01
12                                    -4.2432976462189664e-01
13                                     2.7521211647312116e-01
14                                     2.7557278528767859e-01
15                                     1.4808577273860324e-01
16                                     1.5189181767098192e-01
17                                     6.5279583254279316e-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 351
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3498329589933444e-01
1                                     -1.1168052518780502e-01
2                                     -1.5969042636412301e-01
3                                     -1.1119944788461478e-01
4                                     -1.3501847733260774e-01
5                                     -1.3418696186473689e-01
6                                      1.5056574731507100e-01
7                                      1.5047310299678107e-01
8                                      1.5268051335804411e-01
9                                      1.5286541648592000e-01
10                                     1.5056508778058886e-01
11                                    -2.1123586089975355e-01
12                                    -1.3362555329688774e-02
13                                     1.9762603889288055e-01
14                                     1.9747906116294034e-01
15                                     1.5273284916888108e-01
16                                     1.3473763256237614e-01
17                                     5.7163210103967899e-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 351
   &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                                      1.4091792256575255e+00
1                                      1.3855914322796534e+00
2                                      9.7336134048753009e-01
3                                      1.3366658316318725e+00
4                                      9.7716292530952331e-01
5                                      1.3415462681177917e+00
6                                      9.0416365150798705e-01
7                                      1.4066578014595161e+00
8                                      9.7729995886117582e-01
9                                      1.3872084985081579e+00
10                                     9.7337186490870775e-01
11                                     9.6772929731116275e-01
12                                     8.5165240812514620e-01
13                                     9.7855830115405185e-01
14                                     9.8613409171521338e-01
15                                     9.0997843987957816e-01
16                                     9.1073295106126928e-01
17                                     6.4791329539149767e-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                                      6.1269666823983435e+00
1                                      6.2086936169360278e+00
2                                      5.8504362681473703e+00
3                                      6.2083555831335353e+00
4                                      6.1268189976734320e+00
5                                      6.1352163956904180e+00
6                                      8.5757565644129841e-01
7                                      8.5549906344655702e-01
8                                      8.6333742637038668e-01
9                                      8.6335252699365683e-01
10                                     8.5762855741681565e-01
11                                     6.1253477854430152e+00
12                                     7.4243297646218878e+00
13                                     7.2478788352687873e-01
14                                     7.2442721471232174e-01
15                                     8.5191422726139643e-01
16                                     8.4810818232901797e-01
17                                     2.8347204167457200e+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                                     -1.2696668239834352e-01
1                                     -2.0869361693602784e-01
2                                      1.4956373185262972e-01
3                                     -2.0835558313353530e-01
4                                     -1.2681899767343197e-01
5                                     -1.3521639569041799e-01
6                                      1.4242434355870159e-01
7                                      1.4450093655344298e-01
8                                      1.3666257362961332e-01
9                                      1.3664747300634317e-01
10                                     1.4237144258318435e-01
11                                    -1.2534778544301517e-01
12                                    -4.2432976462188776e-01
13                                     2.7521211647312127e-01
14                                     2.7557278528767826e-01
15                                     1.4808577273860357e-01
16                                     1.5189181767098203e-01
17                                     6.5279583254280027e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699340572644516e+00
1                                      3.9130966905105016e+00
2                                      3.5867087551209114e+00
3                                      3.9151528801617452e+00
4                                      3.8692560051406950e+00
5                                      3.8812450551862492e+00
6                                      9.6516809241482637e-01
7                                      9.6404737781579064e-01
8                                      9.6983503395933734e-01
9                                      9.6934991952585592e-01
10                                     9.6512067958313374e-01
11                                     3.7540626089479616e+00
12                                     3.3520658268940515e+00
13                                     9.3006010310282539e-01
14                                     9.3004933459647821e-01
15                                     9.7073237581674032e-01
16                                     9.7473912080169378e-01
17                                     6.9869026857534067e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699340572640111e+00
1                                      3.9130966905105433e+00
2                                      3.5867087551208652e+00
3                                      3.9151528801618056e+00
4                                      3.8692560051407128e+00
5                                      3.8812450551859659e+00
6                                      9.6516809241470258e-01
7                                      9.6404737781577754e-01
8                                      9.6983503395937409e-01
9                                      9.6934991952586236e-01
10                                     9.6512067958313541e-01
11                                     3.7540626089480096e+00
12                                     3.3520658268939467e+00
13                                     9.3006010310280962e-01
14                                     9.3004933459646288e-01
15                                     9.7073237581674432e-01
16                                     9.7473912080168690e-01
17                                     6.9869026857534777e-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 351
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671565532671418e+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"]      -1.9671565532671418e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8925797182573106e+01
   &eCorr [&Type "Double"]      -3.8555935043616145e+00
   &eXC [&Type "Double"]      -9.2781390686934714e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$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"]      -1.0030220400000001e-01
   &NPoints [&Type "Integer"] 1704
   &SurfaceArea [&Type "Double"]       6.3481105644299998e+02
$End
$SCF_Timings
   &GeometryIndex 351
   &TOTAL [&Type "Double"]       8.2902959999999997e+00
   &PREP [&Type "Double"]       1.5418710000000000e+00
   &FOCK [&Type "Double"]       5.3599150000000009e+00
   &DENS [&Type "Double"]       7.4074999999999669e-02
   &ETOT [&Type "Double"]       2.2318099999999985e-01
   &POP [&Type "Double"]       1.1653350000000007e+00
   &TRAFO [&Type "Double"]       4.1191000000001310e-02
   &DIIS [&Type "Double"]       5.3863000000000216e-02
   &SOSCF [&Type "Double"]       1.8957500000000049e-01
   &XC [&Type "Double"]       2.4709769999999991e+00
   &FOCKSTART [&Type "Double"]       1.8602999999998371e-02
   &SOLV [&Type "Double"]       1.2434590000000010e+00
   &SOLV_INIT [&Type "Double"]       1.0358899999999993e-01
   &INT_BF [&Type "Double"]       6.3851999999990028e-02
   &INT_DENS [&Type "Double"]       6.0990999999999573e-02
   &INT_DENSIO [&Type "Double"]       1.1572573029999999e+03
   &INT_FUNC [&Type "Double"]       5.8070000000105537e-03
   &INT_POT [&Type "Double"]       6.1805999999991812e-02
   &INT_POTIO [&Type "Double"]       3.4270000000047318e-03
   &INT_SUM [&Type "Double"]       5.1300000000154000e-04
   &SPLITRIJ [&Type "Double"]       2.9185899999999942e-01
   &COSX [&Type "Double"]       3.3902029999999996e+00
$End
$VdW_Correction
   &GeometryIndex 351
   &vdW [&Type "Double"]      -3.3580549871141882e-02
$End
$Single_Point_Data
   &GeometryIndex 351
   &FinalEnergy [&Type "Double"]      -1.9671901338170130e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 351
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7234449577738031e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7388868576588891e+01
1                                      1.5462242983452700e+01
2                                     -8.6732048180077703e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4195160021601446e+01
1                                     -1.3552905313284757e+01
2                                      1.0040599444617628e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1937085549874453e+00
1                                      1.9093376701679432e+00
2                                      1.3673946266098580e-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 352
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.619859874738    4.166852246186    3.877979155335
              C     -3.322222235092    5.136904342064    3.052955851441
              C     -1.089658978097    3.779950668016    3.410369101555
              C     -1.195457385192    1.428607716864    4.599622357448
              C     -3.491071504279    0.452997344463    5.425360441874
              C     -5.706963255599    1.822988120338    5.067983779266
              H     -7.341561341116    5.231701922268    3.582447809296
              H     -7.496421670838    1.061699512583    5.703025087090
              H     -3.260824497534    6.956036425350    2.112664206797
              H      0.526774022860    0.352355365043    4.869332646836
              H     -3.552676684091   -1.377661183957    6.336651911849
              C      1.409572761929    4.864382893516    2.595481730203
              N      2.581170244232    6.457213803378    4.629725170857
              H      2.787472854534    5.385727941122    6.215228691579
              H      1.351417860278    7.855932080762    5.112310057018
              H      1.173283487646    6.073686806667    0.946928728307
              H      2.647193945204    3.487760859371    2.171134760327
              Cu     5.831726211453    7.981685733977    3.825787151243
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 352
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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                                     -1.2688987751328629e-01
1                                     -2.0863251882800604e-01
2                                      1.4846748392501219e-01
3                                     -2.0830657712606371e-01
4                                     -1.2677755086762499e-01
5                                     -1.3528396997083192e-01
6                                      1.4240743775689468e-01
7                                      1.4448904165679211e-01
8                                      1.3660227770145483e-01
9                                      1.3669260524428739e-01
10                                     1.4236788098893172e-01
11                                    -1.2353457016370850e-01
12                                    -4.2493844990209517e-01
13                                     2.7511298867455181e-01
14                                     2.7556954461712624e-01
15                                     1.4755710530860955e-01
16                                     1.5246538453298353e-01
17                                     6.5263176396542022e-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 352
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
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                                     -1.3500171568678976e-01
1                                     -1.1165429485607969e-01
2                                     -1.5836201615839762e-01
3                                     -1.1109601913413147e-01
4                                     -1.3503605079115655e-01
5                                     -1.3421552309204099e-01
6                                      1.5055052590710438e-01
7                                      1.5046609162044222e-01
8                                      1.5265978538939018e-01
9                                      1.5290436693504861e-01
10                                     1.5055937252995477e-01
11                                    -2.0835634794086211e-01
12                                    -1.2560461164890846e-02
13                                     1.9763932661596351e-01
14                                     1.9753389371477525e-01
15                                     1.5333670306435865e-01
16                                     1.2875824779093004e-01
17                                     5.7187411525687892e-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 352
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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                                      1.4092770797738423e+00
1                                      1.3855541861917624e+00
2                                      9.7338340143350366e-01
3                                      1.3364887439225361e+00
4                                      9.7726236209581707e-01
5                                      1.3420125192337131e+00
6                                      9.0438651719919982e-01
7                                      1.4063661545543900e+00
8                                      9.7740215811791020e-01
9                                      1.3872985114640295e+00
10                                     9.7335944477191561e-01
11                                     9.6772877697535642e-01
12                                     8.5023247237340194e-01
13                                     9.7844243886180915e-01
14                                     9.8883930260797137e-01
15                                     9.1002776841164468e-01
16                                     9.1096307203391835e-01
17                                     6.4827416119880121e-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                                      6.1268898775132863e+00
1                                      6.2086325188280016e+00
2                                      5.8515325160749896e+00
3                                      6.2083065771260637e+00
4                                      6.1267775508676259e+00
5                                      6.1352839699708328e+00
6                                      8.5759256224310532e-01
7                                      8.5551095834320812e-01
8                                      8.6339772229854517e-01
9                                      8.6330739475571250e-01
10                                     8.5763211901106784e-01
11                                     6.1235345701637094e+00
12                                     7.4249384499021041e+00
13                                     7.2488701132544775e-01
14                                     7.2443045538287409e-01
15                                     8.5244289469139023e-01
16                                     8.4753461546701603e-01
17                                     2.8347368236034566e+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                                     -1.2688987751328629e-01
1                                     -2.0863251882800160e-01
2                                      1.4846748392501041e-01
3                                     -2.0830657712606371e-01
4                                     -1.2677755086762588e-01
5                                     -1.3528396997083281e-01
6                                      1.4240743775689468e-01
7                                      1.4448904165679188e-01
8                                      1.3660227770145483e-01
9                                      1.3669260524428750e-01
10                                     1.4236788098893216e-01
11                                    -1.2353457016370939e-01
12                                    -4.2493844990210405e-01
13                                     2.7511298867455225e-01
14                                     2.7556954461712591e-01
15                                     1.4755710530860977e-01
16                                     1.5246538453298397e-01
17                                     6.5263176396543443e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699201393259282e+00
1                                      3.9124803022085981e+00
2                                      3.5872014165230661e+00
3                                      3.9143647715228767e+00
4                                      3.8689888252562694e+00
5                                      3.8813053634050938e+00
6                                      9.6516644652946526e-01
7                                      9.6405264290610382e-01
8                                      9.6983851800498611e-01
9                                      9.6919249567369592e-01
10                                     9.6511841457393277e-01
11                                     3.7542697124984850e+00
12                                     3.3514362426186022e+00
13                                     9.3014194533797068e-01
14                                     9.3006776422276238e-01
15                                     9.7082413462502770e-01
16                                     9.7624143141066555e-01
17                                     6.9891044791969392e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699201393257363e+00
1                                      3.9124803022084658e+00
2                                      3.5872014165230919e+00
3                                      3.9143647715227452e+00
4                                      3.8689888252562348e+00
5                                      3.8813053634048789e+00
6                                      9.6516644652945027e-01
7                                      9.6405264290605963e-01
8                                      9.6983851800498022e-01
9                                      9.6919249567366816e-01
10                                     9.6511841457392367e-01
11                                     3.7542697124984423e+00
12                                     3.3514362426185720e+00
13                                     9.3014194533795069e-01
14                                     9.3006776422276971e-01
15                                     9.7082413462501371e-01
16                                     9.7624143141063535e-01
17                                     6.9891044791968682e-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 352
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671543205525491e+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"]      -1.9671543205525491e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8932001118574590e+01
   &eCorr [&Type "Double"]      -3.8559162711429038e+00
   &eXC [&Type "Double"]      -9.2787917389717492e+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"]      -1.0031570600000000e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3437568420299999e+02
$End
$SCF_Timings
   &GeometryIndex 352
   &TOTAL [&Type "Double"]       1.0096766000000001e+01
   &PREP [&Type "Double"]       1.4883350000000000e+00
   &FOCK [&Type "Double"]       8.5785490000000024e+00
   &DENS [&Type "Double"]       1.3766500000000192e-01
   &ETOT [&Type "Double"]       7.0068999999999715e-02
   &POP [&Type "Double"]       9.1645300000000063e-01
   &TRAFO [&Type "Double"]       7.7130999999999172e-02
   &DIIS [&Type "Double"]       2.6072699999999926e-01
   &SOSCF [&Type "Double"]       3.0059799999999903e-01
   &XC [&Type "Double"]       1.8862200000000002e+00
   &FOCKSTART [&Type "Double"]       2.9590000000004002e-02
   &SOLV [&Type "Double"]       1.0321669999999985e+00
   &SOLV_INIT [&Type "Double"]       1.1216199999999987e-01
   &INT_PREP [&Type "Double"]       1.9999999989472883e-06
   &INT_BF [&Type "Double"]       1.3765199999999522e-01
   &INT_DENS [&Type "Double"]       1.1958099999999483e-01
   &INT_DENSIO [&Type "Double"]       3.0696687149999998e+03
   &INT_FUNC [&Type "Double"]       1.2293000000001442e-02
   &INT_POT [&Type "Double"]       9.8203000000012697e-02
   &INT_POTIO [&Type "Double"]       5.1489999999869696e-03
   &INT_SUM [&Type "Double"]       1.6289999999972160e-03
   &SPLITRIJ [&Type "Double"]       6.1084000000000027e-01
   &COSX [&Type "Double"]       5.1837449999999983e+00
$End
$VdW_Correction
   &GeometryIndex 352
   &vdW [&Type "Double"]      -3.3590853336276115e-02
$End
$Single_Point_Data
   &GeometryIndex 352
   &FinalEnergy [&Type "Double"]      -1.9671879114058854e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 352
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.6904059542884932e-02
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.2213904266343322e-06
1                                     -2.5606360754079873e-05
2                                      1.7469139579934953e-05
3                                      4.9251793451871744e-05
4                                      3.5641741923235657e-05
5                                     -4.6345720479357291e-05
6                                      2.1107791988226771e-04
7                                     -1.5618105581910008e-04
8                                     -2.5263725842455671e-05
9                                     -5.7852378270835581e-05
10                                    -2.8970823660500172e-05
11                                     4.9053342816601813e-05
12                                     2.3857876642112647e-05
13                                     5.3769681257038690e-06
14                                    -3.9620883457170677e-07
15                                    -1.5353977545971755e-05
16                                     1.8390958414042091e-05
17                                    -1.5785203036782169e-05
18                                     6.0201594978187881e-06
19                                     5.8953143202129343e-06
20                                    -4.6999296167593137e-06
21                                    -1.6239910804266241e-06
22                                    -3.5471049363306465e-06
23                                    -1.4255074786980677e-05
24                                     2.4410023579880444e-06
25                                     9.2802222552848881e-06
26                                     1.5110181416184900e-06
27                                    -1.0878099644036105e-05
28                                     1.0783483439643889e-05
29                                    -2.6670291439384440e-05
30                                    -4.7362482495954579e-06
31                                    -5.1234655303772662e-06
32                                    -1.5287986059697874e-05
33                                     4.4471494416589027e-02
34                                    -4.9433420904230960e-02
35                                    -1.5151689631127088e-02
36                                     4.6226258039474026e-05
37                                    -2.5391147381749858e-04
38                                    -9.1048282207468941e-05
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41                                     1.4012163085168566e-06
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51                                     4.2536895659859891e-05
52                                     1.7380651490260285e-05
53                                     1.0556290953990635e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$End
$Geometry
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              H      1.350378247892    7.857689224683    5.109421194670
              H      1.173912631505    6.071341820385    0.946239842241
              H      2.648653166587    3.485905059568    2.173133664449
              Cu     5.831316506347    7.982730839533    3.825649592196
$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                                     -1.2686275260149227e-01
1                                     -2.0873006451444009e-01
2                                      1.4849361620244039e-01
3                                     -2.0829099087264691e-01
4                                     -1.2676137680621125e-01
5                                     -1.3528707550002927e-01
6                                      1.4240477747953539e-01
7                                      1.4448226653149954e-01
8                                      1.3660685652104765e-01
9                                      1.3667879655592619e-01
10                                     1.4236939934768900e-01
11                                    -1.2345378055303868e-01
12                                    -4.2496529717181808e-01
13                                     2.7510237850260266e-01
14                                     2.7557891166393322e-01
15                                     1.4753627860210949e-01
16                                     1.5251256683916004e-01
17                                     6.5258548977346820e-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                                     -1.3499766140618785e-01
1                                     -1.1168017271872088e-01
2                                     -1.5834839439372761e-01
3                                     -1.1111829235853943e-01
4                                     -1.3503885575437113e-01
5                                     -1.3421617310953327e-01
6                                      1.5055318670815665e-01
7                                      1.5046475623144950e-01
8                                      1.5265408961196936e-01
9                                      1.5290992029239436e-01
10                                     1.5055664894300147e-01
11                                    -2.0811497066642559e-01
12                                    -1.2635592702698872e-02
13                                     1.9762853163080640e-01
14                                     1.9748477450463664e-01
15                                     1.5335853129409260e-01
16                                     1.2871739956909334e-01
17                                     5.7182227432431532e-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"] 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                                      1.4093371085915192e+00
1                                      1.3854634576600851e+00
2                                      9.7340111776874538e-01
3                                      1.3363820901466019e+00
4                                      9.7726026491804907e-01
5                                      1.3421676250888959e+00
6                                      9.0431113899782689e-01
7                                      1.4063109114881944e+00
8                                      9.7739744207313572e-01
9                                      1.3873966921279839e+00
10                                     9.7334811030879076e-01
11                                     9.6773700567495735e-01
12                                     8.5027877601634905e-01
13                                     9.7844081689095708e-01
14                                     9.8879091721617307e-01
15                                     9.1003167946715202e-01
16                                     9.1097289474933907e-01
17                                     6.4834125923178920e-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                                      6.1268627526014976e+00
1                                      6.2087300645144374e+00
2                                      5.8515063837975596e+00
3                                      6.2082909908726434e+00
4                                      6.1267613768062121e+00
5                                      6.1352870755000284e+00
6                                      8.5759522252046416e-01
7                                      8.5551773346850069e-01
8                                      8.6339314347895235e-01
9                                      8.6332120344407337e-01
10                                     8.5763060065231178e-01
11                                     6.1234537805530431e+00
12                                     7.4249652971718216e+00
13                                     7.2489762149739700e-01
14                                     7.2442108833606700e-01
15                                     8.5246372139789073e-01
16                                     8.4748743316083974e-01
17                                     2.8347414510226518e+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                                     -1.2686275260149760e-01
1                                     -2.0873006451443743e-01
2                                      1.4849361620244039e-01
3                                     -2.0829099087264336e-01
4                                     -1.2676137680621213e-01
5                                     -1.3528707550002839e-01
6                                      1.4240477747953584e-01
7                                      1.4448226653149931e-01
8                                      1.3660685652104765e-01
9                                      1.3667879655592663e-01
10                                     1.4236939934768822e-01
11                                    -1.2345378055304312e-01
12                                    -4.2496529717182163e-01
13                                     2.7510237850260300e-01
14                                     2.7557891166393300e-01
15                                     1.4753627860210927e-01
16                                     1.5251256683916026e-01
17                                     6.5258548977348241e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698927317391512e+00
1                                      3.9124338264278853e+00
2                                      3.5871888885615117e+00
3                                      3.9144889660701079e+00
4                                      3.8690189090106051e+00
5                                      3.8813183322064999e+00
6                                      9.6516790261471486e-01
7                                      9.6405274051741097e-01
8                                      9.6984486531934744e-01
9                                      9.6919158372934877e-01
10                                     9.6511524030164386e-01
11                                     3.7542314103797576e+00
12                                     3.3515567373718245e+00
13                                     9.3014671088323553e-01
14                                     9.3008191640987581e-01
15                                     9.7081209580712202e-01
16                                     9.7626256412682944e-01
17                                     6.9899878255403536e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698927317392693e+00
1                                      3.9124338264278116e+00
2                                      3.5871888885615837e+00
3                                      3.9144889660704267e+00
4                                      3.8690189090107552e+00
5                                      3.8813183322062921e+00
6                                      9.6516790261471819e-01
7                                      9.6405274051732537e-01
8                                      9.6984486531932423e-01
9                                      9.6919158372939296e-01
10                                     9.6511524030170392e-01
11                                     3.7542314103797745e+00
12                                     3.3515567373718991e+00
13                                     9.3014671088323930e-01
14                                     9.3008191640988014e-01
15                                     9.7081209580711869e-01
16                                     9.7626256412682622e-01
17                                     6.9899878255409931e-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 353
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671543097923982e+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"]      -1.9671543097923982e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8931844866684912e+01
   &eCorr [&Type "Double"]      -3.8559030069616109e+00
   &eXC [&Type "Double"]      -9.2787747873646524e+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"]      -1.0031173800000000e-01
   &NPoints [&Type "Integer"] 1702
   &SurfaceArea [&Type "Double"]       6.3436993989999996e+02
$End
$SCF_Timings
   &GeometryIndex 353
   &TOTAL [&Type "Double"]       6.5872470000000005e+00
   &PREP [&Type "Double"]       1.5527000000000000e+00
   &FOCK [&Type "Double"]       5.4401419999999989e+00
   &DENS [&Type "Double"]       4.8483999999999305e-02
   &ETOT [&Type "Double"]       3.0278999999999723e-02
   &POP [&Type "Double"]       1.1820110000000010e+00
   &TRAFO [&Type "Double"]       4.2037999999999798e-02
   &DIIS [&Type "Double"]       5.2999000000000240e-02
   &SOSCF [&Type "Double"]       1.7332400000000003e-01
   &XC [&Type "Double"]       1.5430549999999994e+00
   &FOCKSTART [&Type "Double"]       1.9102999999999426e-02
   &SOLV [&Type "Double"]       5.0209699999999957e-01
   &SOLV_INIT [&Type "Double"]       1.2283099999999991e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       5.6790999999996483e-02
   &INT_DENS [&Type "Double"]       5.3192000000009010e-02
   &INT_DENSIO [&Type "Double"]       1.0761836339999998e+03
   &INT_FUNC [&Type "Double"]       5.2179999999979465e-03
   &INT_POT [&Type "Double"]       5.4617999999986289e-02
   &INT_POTIO [&Type "Double"]       2.2830000000095829e-03
   &INT_SUM [&Type "Double"]       2.9199999999995896e-04
   &SPLITRIJ [&Type "Double"]       2.8758799999999951e-01
   &COSX [&Type "Double"]       3.5840800000000019e+00
$End
$VdW_Correction
   &GeometryIndex 353
   &vdW [&Type "Double"]      -3.3590112119353546e-02
$End
$Single_Point_Data
   &GeometryIndex 353
   &FinalEnergy [&Type "Double"]      -1.9671878999045175e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 353
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7242510950757941e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7404719116586190e+01
1                                      1.5445162799707544e+01
2                                     -8.7517332472288312e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4209254774105972e+01
1                                     -1.3537063108770852e+01
2                                      1.0101156255703914e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1954643424802178e+00
1                                      1.9080996909366927e+00
2                                      1.3494230084750825e-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 354
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.618077991365    4.166777616626    3.877976449522
              C     -3.319967645261    5.135866866401    3.053181431186
              C     -1.087995877305    3.777831799288    3.410443083657
              C     -1.194918762245    1.426362993426    4.599270511728
              C     -3.491045589835    0.451634027147    5.424707146442
              C     -5.706273418113    1.822729257533    5.067587361482
              H     -7.339298302276    5.232466184421    3.582620456306
              H     -7.496079826434    1.062211059867    5.702577504178
              H     -3.257718062440    6.955054489697    2.113085733930
              H      0.526835397273    0.349289441462    4.869107343316
              H     -3.553498697925   -1.379100634857    6.335788603287
              C      1.412390427632    4.860153884444    2.595117457351
              N      2.582394453299    6.456441438568    4.628280634345
              H      2.787386391465    5.387197247451    6.215494413276
              H      1.352525506825    7.855880968312    5.108014837948
              H      1.176111963632    6.068258504333    0.945378383815
              H      2.625489909223    3.510273192007    2.181658678494
              Cu     5.833634085410    7.979494261885    3.824698608058
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 354
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2682711001164826e-01
1                                     -2.0866641905128969e-01
2                                      1.4738264259924883e-01
3                                     -2.0818363709602572e-01
4                                     -1.2671242004300343e-01
5                                     -1.3535467061584949e-01
6                                      1.4238868941926897e-01
7                                      1.4448071090009285e-01
8                                      1.3655359417928081e-01
9                                      1.3673264552648834e-01
10                                     1.4236729772550327e-01
11                                    -1.2173493319659912e-01
12                                    -4.2559153485404000e-01
13                                     2.7500639583723685e-01
14                                     2.7558105390831056e-01
15                                     1.4702546606852751e-01
16                                     1.5310328090939951e-01
17                                     6.5244894779511142e-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 354
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3502935292988560e-01
1                                     -1.1165032104431916e-01
2                                     -1.5692391680494833e-01
3                                     -1.1100044670387188e-01
4                                     -1.3506243093808123e-01
5                                     -1.3426061296448033e-01
6                                      1.5054231914783822e-01
7                                      1.5046178823701994e-01
8                                      1.5263692564071962e-01
9                                      1.5294900693601465e-01
10                                     1.5055395309334185e-01
11                                    -2.0498996301244521e-01
12                                    -1.1784353372648049e-02
13                                     1.9764588988921961e-01
14                                     1.9754887921580300e-01
15                                     1.5401335340372957e-01
16                                     1.2226862369379754e-01
17                                     5.7208065851321166e-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 354
   &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                                      1.4093981723326861e+00
1                                      1.3854129079950877e+00
2                                      9.7343864642336075e-01
3                                      1.3362692427233729e+00
4                                      9.7733815300004956e-01
5                                      1.3425664898706442e+00
6                                      9.0449549849908850e-01
7                                      1.4060286304827385e+00
8                                      9.7749339273578439e-01
9                                      1.3874988980726584e+00
10                                     9.7334655333522491e-01
11                                     9.6773103048843789e-01
12                                     8.4877745609319055e-01
13                                     9.7829271769956605e-01
14                                     9.9167266828325873e-01
15                                     9.1007620394960820e-01
16                                     9.1119947018752223e-01
17                                     6.4868198464232107e-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                                      6.1268271100116483e+00
1                                      6.2086664190512906e+00
2                                      5.8526173574007503e+00
3                                      6.2081836370960239e+00
4                                      6.1267124200430061e+00
5                                      6.1353546706158513e+00
6                                      8.5761131058073103e-01
7                                      8.5551928909990749e-01
8                                      8.6344640582071874e-01
9                                      8.6326735447351211e-01
10                                     8.5763270227449684e-01
11                                     6.1217349331965947e+00
12                                     7.4255915348540373e+00
13                                     7.2499360416276337e-01
14                                     7.2441894609168944e-01
15                                     8.5297453393147227e-01
16                                     8.4689671909060071e-01
17                                     2.8347551052204917e+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                                     -1.2682711001164826e-01
1                                     -2.0866641905129057e-01
2                                      1.4738264259924971e-01
3                                     -2.0818363709602394e-01
4                                     -1.2671242004300609e-01
5                                     -1.3535467061585127e-01
6                                      1.4238868941926897e-01
7                                      1.4448071090009251e-01
8                                      1.3655359417928126e-01
9                                      1.3673264552648789e-01
10                                     1.4236729772550316e-01
11                                    -1.2173493319659467e-01
12                                    -4.2559153485403733e-01
13                                     2.7500639583723663e-01
14                                     2.7558105390831056e-01
15                                     1.4702546606852773e-01
16                                     1.5310328090939929e-01
17                                     6.5244894779508300e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698441164171182e+00
1                                      3.9118557563410032e+00
2                                      3.5876248028577908e+00
3                                      3.9135826318317344e+00
4                                      3.8687798155000115e+00
5                                      3.8813712427930493e+00
6                                      9.6516956360989625e-01
7                                      9.6405302898400180e-01
8                                      9.6985400822106549e-01
9                                      9.6903209926047196e-01
10                                     9.6511219498402312e-01
11                                     3.7544328276555445e+00
12                                     3.3508551139799856e+00
13                                     9.3022716501266034e-01
14                                     9.3010295611015525e-01
15                                     9.7089727899940426e-01
16                                     9.7794220212149885e-01
17                                     6.9919481885855106e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698441164171413e+00
1                                      3.9118557563407892e+00
2                                      3.5876248028576985e+00
3                                      3.9135826318318889e+00
4                                      3.8687798155002691e+00
5                                      3.8813712427931977e+00
6                                      9.6516956360989847e-01
7                                      9.6405302898403011e-01
8                                      9.6985400822105716e-01
9                                      9.6903209926045586e-01
10                                     9.6511219498403722e-01
11                                     3.7544328276554513e+00
12                                     3.3508551139799092e+00
13                                     9.3022716501264002e-01
14                                     9.3010295611015514e-01
15                                     9.7089727899938305e-01
16                                     9.7794220212150940e-01
17                                     6.9919481885845869e-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 354
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671513391644858e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 354
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671513391644858e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8938149485962953e+01
   &eCorr [&Type "Double"]      -3.8562284912589959e+00
   &eXC [&Type "Double"]      -9.2794377977221956e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 354
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032673300000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3399092738299998e+02
$End
$SCF_Timings
   &GeometryIndex 354
   &TOTAL [&Type "Double"]       6.8355450000000006e+00
   &PREP [&Type "Double"]       1.4511159999999999e+00
   &FOCK [&Type "Double"]       5.5564340000000003e+00
   &DENS [&Type "Double"]       7.7923000000000187e-02
   &ETOT [&Type "Double"]       3.9799000000001250e-02
   &POP [&Type "Double"]       8.9721600000000024e-01
   &TRAFO [&Type "Double"]       7.2762000000000882e-02
   &DIIS [&Type "Double"]       2.3490500000000036e-01
   &SOSCF [&Type "Double"]       1.0504600000000019e-01
   &XC [&Type "Double"]       1.2473150000000004e+00
   &FOCKSTART [&Type "Double"]       2.1434999999999205e-02
   &SOLV [&Type "Double"]       5.6328100000000036e-01
   &SOLV_INIT [&Type "Double"]       1.1071100000000000e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       5.7136999999997329e-02
   &INT_DENS [&Type "Double"]       5.4750000000009180e-02
   &INT_DENSIO [&Type "Double"]       1.4036746059999998e+03
   &INT_FUNC [&Type "Double"]       5.6550000000088474e-03
   &INT_POT [&Type "Double"]       5.3334999999993915e-02
   &INT_POTIO [&Type "Double"]       3.0540000000001122e-03
   &INT_SUM [&Type "Double"]       9.0199999999907021e-04
   &SPLITRIJ [&Type "Double"]       4.1559799999999969e-01
   &COSX [&Type "Double"]       3.7589589999999999e+00
$End
$VdW_Correction
   &GeometryIndex 354
   &vdW [&Type "Double"]      -3.3600320873124000e-02
$End
$Single_Point_Data
   &GeometryIndex 354
   &FinalEnergy [&Type "Double"]      -1.9671849394853589e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 354
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.2767830014934770e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.5462699003886778e-05
1                                     -3.8495618358335568e-05
2                                      2.0683173266275325e-05
3                                      5.9516523875059778e-05
4                                      7.2584087962468237e-05
5                                     -7.1680754336259490e-05
6                                      3.6849032766086130e-04
7                                     -3.0023105047478237e-04
8                                     -2.0137945834695735e-06
9                                     -1.1489770995258092e-04
10                                    -2.9862034590512603e-05
11                                     7.3619624722994650e-05
12                                     3.9622916576195213e-05
13                                     1.2848617776190375e-05
14                                    -7.6689398052200641e-06
15                                    -2.3802749648905194e-05
16                                     2.9692376040315788e-05
17                                    -1.8004804656919680e-05
18                                     4.7656454264496982e-06
19                                     7.3312662536792483e-06
20                                    -6.1688804461989519e-06
21                                    -2.6844266635265884e-06
22                                    -2.2149414041889134e-06
23                                    -1.3850722444318003e-05
24                                    -1.3935113149772613e-06
25                                     4.1179536560013237e-06
26                                     4.9613742754554314e-06
27                                    -9.7479609879882957e-07
28                                     1.8155425985691171e-05
29                                    -3.8555950427621491e-05
30                                    -3.5295253723386234e-06
31                                    -4.5725280790440311e-06
32                                    -1.4987886947789164e-05
33                                     5.8553561609896367e-02
34                                    -6.5120166684033309e-02
35                                    -1.9752207170100129e-02
36                                     7.0837301505901544e-05
37                                    -3.5469116776581911e-04
38                                    -1.3924764012257336e-04
39                                     1.6762014315952639e-05
40                                     1.6026925511350323e-05
41                                     9.9679350368451461e-07
42                                    -8.4758118822459783e-05
43                                     1.1750186557605072e-05
44                                    -7.0722541231560334e-06
45                                     2.5285292200702121e-04
46                                    -2.1704372092037178e-04
47                                    -7.5393452233016322e-05
48                                    -5.9172286734235947e-02
49                                     6.5870834099244338e-02
50                                     2.0039231089932354e-02
51                                     5.3381019144272887e-05
52                                     2.3936486129285273e-05
53                                     7.3601127973099689e-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 355
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.617506221908    4.167585657381    3.879503990732
              C     -3.319249186537    5.136367087466    3.054850505603
              C     -1.087662385914    3.777371721107    3.410840919843
              C     -1.195143148301    1.425162220987    4.598113401906
              C     -3.491494168650    0.450602725931    5.423257268052
              C     -5.706272773283    1.822714361270    5.067536749771
              H     -7.338433558588    5.234054271213    3.585252783754
              H     -7.496200034511    1.062432133743    5.702470024814
              H     -3.256553809218    6.956079870432    2.115797550135
              H      0.526298194516    0.347364632088    4.867353532585
              H     -3.554384380754   -1.380663406273    6.333243110185
              C      1.413977243339    4.857760091575    2.595128435289
              N      2.581277374799    6.458459605848    4.627384620894
              H      2.784691640264    5.391817237912    6.216592936604
              H      1.350847278559    7.858428190986    5.103545276886
              H      1.176852136108    6.065045645104    0.944586148672
              H      2.627729200107    3.507586886861    2.184549694268
              Cu     5.833120561534    7.980653664381    3.824981688327
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 355
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2680480515809744e-01
1                                     -2.0875122010135083e-01
2                                      1.4733465382036570e-01
3                                     -2.0804370620023338e-01
4                                     -1.2676214717019008e-01
5                                     -1.3534081998664327e-01
6                                      1.4239108598234185e-01
7                                      1.4446812270991338e-01
8                                      1.3656733048243108e-01
9                                      1.3672843659317113e-01
10                                     1.4235845165612004e-01
11                                    -1.2163077331527639e-01
12                                    -4.2561532212427267e-01
13                                     2.7499196991524610e-01
14                                     2.7559365504860955e-01
15                                     1.4699251165053973e-01
16                                     1.5316160046265703e-01
17                                     6.5236097573394858e-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 355
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3501365013546440e-01
1                                     -1.1168926006027569e-01
2                                     -1.5693468384340648e-01
3                                     -1.1102580838179588e-01
4                                     -1.3505984230674528e-01
5                                     -1.3425238508276838e-01
6                                      1.5054493964800064e-01
7                                      1.5045877855444845e-01
8                                      1.5263293215452034e-01
9                                      1.5295379021679689e-01
10                                     1.5054901386020758e-01
11                                    -2.0462746621283401e-01
12                                    -1.1884688279518052e-02
13                                     1.9762950402216051e-01
14                                     1.9748135268257805e-01
15                                     1.5403630262527768e-01
16                                     1.2220379241458001e-01
17                                     5.7199737812346996e-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 355
   &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                                      1.4095423688108952e+00
1                                      1.3852730647876794e+00
2                                      9.7344177921722530e-01
3                                      1.3361750616293311e+00
4                                      9.7731379869026225e-01
5                                      1.3427906229530804e+00
6                                      9.0435752691960059e-01
7                                      1.4060023201575300e+00
8                                      9.7746496225450108e-01
9                                      1.3875942261897338e+00
10                                     9.7334164653032773e-01
11                                     9.6774415927688118e-01
12                                     8.4883744013141715e-01
13                                     9.7830278594746589e-01
14                                     9.9160447759942338e-01
15                                     9.1007898256245967e-01
16                                     9.1121303289819400e-01
17                                     6.4878838734903987e-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                                      6.1268048051580957e+00
1                                      6.2087512201013517e+00
2                                      5.8526653461796361e+00
3                                      6.2080437062002352e+00
4                                      6.1267621471701883e+00
5                                      6.1353408199866415e+00
6                                      8.5760891401765837e-01
7                                      8.5553187729008617e-01
8                                      8.6343266951756836e-01
9                                      8.6327156340682920e-01
10                                     8.5764154834388007e-01
11                                     6.1216307733152746e+00
12                                     7.4256153221242753e+00
13                                     7.2500803008475367e-01
14                                     7.2440634495139034e-01
15                                     8.5300748834946050e-01
16                                     8.4683839953734297e-01
17                                     2.8347639024266055e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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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                                     -1.2680480515809567e-01
1                                     -2.0875122010135172e-01
2                                      1.4733465382036393e-01
3                                     -2.0804370620023516e-01
4                                     -1.2676214717018830e-01
5                                     -1.3534081998664149e-01
6                                      1.4239108598234163e-01
7                                      1.4446812270991383e-01
8                                      1.3656733048243164e-01
9                                      1.3672843659317080e-01
10                                     1.4235845165611993e-01
11                                    -1.2163077331527461e-01
12                                    -4.2561532212427533e-01
13                                     2.7499196991524633e-01
14                                     2.7559365504860966e-01
15                                     1.4699251165053950e-01
16                                     1.5316160046265703e-01
17                                     6.5236097573394503e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698935833790600e+00
1                                      3.9118355025444513e+00
2                                      3.5876806564469632e+00
3                                      3.9137238592380168e+00
4                                      3.8689079442521406e+00
5                                      3.8812907713517255e+00
6                                      9.6517123912457681e-01
7                                      9.6405598737060572e-01
8                                      9.6985722497566873e-01
9                                      9.6901770639569729e-01
10                                     9.6511218571424695e-01
11                                     3.7543730338592942e+00
12                                     3.3510353512597320e+00
13                                     9.3023408826127008e-01
14                                     9.3012530766111401e-01
15                                     9.7088516043409445e-01
16                                     9.7797070002577391e-01
17                                     6.9933227731522152e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698935833791559e+00
1                                      3.9118355025445641e+00
2                                      3.5876806564469321e+00
3                                      3.9137238592380754e+00
4                                      3.8689079442525172e+00
5                                      3.8812907713520195e+00
6                                      9.6517123912455116e-01
7                                      9.6405598737061426e-01
8                                      9.6985722497570415e-01
9                                      9.6901770639569285e-01
10                                     9.6511218571432078e-01
11                                     3.7543730338593653e+00
12                                     3.3510353512599735e+00
13                                     9.3023408826129339e-01
14                                     9.3012530766114598e-01
15                                     9.7088516043411943e-01
16                                     9.7797070002577624e-01
17                                     6.9933227731525704e-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 355
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671513066564155e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 355
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671513066564155e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8938016841012370e+01
   &eCorr [&Type "Double"]      -3.8562127162847770e+00
   &eXC [&Type "Double"]      -9.2794229557297143e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 355
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0031932100000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3397483688600005e+02
$End
$SCF_Timings
   &GeometryIndex 355
   &TOTAL [&Type "Double"]       1.5736514000000001e+01
   &PREP [&Type "Double"]       1.5463860000000000e+00
   &FOCK [&Type "Double"]       1.3993436000000001e+01
   &DENS [&Type "Double"]       7.4949000000000154e-02
   &ETOT [&Type "Double"]       4.3110999999999233e-02
   &POP [&Type "Double"]       2.9767120000000027e+00
   &TRAFO [&Type "Double"]       4.2141000000000872e-02
   &DIIS [&Type "Double"]       5.5734000000000172e-02
   &SOSCF [&Type "Double"]       2.5218300000000005e-01
   &XC [&Type "Double"]       8.4411670000000001e+00
   &FOCKSTART [&Type "Double"]       2.2567000000002446e-02
   &SOLV [&Type "Double"]       6.6203199999999995e-01
   &SOLV_INIT [&Type "Double"]       1.2835500000000000e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       8.5201000000004079e-02
   &INT_DENS [&Type "Double"]       8.0339999999996081e-02
   &INT_DENSIO [&Type "Double"]       3.5071859840000006e+03
   &INT_FUNC [&Type "Double"]       7.4320000000076547e-03
   &INT_POT [&Type "Double"]       8.4637000000004292e-02
   &INT_POTIO [&Type "Double"]       2.5860000000044181e-03
   &INT_SUM [&Type "Double"]       4.8499999999984666e-04
   &SPLITRIJ [&Type "Double"]       3.9301600000000225e-01
   &COSX [&Type "Double"]       4.8658440000000009e+00
$End
$VdW_Correction
   &GeometryIndex 355
   &vdW [&Type "Double"]      -3.3599731500889435e-02
$End
$Single_Point_Data
   &GeometryIndex 355
   &FinalEnergy [&Type "Double"]      -1.9671849063879165e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 355
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7247865583494377e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7419957057591862e+01
1                                      1.5428586650454321e+01
2                                     -8.8134198893517790e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4223291033151547e+01
1                                     -1.3521342971759040e+01
2                                      1.0146940925049877e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1966660244403151e+00
1                                      1.9072436786952807e+00
2                                      1.3335210356980975e-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 356
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.616064726422    4.166978599327    3.878494126396
              C     -3.317494730060    5.134974627171    3.053790173640
              C     -1.086257815950    3.775582319441    3.410458585456
              C     -1.194407741698    1.423772692928    4.598462714486
              C     -3.491073096777    0.449998319986    5.423659087031
              C     -5.705498850433    1.822503144631    5.067258295446
              H     -7.336715833346    5.233747086402    3.583714235311
              H     -7.495670355511    1.062830288635    5.702232701770
              H     -3.254279387595    6.954376231464    2.114168926048
              H      0.526757568633    0.345667206626    4.868235167936
              H     -3.554482676544   -1.380965778118    6.334216851992
              C      1.415719259538    4.855141681033    2.594682987150
              N      2.583158648313    6.456217157309    4.626563060097
              H      2.786152515891    5.390030749151    6.216131215948
              H      1.352995174714    7.856617185054    5.102144194089
              H      1.179053486135    6.061959581469    0.943732646518
              H      2.604563856483    3.531976365855    2.193002826804
              Cu     5.835438666190    7.977415139646    3.824040842204
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 356
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2671126575515945e-01
1                                     -2.0872917636681976e-01
2                                      1.4626554183068929e-01
3                                     -2.0799012464942912e-01
4                                     -1.2661766130380769e-01
5                                     -1.3543709277079330e-01
6                                      1.4236964529332408e-01
7                                      1.4445160129929802e-01
8                                      1.3650824432663500e-01
9                                      1.3677804603495858e-01
10                                     1.4235075293048682e-01
11                                    -1.1989006673439295e-01
12                                    -4.2627175429635145e-01
13                                     2.7490271134989563e-01
14                                     2.7560008512264078e-01
15                                     1.4646999661392779e-01
16                                     1.5372482696480239e-01
17                                     6.5222569011044129e-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 356
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3502040898895284e-01
1                                     -1.1163473593525541e-01
2                                     -1.5550426653235405e-01
3                                     -1.1090437065699010e-01
4                                     -1.3507090889643170e-01
5                                     -1.3427166325240680e-01
6                                      1.5053036122799535e-01
7                                      1.5045197736848981e-01
8                                      1.5261280827374069e-01
9                                      1.5299188009565945e-01
10                                     1.5054367294892235e-01
11                                    -2.0118537065821762e-01
12                                    -1.0986073003119934e-02
13                                     1.9765156143666496e-01
14                                     1.9755076819212736e-01
15                                     1.5473312258652017e-01
16                                     1.1525854174147077e-01
17                                     5.7225310405249985e-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 356
   &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                                      1.4095269457472479e+00
1                                      1.3852219545192939e+00
2                                      9.7349194392134430e-01
3                                      1.3361124289467812e+00
4                                      9.7740819957239422e-01
5                                      1.3431521343137345e+00
6                                      9.0440975279244906e-01
7                                      1.4057292969344151e+00
8                                      9.7758633354507296e-01
9                                      1.3876756280907971e+00
10                                     9.7333059606472450e-01
11                                     9.6775840032787730e-01
12                                     8.4721610357783261e-01
13                                     9.7815242052561835e-01
14                                     9.9474283596854651e-01
15                                     9.1011799855837661e-01
16                                     9.1143686894795239e-01
17                                     6.4911716212763593e-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                                      6.1267112657551657e+00
1                                      6.2087291763668242e+00
2                                      5.8537344581693178e+00
3                                      6.2079901246494273e+00
4                                      6.1266176613038086e+00
5                                      6.1354370927707915e+00
6                                      8.5763035470667592e-01
7                                      8.5554839870070221e-01
8                                      8.6349175567336456e-01
9                                      8.6322195396504164e-01
10                                     8.5764924706951318e-01
11                                     6.1198900667343965e+00
12                                     7.4262717542963479e+00
13                                     7.2509728865010459e-01
14                                     7.2439991487735944e-01
15                                     8.5353000338607243e-01
16                                     8.4627517303519828e-01
17                                     2.8347774309889544e+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                                     -1.2671126575516567e-01
1                                     -2.0872917636682420e-01
2                                      1.4626554183068219e-01
3                                     -2.0799012464942734e-01
4                                     -1.2661766130380858e-01
5                                     -1.3543709277079152e-01
6                                      1.4236964529332408e-01
7                                      1.4445160129929779e-01
8                                      1.3650824432663544e-01
9                                      1.3677804603495836e-01
10                                     1.4235075293048682e-01
11                                    -1.1989006673439651e-01
12                                    -4.2627175429634789e-01
13                                     2.7490271134989541e-01
14                                     2.7560008512264056e-01
15                                     1.4646999661392757e-01
16                                     1.5372482696480172e-01
17                                     6.5222569011045550e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697356070372857e+00
1                                      3.9112974438360251e+00
2                                      3.5878627198353303e+00
3                                      3.9128634704954575e+00
4                                      3.8685826001236272e+00
5                                      3.8813918829610525e+00
6                                      9.6517029536205923e-01
7                                      9.6406180724415269e-01
8                                      9.6986552717927854e-01
9                                      9.6886490668461434e-01
10                                     9.6510770897691356e-01
11                                     3.7545578805767574e+00
12                                     3.3502453397780521e+00
13                                     9.3031094260182590e-01
14                                     9.3015000538812687e-01
15                                     9.7096874205424322e-01
16                                     9.7985932477858628e-01
17                                     6.9951397592185316e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697356070372040e+00
1                                      3.9112974438359771e+00
2                                      3.5878627198352717e+00
3                                      3.9128634704955019e+00
4                                      3.8685826001234025e+00
5                                      3.8813918829610579e+00
6                                      9.6517029536201671e-01
7                                      9.6406180724418111e-01
8                                      9.6986552717928176e-01
9                                      9.6886490668463865e-01
10                                     9.6510770897688292e-01
11                                     3.7545578805766393e+00
12                                     3.3502453397778744e+00
13                                     9.3031094260179725e-01
14                                     9.3015000538809833e-01
15                                     9.7096874205421568e-01
16                                     9.7985932477855853e-01
17                                     6.9951397592193842e-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 356
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671474297622535e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 356
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671474297622535e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8944608013300510e+01
   &eCorr [&Type "Double"]      -3.8565434644200871e+00
   &eXC [&Type "Double"]      -9.2801151477720595e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 356
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033077500000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3365490970999997e+02
$End
$SCF_Timings
   &GeometryIndex 356
   &TOTAL [&Type "Double"]       9.2926549999999999e+00
   &PREP [&Type "Double"]       1.5557110000000001e+00
   &FOCK [&Type "Double"]       7.6735240000000005e+00
   &DENS [&Type "Double"]       1.1991800000000019e-01
   &ETOT [&Type "Double"]       6.2553000000002079e-02
   &POP [&Type "Double"]       9.9734700000000132e-01
   &TRAFO [&Type "Double"]       1.0307799999999956e-01
   &DIIS [&Type "Double"]       2.9106899999999980e-01
   &SOSCF [&Type "Double"]       2.2503699999999904e-01
   &XC [&Type "Double"]       1.7048579999999998e+00
   &FOCKSTART [&Type "Double"]       4.2544000000000803e-02
   &SOLV [&Type "Double"]       8.2939799999999853e-01
   &SOLV_INIT [&Type "Double"]       1.2265400000000004e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       9.3149000000003035e-02
   &INT_DENS [&Type "Double"]       9.4857000000016622e-02
   &INT_DENSIO [&Type "Double"]       2.3454990569999995e+03
   &INT_FUNC [&Type "Double"]       8.4150000000020597e-03
   &INT_POT [&Type "Double"]       9.5677999999990160e-02
   &INT_POTIO [&Type "Double"]       3.7790000000046398e-03
   &INT_SUM [&Type "Double"]       1.2500000000010836e-03
   &SPLITRIJ [&Type "Double"]       6.0678200000000326e-01
   &COSX [&Type "Double"]       4.8894900000000012e+00
$End
$VdW_Correction
   &GeometryIndex 356
   &vdW [&Type "Double"]      -3.3609826252580535e-02
$End
$Single_Point_Data
   &GeometryIndex 356
   &FinalEnergy [&Type "Double"]      -1.9671810395885061e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 356
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       1.6229657564706323e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.0518829953399865e-05
1                                     -4.4122345255278125e-05
2                                      2.2771017535967235e-05
3                                      4.4958865679587475e-05
4                                      8.5930910759010755e-05
5                                     -8.3240501517938746e-05
6                                      4.3219519885548434e-04
7                                     -3.5670186368878549e-04
8                                      2.1330794992696403e-05
9                                     -1.5070747113598743e-04
10                                    -3.6461446812744032e-05
11                                     8.8877004636225211e-05
12                                     4.3741030444894734e-05
13                                     2.2537493876613533e-05
14                                    -1.3783670229936505e-05
15                                    -2.4243124515728855e-05
16                                     3.5303279863882432e-05
17                                    -2.1278755042729885e-05
18                                     5.9455542767923629e-06
19                                     6.4460319994881683e-06
20                                    -6.7044692218411325e-06
21                                    -1.0426049286757087e-06
22                                    -1.8990058198128831e-06
23                                    -1.3768246170606951e-05
24                                    -2.0394472711134418e-06
25                                     1.9956624073297498e-06
26                                     6.8026457700901325e-06
27                                     6.4705146238354730e-06
28                                     2.3146078449605737e-05
29                                    -4.3965995036152124e-05
30                                    -2.1656492985164664e-06
31                                    -3.6015073405174110e-06
32                                    -1.4836221080986883e-05
33                                     7.4504947937673566e-02
34                                    -8.2881043830874898e-02
35                                    -2.4893274392226973e-02
36                                     6.5405889949549751e-05
37                                    -3.8503719933090873e-04
38                                    -1.6308382050676931e-04
39                                     1.8389256651504034e-05
40                                     2.0029881708381186e-05
41                                     1.1740543915780464e-06
42                                    -9.1090124611219994e-05
43                                     1.1161680968249980e-05
44                                     2.8417733357640601e-06
45                                     3.0595677154245950e-04
46                                    -2.4869081229943239e-04
47                                    -1.1473942312232146e-04
48                                    -7.5194810992471064e-02
49                                     8.3721550375021880e-02
50                                     2.5218170727666311e-02
51                                     5.8607024376649912e-05
52                                     2.9456321519221807e-05
53                                     6.7074549693162111e-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 357
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.615384638169    4.167881621427    3.880292100383
              C     -3.316689804356    5.135553673297    3.055650151903
              C     -1.085912693503    3.775087023463    3.410786599616
              C     -1.194601302769    1.422424804353    4.597023595598
              C     -3.491476244740    0.448809217023    5.421998170360
              C     -5.705416067099    1.822460153152    5.067266592916
              H     -7.335722402193    5.235527742910    3.586834273227
              H     -7.495706199435    1.063036463297    5.702219044288
              H     -3.253010999826    6.955560858038    2.117214181971
              H      0.526210125905    0.343510838588    4.866061809600
              H     -3.555337596869   -1.382770128535    6.331295026986
              C      1.417438596622    4.852492819800    2.594695406150
              N      2.581779904380    6.458562566059    4.625515524222
              H      2.782508685690    5.395486915635    6.217499981936
              H      1.351150791457    7.859858875128    5.096591661030
              H      1.179812460096    6.058343441937    0.942875482970
              H      2.607058507286    3.528978257788    2.196476182000
              Cu     5.835192839084    7.978017454652    3.824692853165
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 357
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2677350485751582e-01
1                                     -2.0886244641760143e-01
2                                      1.4629539971554806e-01
3                                     -2.0778096729147322e-01
4                                     -1.2678419464324175e-01
5                                     -1.3534850089907735e-01
6                                      1.4239177573645279e-01
7                                      1.4446326253255060e-01
8                                      1.3653145266607358e-01
9                                      1.3677271160661864e-01
10                                     1.4233418370155437e-01
11                                    -1.1978042267344780e-01
12                                    -4.2630723483097288e-01
13                                     2.7488394503861358e-01
14                                     2.7561647556528501e-01
15                                     1.4645258162477237e-01
16                                     1.5375716090227798e-01
17                                     6.5213832252329951e-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 357
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3502117636804822e-01
1                                     -1.1168999392954859e-01
2                                     -1.5547420464488759e-01
3                                     -1.1092087488701274e-01
4                                     -1.3507907663853125e-01
5                                     -1.3428709829234453e-01
6                                      1.5053733998230467e-01
7                                      1.5045277747342134e-01
8                                      1.5261443296298460e-01
9                                      1.5299660362013912e-01
10                                     1.5054070044713530e-01
11                                    -2.0079704062873827e-01
12                                    -1.1101228296352517e-02
13                                     1.9763284631634481e-01
14                                     1.9747889619644909e-01
15                                     1.5475958575311632e-01
16                                     1.1518539938255923e-01
17                                     5.7217211155067815e-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 357
   &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                                      1.4096921171962045e+00
1                                      1.3851905109213234e+00
2                                      9.7346113480548857e-01
3                                      1.3360356847127060e+00
4                                      9.7737070280519189e-01
5                                      1.3434144433061348e+00
6                                      9.0426391479738699e-01
7                                      1.4056516198121589e+00
8                                      9.7755505931709596e-01
9                                      1.3878039198269803e+00
10                                     9.7334895049029235e-01
11                                     9.6773175695135305e-01
12                                     8.4724894464599565e-01
13                                     9.7815854723411400e-01
14                                     9.9466988398448941e-01
15                                     9.1012362611751252e-01
16                                     9.1145034029293170e-01
17                                     6.4923295897128108e-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                                      6.1267735048575123e+00
1                                      6.2088624464175997e+00
2                                      5.8537046002844582e+00
3                                      6.2077809672914714e+00
4                                      6.1267841946432453e+00
5                                      6.1353485008990774e+00
6                                      8.5760822426354721e-01
7                                      8.5553673746744963e-01
8                                      8.6346854733392597e-01
9                                      8.6322728839338136e-01
10                                     8.5766581629844563e-01
11                                     6.1197804226734478e+00
12                                     7.4263072348309755e+00
13                                     7.2511605496138642e-01
14                                     7.2438352443471521e-01
15                                     8.5354741837522752e-01
16                                     8.4624283909772213e-01
17                                     2.8347861677476697e+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                                     -1.2677350485751226e-01
1                                     -2.0886244641759966e-01
2                                      1.4629539971554184e-01
3                                     -2.0778096729147144e-01
4                                     -1.2678419464324531e-01
5                                     -1.3534850089907735e-01
6                                      1.4239177573645279e-01
7                                      1.4446326253255037e-01
8                                      1.3653145266607403e-01
9                                      1.3677271160661864e-01
10                                     1.4233418370155437e-01
11                                    -1.1978042267344780e-01
12                                    -4.2630723483097555e-01
13                                     2.7488394503861358e-01
14                                     2.7561647556528479e-01
15                                     1.4645258162477248e-01
16                                     1.5375716090227787e-01
17                                     6.5213832252330306e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8699336080944047e+00
1                                      3.9112715110574356e+00
2                                      3.5879863422581693e+00
3                                      3.9129536466449117e+00
4                                      3.8687619460435370e+00
5                                      3.8813610641597984e+00
6                                      9.6517183720699140e-01
7                                      9.6405527605687236e-01
8                                      9.6987679861420761e-01
9                                      9.6885109661058078e-01
10                                     9.6511640641932683e-01
11                                     3.7545003549279494e+00
12                                     3.3504103311547038e+00
13                                     9.3032349193035291e-01
14                                     9.3017084489360835e-01
15                                     9.7094859680379897e-01
16                                     9.7990315598569544e-01
17                                     6.9966294419604225e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8699336080944029e+00
1                                      3.9112715110577945e+00
2                                      3.5879863422582163e+00
3                                      3.9129536466449606e+00
4                                      3.8687619460435689e+00
5                                      3.8813610641597860e+00
6                                      9.6517183720695099e-01
7                                      9.6405527605686459e-01
8                                      9.6987679861430398e-01
9                                      9.6885109661060476e-01
10                                     9.6511640641935026e-01
11                                     3.7545003549278979e+00
12                                     3.3504103311547340e+00
13                                     9.3032349193036501e-01
14                                     9.3017084489360013e-01
15                                     9.7094859680379431e-01
16                                     9.7990315598568434e-01
17                                     6.9966294419604935e-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 357
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671474236073557e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 357
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671474236073557e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8944406045642893e+01
   &eCorr [&Type "Double"]      -3.8565266177363826e+00
   &eXC [&Type "Double"]      -9.2800932663379271e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 357
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032522900000000e-01
   &NPoints [&Type "Integer"] 1699
   &SurfaceArea [&Type "Double"]       6.3362797183400005e+02
$End
$SCF_Timings
   &GeometryIndex 357
   &TOTAL [&Type "Double"]       9.6104579999999995e+00
   &PREP [&Type "Double"]       1.5400110000000000e+00
   &FOCK [&Type "Double"]       7.5623610000000001e+00
   &DENS [&Type "Double"]       8.4417000000000186e-02
   &ETOT [&Type "Double"]       4.8128999999998978e-02
   &POP [&Type "Double"]       1.3105250000000002e+00
   &TRAFO [&Type "Double"]       4.5067000000001300e-02
   &DIIS [&Type "Double"]       5.4317000000000171e-02
   &SOSCF [&Type "Double"]       2.8398100000000071e-01
   &XC [&Type "Double"]       1.1759089999999999e+00
   &FOCKSTART [&Type "Double"]       2.4900000000000810e-02
   &SOLV [&Type "Double"]       7.2331900000000271e-01
   &SOLV_INIT [&Type "Double"]       1.0580199999999995e-01
   &INT_BF [&Type "Double"]       9.5087000000011912e-02
   &INT_DENS [&Type "Double"]       8.4382999999989661e-02
   &INT_DENSIO [&Type "Double"]       1.9500090199999995e+03
   &INT_FUNC [&Type "Double"]       8.6740000000036233e-03
   &INT_POT [&Type "Double"]       8.8263000000006642e-02
   &INT_POTIO [&Type "Double"]       3.0099999999961824e-03
   &INT_SUM [&Type "Double"]       6.4899999999967761e-04
   &SPLITRIJ [&Type "Double"]       1.1272849999999999e+00
   &COSX [&Type "Double"]       5.0023419999999987e+00
$End
$VdW_Correction
   &GeometryIndex 357
   &vdW [&Type "Double"]      -3.3609456439021947e-02
$End
$Single_Point_Data
   &GeometryIndex 357
   &FinalEnergy [&Type "Double"]      -1.9671810330637948e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 357
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7251076520214954e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7435990120602188e+01
1                                      1.5409978068780347e+01
2                                     -8.8594642874212137e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4238505638363566e+01
1                                     -1.3503382358894733e+01
2                                      1.0179040129807069e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1974844822386217e+00
1                                      1.9065957098856146e+00
2                                      1.3195758423858550e-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 358
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613942355143    4.167273670527    3.879282678671
              C     -3.314933934429    5.134159951720    3.054592796984
              C     -1.084507384505    3.773296207001    3.410410078645
              C     -1.193866467147    1.421034017078    4.597379020048
              C     -3.491056390652    0.448203890042    5.422403612342
              C     -5.704642686756    1.822248204117    5.066988921562
              H     -7.334003353878    5.235219830900    3.585293959481
              H     -7.495177547833    1.063434185409    5.701980530606
              H     -3.250734122821    6.953855765705    2.115588306746
              H      0.526668365408    0.341812180291    4.866951743315
              H     -3.555438120185   -1.383073259826    6.332272629067
              C      1.419181591311    4.849872201482    2.594259225893
              N      2.583661603839    6.456318408126    4.624702096703
              H      2.783968839205    5.393700466281    6.217045348905
              H      1.353299592228    7.858044748561    5.095196801565
              H      1.182016324651    6.055254614940    0.942031204686
              H      2.583888551385    3.553390477057    2.204845505807
              Cu     5.837511456883    7.974777038600    3.823764177294
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 358
   &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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7                                                        1
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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                                     -1.2666520919924817e-01
1                                     -2.0894760428893200e-01
2                                      1.4520939702077129e-01
3                                     -2.0764089145493614e-01
4                                     -1.2664669707306242e-01
5                                     -1.3548622440374913e-01
6                                      1.4237716468817252e-01
7                                      1.4445357725669816e-01
8                                      1.3647849361825526e-01
9                                      1.3682774042670798e-01
10                                     1.4233729263144768e-01
11                                    -1.1797565032130208e-01
12                                    -4.2695761184125569e-01
13                                     2.7479992103522533e-01
14                                     2.7563185339218421e-01
15                                     1.4595754099914804e-01
16                                     1.5422292743884736e-01
17                                     6.5202398007535578e-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 358
   &NAtoms [&Type "Integer"] 18
   &ATNO [&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
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3504032523289933e-01
1                                     -1.1165233642515204e-01
2                                     -1.5393316656472766e-01
3                                     -1.1079177873018153e-01
4                                     -1.3509795230363242e-01
5                                     -1.3431805790130369e-01
6                                      1.5052842037784908e-01
7                                      1.5045067403489387e-01
8                                      1.5260075912402138e-01
9                                      1.5303656181018555e-01
10                                     1.5053963950903404e-01
11                                    -1.9706002105635712e-01
12                                    -1.0148945753940097e-02
13                                     1.9765863187481214e-01
14                                     1.9755825737008115e-01
15                                     1.5551074307453328e-01
16                                     1.0772064175016838e-01
17                                     5.7243825504296808e-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 358
   &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                                      1.4097235849389844e+00
1                                      1.3850794720609698e+00
2                                      9.7351324947063134e-01
3                                      1.3360448602571808e+00
4                                      9.7745879357282217e-01
5                                      1.3437181993987724e+00
6                                      9.0438768637011124e-01
7                                      1.4053302675834198e+00
8                                      9.7767147072873861e-01
9                                      1.3878677649580935e+00
10                                     9.7334821388982329e-01
11                                     9.6774989920102072e-01
12                                     8.4549787071178240e-01
13                                     9.7793196144995720e-01
14                                     9.9809356958485584e-01
15                                     9.1015632620450837e-01
16                                     9.1166716216487742e-01
17                                     6.4954526609341812e-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                                      6.1266652091992473e+00
1                                      6.2089476042889302e+00
2                                      5.8547906029792278e+00
3                                      6.2076408914549388e+00
4                                      6.1266466970730624e+00
5                                      6.1354862244037429e+00
6                                      8.5762283531182704e-01
7                                      8.5554642274330195e-01
8                                      8.6352150638174541e-01
9                                      8.6317225957329224e-01
10                                     8.5766270736855243e-01
11                                     6.1179756503213047e+00
12                                     7.4269576118412584e+00
13                                     7.2520007896477512e-01
14                                     7.2436814660781601e-01
15                                     8.5404245900085218e-01
16                                     8.4577707256115264e-01
17                                     2.8347976019924641e+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                                     -1.2666520919924729e-01
1                                     -2.0894760428893022e-01
2                                      1.4520939702077218e-01
3                                     -2.0764089145493880e-01
4                                     -1.2664669707306242e-01
5                                     -1.3548622440374292e-01
6                                      1.4237716468817296e-01
7                                      1.4445357725669805e-01
8                                      1.3647849361825459e-01
9                                      1.3682774042670776e-01
10                                     1.4233729263144757e-01
11                                    -1.1797565032130475e-01
12                                    -4.2695761184125836e-01
13                                     2.7479992103522488e-01
14                                     2.7563185339218399e-01
15                                     1.4595754099914782e-01
16                                     1.5422292743884736e-01
17                                     6.5202398007535933e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697626373274296e+00
1                                      3.9109257192826021e+00
2                                      3.5881780435692701e+00
3                                      3.9119054965479707e+00
4                                      3.8683854536006832e+00
5                                      3.8814092552037369e+00
6                                      9.6516936864637803e-01
7                                      9.6405967497368850e-01
8                                      9.6989186377863734e-01
9                                      9.6870522921612201e-01
10                                     9.6510879043998610e-01
11                                     3.7547928360554774e+00
12                                     3.3495274017546794e+00
13                                     9.3039355310176597e-01
14                                     9.3019246428273594e-01
15                                     9.7100556090023682e-01
16                                     9.8205380043370405e-01
17                                     6.9982511372963074e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697626373272609e+00
1                                      3.9109257192825178e+00
2                                      3.5881780435692443e+00
3                                      3.9119054965477593e+00
4                                      3.8683854536004896e+00
5                                      3.8814092552034767e+00
6                                      9.6516936864637037e-01
7                                      9.6405967497365286e-01
8                                      9.6989186377862635e-01
9                                      9.6870522921613622e-01
10                                     9.6510879043998787e-01
11                                     3.7547928360556284e+00
12                                     3.3495274017547310e+00
13                                     9.3039355310176342e-01
14                                     9.3019246428274915e-01
15                                     9.7100556090024914e-01
16                                     9.8205380043374468e-01
17                                     6.9982511372967338e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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2                                      0.0000000000000000e+00
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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 358
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671425630645822e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 358
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671425630645822e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8951178800822134e+01
   &eCorr [&Type "Double"]      -3.8568618290194543e+00
   &eXC [&Type "Double"]      -9.2808040629841585e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 358
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033775000000000e-01
   &NPoints [&Type "Integer"] 1699
   &SurfaceArea [&Type "Double"]       6.3335572435300003e+02
$End
$SCF_Timings
   &GeometryIndex 358
   &TOTAL [&Type "Double"]       7.1172380000000004e+00
   &PREP [&Type "Double"]       1.5844170000000000e+00
   &FOCK [&Type "Double"]       5.7796839999999996e+00
   &DENS [&Type "Double"]       8.1946000000001185e-02
   &ETOT [&Type "Double"]       4.0789000000000630e-02
   &POP [&Type "Double"]       9.3693700000000035e-01
   &TRAFO [&Type "Double"]       7.4868000000000379e-02
   &DIIS [&Type "Double"]       2.7053300000000036e-01
   &SOSCF [&Type "Double"]       1.0920099999999922e-01
   &XC [&Type "Double"]       1.0955420000000013e+00
   &FOCKSTART [&Type "Double"]       2.2234000000000753e-02
   &SOLV [&Type "Double"]       5.8919299999999941e-01
   &SOLV_INIT [&Type "Double"]       1.0862899999999986e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       5.8126999999998041e-02
   &INT_DENS [&Type "Double"]       5.5781000000000969e-02
   &INT_DENSIO [&Type "Double"]       1.5427932699999997e+03
   &INT_FUNC [&Type "Double"]       5.8199999999963836e-03
   &INT_POT [&Type "Double"]       5.3264999999996565e-02
   &INT_POTIO [&Type "Double"]       2.5269999999997239e-03
   &INT_SUM [&Type "Double"]       6.4299999999972712e-04
   &SPLITRIJ [&Type "Double"]       3.8838000000000017e-01
   &COSX [&Type "Double"]       4.1068590000000009e+00
$End
$VdW_Correction
   &GeometryIndex 358
   &vdW [&Type "Double"]      -3.3619420257225169e-02
$End
$Single_Point_Data
   &GeometryIndex 358
   &FinalEnergy [&Type "Double"]      -1.9671761824848395e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 358
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.0107965396381777e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.9084524159912002e-05
1                                     -4.2645159079064018e-05
2                                      2.1497845490064582e-05
3                                      4.7548207036839725e-05
4                                      8.7245485897692940e-05
5                                     -8.9543220231878856e-05
6                                      4.5303288030706658e-04
7                                     -3.7577286213321206e-04
8                                      3.8525299967264191e-05
9                                     -1.6619911138092766e-04
10                                    -3.1537611286869098e-05
11                                     9.1488364682975498e-05
12                                     4.9468786930236680e-05
13                                     2.4100194569606889e-05
14                                    -1.5773967742742834e-05
15                                    -2.8968365548698825e-05
16                                     3.4467590173068504e-05
17                                    -2.0488771061704799e-05
18                                     3.0870128713116887e-06
19                                     7.3649711728357469e-06
20                                    -7.5472416046233935e-06
21                                    -2.4376986965947119e-06
22                                    -3.1516411218156004e-06
23                                    -1.2394381280330052e-05
24                                    -1.5739163669256390e-06
25                                     3.1152097775766978e-06
26                                     6.9761508670469730e-06
27                                     9.7221759117246801e-06
28                                     2.6034110344958677e-05
29                                    -4.5454235836048514e-05
30                                    -1.6083680780422298e-06
31                                    -4.9546700366467650e-06
32                                    -1.3603328602370139e-05
33                                     9.2414652457810956e-02
34                                    -1.0284828052034688e-01
35                                    -3.0572432068529384e-02
36                                     4.9001011091081952e-05
37                                    -3.8173911744423573e-04
38                                    -1.6823740109178829e-04
39                                     2.1162042684844400e-05
40                                     2.1555084631134192e-05
41                                     2.2029897796313057e-06
42                                    -9.0019643200021124e-05
43                                     8.9058002744394596e-06
44                                     1.1595115654896779e-05
45                                     3.2753926074091623e-04
46                                    -2.5531045090572559e-04
47                                    -1.3883145220804354e-04
48                                    -9.3121462887087267e-02
49                                     1.0369452965992192e-01
50                                     3.0905603543196221e-02
51                                     6.6140795139159065e-05
52                                     3.6073725209897307e-05
53                                     6.4164273402876149e-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 359
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.613218184707    4.168186661276    3.881236842660
              C     -3.314139925760    5.134787693148    3.056550450439
              C     -1.084183710961    3.772824646707    3.410686553823
              C     -1.194021414441    1.419641709293    4.595783751515
              C     -3.491390950720    0.446938303844    5.420632380445
              C     -5.704481233685    1.822161338472    5.067035147924
              H     -7.332969573810    5.237018855384    3.588689742531
              H     -7.495114674199    1.063576650334    5.702018779459
              H     -3.249516358574    6.955119680632    2.118795555356
              H      0.526157845422    0.339590853791    4.864527589825
              H     -3.556204266383   -1.384992851621    6.329152199225
              C      1.420904071326    4.847203686277    2.594296391262
              N      2.582136378552    6.458849893769    4.623564070162
              H      2.779579041440    5.399657741587    6.218590570810
              H      1.351489652818    7.861831135970    5.088904771890
              H      1.182819905168    6.051458399441    0.941123073932
              H      2.586420061859    3.550317283263    2.208669183343
              Cu     5.837627298217    7.974650916445    3.824731583720
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 359
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                                                         0

0                                                        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                                     -1.2665523829134173e-01
1                                     -2.0912914319582665e-01
2                                      1.4531716651165105e-01
3                                     -2.0751878052099215e-01
4                                     -1.2675680588013005e-01
5                                     -1.3542672043974324e-01
6                                      1.4238287717882891e-01
7                                      1.4444813635552411e-01
8                                      1.3648638381151623e-01
9                                      1.3681027603702112e-01
10                                     1.4233142105411190e-01
11                                    -1.1782869857790246e-01
12                                    -4.2699705866529669e-01
13                                     2.7478299729561517e-01
14                                     2.7564448782867035e-01
15                                     1.4594647497277191e-01
16                                     1.5423386473866296e-01
17                                     6.5192835978726649e-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 359
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                                                         0

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

0                                     -1.3501799670783754e-01
1                                     -1.1169638387072478e-01
2                                     -1.5395913247519299e-01
3                                     -1.1081070898162082e-01
4                                     -1.3509399437594904e-01
5                                     -1.3430826220880387e-01
6                                      1.5053089770598760e-01
7                                      1.5044688120535721e-01
8                                      1.5259976018777877e-01
9                                      1.5304078072240856e-01
10                                     1.5053309742273935e-01
11                                    -1.9665865877503030e-01
12                                    -1.0260513773645563e-02
13                                     1.9764041163295931e-01
14                                     1.9748351652834484e-01
15                                     1.5553058275296916e-01
16                                     1.0764612551219976e-01
17                                     5.7235359749843440e-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 359
   &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                                      1.4098320808720433e+00
1                                      1.3850000536267004e+00
2                                      9.7351313081213764e-01
3                                      1.3359153325888409e+00
4                                      9.7744979911935137e-01
5                                      1.3439509256072573e+00
6                                      9.0422560904935756e-01
7                                      1.4052068292108684e+00
8                                      9.7766026636828085e-01
9                                      1.3880049451074037e+00
10                                     9.7336956390057516e-01
11                                     9.6774541230051936e-01
12                                     8.4550480915070159e-01
13                                     9.7794099022937619e-01
14                                     9.9802801858159684e-01
15                                     9.1016125752704014e-01
16                                     9.1168261748201818e-01
17                                     6.4967120712976456e-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                                      6.1266552382913408e+00
1                                      6.2091291431958293e+00
2                                      5.8546828334883534e+00
3                                      6.2075187805209904e+00
4                                      6.1267568058801309e+00
5                                      6.1354267204397450e+00
6                                      8.5761712282117086e-01
7                                      8.5555186364447600e-01
8                                      8.6351361618848421e-01
9                                      8.6318972396297855e-01
10                                     8.5766857894588844e-01
11                                     6.1178286985779007e+00
12                                     7.4269970586652967e+00
13                                     7.2521700270438461e-01
14                                     7.2435551217132932e-01
15                                     8.5405352502722809e-01
16                                     8.4576613526133748e-01
17                                     2.8348071640212726e+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                                     -1.2665523829134084e-01
1                                     -2.0912914319582931e-01
2                                      1.4531716651164661e-01
3                                     -2.0751878052099038e-01
4                                     -1.2675680588013094e-01
5                                     -1.3542672043974502e-01
6                                      1.4238287717882914e-01
7                                      1.4444813635552400e-01
8                                      1.3648638381151579e-01
9                                      1.3681027603702145e-01
10                                     1.4233142105411156e-01
11                                    -1.1782869857790068e-01
12                                    -4.2699705866529669e-01
13                                     2.7478299729561539e-01
14                                     2.7564448782867068e-01
15                                     1.4594647497277191e-01
16                                     1.5423386473866252e-01
17                                     6.5192835978727359e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698298891419984e+00
1                                      3.9108767766086991e+00
2                                      3.5880920825793421e+00
3                                      3.9120226339314126e+00
4                                      3.8684777868500717e+00
5                                      3.8814088329718803e+00
6                                      9.6517025534287193e-01
7                                      9.6405656780828375e-01
8                                      9.6990921182138889e-01
9                                      9.6870251863621015e-01
10                                     9.6511122173759345e-01
11                                     3.7546850369447773e+00
12                                     3.3496925257805472e+00
13                                     9.3040624656761495e-01
14                                     9.3021550796724839e-01
15                                     9.7098550587156085e-01
16                                     9.8210242909741552e-01
17                                     6.9998175972172305e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698298891417320e+00
1                                      3.9108767766086503e+00
2                                      3.5880920825792062e+00
3                                      3.9120226339314383e+00
4                                      3.8684777868500628e+00
5                                      3.8814088329714789e+00
6                                      9.6517025534286338e-01
7                                      9.6405656780823190e-01
8                                      9.6990921182145451e-01
9                                      9.6870251863621781e-01
10                                     9.6511122173763397e-01
11                                     3.7546850369446867e+00
12                                     3.3496925257805845e+00
13                                     9.3040624656763105e-01
14                                     9.3021550796725649e-01
15                                     9.7098550587153309e-01
16                                     9.8210242909741885e-01
17                                     6.9998175972173726e-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 359
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671425408288214e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 359
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671425408288214e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8951031515107189e+01
   &eCorr [&Type "Double"]      -3.8568468880348403e+00
   &eXC [&Type "Double"]      -9.2807878403142027e+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"]      -1.0032977500000000e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3331858029199998e+02
$End
$SCF_Timings
   &GeometryIndex 359
   &TOTAL [&Type "Double"]       7.3034809999999997e+00
   &PREP [&Type "Double"]       1.6347500000000001e+00
   &FOCK [&Type "Double"]       6.0976809999999979e+00
   &DENS [&Type "Double"]       7.1390000000000065e-02
   &ETOT [&Type "Double"]       4.5806000000001124e-02
   &POP [&Type "Double"]       8.3201799999999970e-01
   &TRAFO [&Type "Double"]       3.4513999999999712e-02
   &DIIS [&Type "Double"]       5.0326999999999789e-02
   &SOSCF [&Type "Double"]       2.6278699999999944e-01
   &XC [&Type "Double"]       1.2062650000000006e+00
   &FOCKSTART [&Type "Double"]       2.1109999999998630e-02
   &SOLV [&Type "Double"]       6.0747699999999893e-01
   &SOLV_INIT [&Type "Double"]       1.2244800000000011e-01
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       6.7397000000000595e-02
   &INT_DENS [&Type "Double"]       6.7831000000006192e-02
   &INT_DENSIO [&Type "Double"]       1.5929670910000000e+03
   &INT_FUNC [&Type "Double"]       7.4350000000023009e-03
   &INT_POT [&Type "Double"]       6.4257999999997928e-02
   &INT_POTIO [&Type "Double"]       2.7960000000049057e-03
   &INT_SUM [&Type "Double"]       1.5109999999984858e-03
   &SPLITRIJ [&Type "Double"]       4.1801000000000066e-01
   &COSX [&Type "Double"]       4.2313320000000010e+00
$End
$VdW_Correction
   &GeometryIndex 359
   &vdW [&Type "Double"]      -3.3619253135404988e-02
$End
$Single_Point_Data
   &GeometryIndex 359
   &FinalEnergy [&Type "Double"]      -1.9671761600819568e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 359
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7252211556560626e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7453136775216429e+01
1                                      1.5388703545096945e+01
2                                     -8.8908087830604832e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4255155153343019e+01
1                                     -1.3482640084074470e+01
2                                      1.0198795299138914e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1979816218734101e+00
1                                      1.9060634610224749e+00
2                                      1.3079865160784310e-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 360
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.611775054674    4.167577784539    3.880227955783
              C     -3.312382494112    5.133392668886    3.055496350008
              C     -1.082777534282    3.771032330399    3.410316332023
              C     -1.193287129269    1.418249534520    4.596145796415
              C     -3.490972379463    0.446331937634    5.421041763893
              C     -5.703708439713    1.821948582328    5.066758368712
              H     -7.331249129321    5.236710220953    3.587147596985
              H     -7.494587156488    1.063973866699    5.701779034164
              H     -3.247236795234    6.953413120049    2.117172694879
              H      0.526614952601    0.337890805866    4.865426492324
              H     -3.556307161362   -1.385296890308    6.330133992038
              C      1.422648227583    4.844580791262    2.593870206218
              N      2.584018570346    6.456603960275    4.622759512201
              H      2.781038433747    5.397871492552    6.218143607427
              H      1.353639549196    7.860013575176    5.087516664945
              H      1.185026589339    6.048366701351    0.940288777484
              H      2.563244604256    3.574753562224    2.216947041302
              Cu     5.839946308409    7.971408553606    3.823816451518
$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                                     -1.2658743809071638e-01
1                                     -2.0921433812929280e-01
2                                      1.4421729445056641e-01
3                                     -2.0726660343496128e-01
4                                     -1.2666053473224004e-01
5                                     -1.3552180912738976e-01
6                                      1.4237531843966766e-01
7                                      1.4444694367817146e-01
8                                      1.3644821323133760e-01
9                                      1.3687270550021313e-01
10                                     1.4233357966971127e-01
11                                    -1.1590912970837852e-01
12                                    -4.2766826674166847e-01
13                                     2.7470651754902420e-01
14                                     2.7566508527850364e-01
15                                     1.4545204798098288e-01
16                                     1.5448261583376444e-01
17                                     6.5182779835278382e-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                                     -1.3503799913689285e-01
1                                     -1.1164733660904247e-01
2                                     -1.5235227502959248e-01
3                                     -1.1066935931791200e-01
4                                     -1.3511133020227017e-01
5                                     -1.3434094339706171e-01
6                                      1.5052351156974386e-01
7                                      1.5044597461438380e-01
8                                      1.5258723503104799e-01
9                                      1.5308086516534092e-01
10                                     1.5053288877537607e-01
11                                    -1.9259286913941764e-01
12                                    -9.2553272435322853e-03
13                                     1.9767077600360961e-01
14                                     1.9757010846805312e-01
15                                     1.5633415947747409e-01
16                                     9.9635820914163453e-02
17                                     5.7262610005663461e-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"] 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                                      1.4098557056614414e+00
1                                      1.3849492444115437e+00
2                                      9.7355251756478578e-01
3                                      1.3360085773011230e+00
4                                      9.7751168190358817e-01
5                                      1.3442436574865517e+00
6                                      9.0419216994281049e-01
7                                      1.4048940777961485e+00
8                                      9.7776570251364070e-01
9                                      1.3880775924731701e+00
10                                     9.7337155604367054e-01
11                                     9.6774629556027603e-01
12                                     8.4363708745430455e-01
13                                     9.7770472512819895e-01
14                                     1.0018411707404244e+00
15                                     9.1018674303562119e-01
16                                     9.1189299409147018e-01
17                                     6.4996651712031173e-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                                      6.1265874380907155e+00
1                                      6.2092143381292910e+00
2                                      5.8557827055494318e+00
3                                      6.2072666034349657e+00
4                                      6.1266605347322454e+00
5                                      6.1355218091273924e+00
6                                      8.5762468156033211e-01
7                                      8.5555305632182832e-01
8                                      8.6355178676866284e-01
9                                      8.6312729449978698e-01
10                                     8.5766642033028884e-01
11                                     6.1159091297083776e+00
12                                     7.4276682667416711e+00
13                                     7.2529348245097602e-01
14                                     7.2433491472149647e-01
15                                     8.5454795201901712e-01
16                                     8.4551738416623534e-01
17                                     2.8348172201647195e+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                                     -1.2658743809071549e-01
1                                     -2.0921433812929102e-01
2                                      1.4421729445056819e-01
3                                     -2.0726660343496572e-01
4                                     -1.2666053473224537e-01
5                                     -1.3552180912739242e-01
6                                      1.4237531843966789e-01
7                                      1.4444694367817168e-01
8                                      1.3644821323133716e-01
9                                      1.3687270550021302e-01
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16                                     1.5448261583376466e-01
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                                                         0

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3                                      3.9109027615915988e+00
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7                                      9.6405897021675035e-01
8                                      9.6991478121784880e-01
9                                      9.6855941512171806e-01
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14                                     9.3023972196542415e-01
15                                     9.7102581037802527e-01
16                                     9.8458984914967385e-01
17                                     7.0012281100200369e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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15                                     9.7102581037803493e-01
16                                     9.8458984914965297e-01
17                                     7.0012281100200369e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
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$SCF_Energy
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                                                         0

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                                                         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
   &GeometryIndex 360
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$Single_Point_Data
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12                                     4.9150481996721048e-05
13                                     2.6864983434310148e-05
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              H      1.185798968477    6.044550944680    0.939375985919
              H      2.565632959426    3.571743043383    2.220944586580
              Cu     5.840525450528    7.970451982368    3.824970739448
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$SCF_Energy
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                                                         0

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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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                                                         0

0                                     -8.2375167301283270e-06
1                                      3.6037145067583509e-06
2                                     -3.3927725400187091e-06
3                                     -1.7171432384951047e-05
4                                     -2.3485895400164735e-05
5                                     -1.0523517101889297e-05
6                                     -4.7072699958098480e-05
7                                      7.9010927761241981e-05
8                                      1.1846431126412194e-05
9                                      6.3612378287837687e-06
10                                    -2.0225029121923206e-06
11                                     1.4311064935152394e-06
12                                     3.6819803804707420e-06
13                                     3.7954312902546087e-06
14                                    -9.5903006975493201e-06
15                                    -2.1063611430333757e-06
16                                     2.5951691726827100e-06
17                                    -1.3527230446465209e-05
18                                     2.2742289179503768e-06
19                                     3.6166581225756020e-07
20                                    -4.3975950529965473e-06
21                                    -1.0594910589061348e-06
22                                    -8.5582972729187734e-06
23                                    -8.5342985661837221e-06
24                                     1.1179898307725239e-05
25                                     2.6868401373366605e-06
26                                     4.6056443715049127e-06
27                                     2.9253618950439376e-06
28                                     2.0885722222914937e-07
29                                    -1.4047190769009174e-06
30                                    -1.3092966128365063e-06
31                                    -4.4686239158449716e-06
32                                    -1.0877797109334387e-05
33                                     1.1340276330067160e-01
34                                    -1.2617060610524319e-01
35                                    -3.6276982218890814e-02
36                                    -1.0102154268449236e-04
37                                     1.3680197682616551e-05
38                                    -4.9930425563003868e-06
39                                     1.4841739496910297e-05
40                                    -9.4722607052948971e-06
41                                     6.0044776954976521e-06
42                                     1.1890672292172639e-05
43                                    -7.5519276863221930e-06
44                                     3.2424019046978214e-05
45                                    -1.2696316380093227e-05
46                                     2.3887277392580406e-05
47                                     3.5662914314556139e-06
48                                    -1.1331621891738715e-01
49                                     1.2606845974120939e-01
50                                     3.6272479220552239e-02
51                                     5.0974907436757860e-05
52                                     2.7875426065954124e-05
53                                     1.1866192539600187e-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 363
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.609142495464    4.170198908449    3.886950028562
              C     -3.309653092095    5.135232416648    3.061936790872
              C     -1.081672804511    3.769163117380    3.410768796866
              C     -1.193575632745    1.413336893736    4.590503783605
              C     -3.491683793989    0.441827864552    5.415307507932
              C     -5.702853314645    1.821310996415    5.067221699453
              H     -7.327638360870    5.242233128933    3.598798734424
              H     -7.494069796487    1.064085790065    5.702197534627
              H     -3.243373952051    6.957480675124    2.127895460570
              H      0.525097351630    0.330166642320    4.856226682135
              H     -3.558351462569   -1.392059959316    6.319750021285
              C      1.426889958144    4.837834104541    2.594692332829
              N      2.578651003777    6.465492103300    4.618904800004
              H      2.763333144535    5.419034806586    6.223903487700
              H      1.348706328722    7.875196640262    5.064257833697
              H      1.188549121395    6.035772876806    0.936797240038
              H      2.570068539076    3.566492784257    2.230925460002
              Cu     5.842613219707    7.966022807953    3.827950443720
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 363
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2635274111050698e-01
1                                     -2.0991555872096335e-01
2                                      1.4464160447377861e-01
3                                     -2.0703567682619806e-01
4                                     -1.2664232020269228e-01
5                                     -1.3564823068913157e-01
6                                      1.4241316639823354e-01
7                                      1.4443252455146549e-01
8                                      1.3648513242854698e-01
9                                      1.3683126407684587e-01
10                                     1.4231425699026445e-01
11                                    -1.1552930676800521e-01
12                                    -4.2781199168002271e-01
13                                     2.7466439165500678e-01
14                                     2.7568938729594372e-01
15                                     1.4553652135328010e-01
16                                     1.5428791587276636e-01
17                                     6.5163966090177183e-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 363
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3500028269759579e-01
1                                     -1.1176445110590016e-01
2                                     -1.5241039851568683e-01
3                                     -1.1065783450206901e-01
4                                     -1.3509642700796043e-01
5                                     -1.3434283777433631e-01
6                                      1.5052975562382798e-01
7                                      1.5044072003218778e-01
8                                      1.5259991827587926e-01
9                                      1.5308143734390034e-01
10                                     1.5051864684157668e-01
11                                    -1.9174481176764147e-01
12                                    -9.5185713125518490e-03
13                                     1.9763072057871178e-01
14                                     1.9742234977439499e-01
15                                     1.5635915223493391e-01
16                                     9.9492698562646864e-02
17                                     5.7246021541608272e-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 363
   &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                                      1.4102966037002762e+00
1                                      1.3846930903618517e+00
2                                      9.7347120080842220e-01
3                                      1.3354545423057453e+00
4                                      9.7753211630135084e-01
5                                      1.3449359464814379e+00
6                                      9.0373097410202030e-01
7                                      1.4047346378467971e+00
8                                      9.7770925472177550e-01
9                                      1.3884157275063558e+00
10                                     9.7332509109509602e-01
11                                     9.6774332836711274e-01
12                                     8.4355162205694700e-01
13                                     9.7768933002268910e-01
14                                     1.0017845883364611e+00
15                                     9.1019291828707505e-01
16                                     9.1192519247346371e-01
17                                     6.5029682720095972e-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                                      6.1263527411105088e+00
1                                      6.2099155587209562e+00
2                                      5.8553583955262223e+00
3                                      6.2070356768261981e+00
4                                      6.1266423202026967e+00
5                                      6.1356482306891369e+00
6                                      8.5758683360176580e-01
7                                      8.5556747544853418e-01
8                                      8.6351486757145346e-01
9                                      8.6316873592315391e-01
10                                     8.5768574300973555e-01
11                                     6.1155293067680025e+00
12                                     7.4278119916800227e+00
13                                     7.2533560834499311e-01
14                                     7.2431061270405628e-01
15                                     8.5446347864671990e-01
16                                     8.4571208412723387e-01
17                                     2.8348360339098242e+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                                     -1.2635274111050876e-01
1                                     -2.0991555872095624e-01
2                                      1.4464160447377772e-01
3                                     -2.0703567682619806e-01
4                                     -1.2664232020269672e-01
5                                     -1.3564823068913689e-01
6                                      1.4241316639823420e-01
7                                      1.4443252455146582e-01
8                                      1.3648513242854654e-01
9                                      1.3683126407684609e-01
10                                     1.4231425699026445e-01
11                                    -1.1552930676800255e-01
12                                    -4.2781199168002271e-01
13                                     2.7466439165500689e-01
14                                     2.7568938729594372e-01
15                                     1.4553652135328010e-01
16                                     1.5428791587276613e-01
17                                     6.5163966090175762e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698388351022324e+00
1                                      3.9105434246668080e+00
2                                      3.5875986609590766e+00
3                                      3.9116864675048495e+00
4                                      3.8683172838613409e+00
5                                      3.8815663429105687e+00
6                                      9.6515274706679799e-01
7                                      9.6407063024031170e-01
8                                      9.6995653642202684e-01
9                                      9.6854756319443158e-01
10                                     9.6511299419854935e-01
11                                     3.7546957386368831e+00
12                                     3.3490542005309365e+00
13                                     9.3051202175891734e-01
14                                     9.3027606756951742e-01
15                                     9.7093759778175426e-01
16                                     9.8477970165944728e-01
17                                     7.0049445517301479e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698388351020689e+00
1                                      3.9105434246664137e+00
2                                      3.5875986609590056e+00
3                                      3.9116864675047074e+00
4                                      3.8683172838614013e+00
5                                      3.8815663429106486e+00
6                                      9.6515274706680476e-01
7                                      9.6407063024028949e-01
8                                      9.6995653642195201e-01
9                                      9.6854756319438129e-01
10                                     9.6511299419853225e-01
11                                     3.7546957386368609e+00
12                                     3.3490542005309205e+00
13                                     9.3051202175892056e-01
14                                     9.3027606756951986e-01
15                                     9.7093759778176070e-01
16                                     9.8477970165942708e-01
17                                     7.0049445517307163e-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 363
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671365444597523e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 363
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671365444597523e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8957763818301785e+01
   &eCorr [&Type "Double"]      -3.8571629026404501e+00
   &eXC [&Type "Double"]      -9.2814926720942239e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 363
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0032607400000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3289299322900001e+02
$End
$SCF_Timings
   &GeometryIndex 363
   &TOTAL [&Type "Double"]       5.6942780000000006e+00
   &PREP [&Type "Double"]       1.5185810000000000e+00
   &FOCK [&Type "Double"]       4.6014809999999997e+00
   &DENS [&Type "Double"]       5.6578000000000017e-02
   &ETOT [&Type "Double"]       2.9625999999999486e-02
   &POP [&Type "Double"]       9.6045899999999929e-01
   &TRAFO [&Type "Double"]       4.4275999999999982e-02
   &DIIS [&Type "Double"]       4.6771999999999814e-02
   &SOSCF [&Type "Double"]       1.7958399999999974e-01
   &XC [&Type "Double"]       8.1268200000000057e-01
   &FOCKSTART [&Type "Double"]       1.8113000000000046e-02
   &SOLV [&Type "Double"]       4.3148299999999962e-01
   &SOLV_INIT [&Type "Double"]       1.0985000000000000e-01
   &INT_BF [&Type "Double"]       4.4108000000002701e-02
   &INT_DENS [&Type "Double"]       4.4802000000000231e-02
   &INT_DENSIO [&Type "Double"]       9.3208357099999989e+02
   &INT_FUNC [&Type "Double"]       4.1489999999866356e-03
   &INT_POT [&Type "Double"]       4.5485000000006437e-02
   &INT_POTIO [&Type "Double"]       1.9240000000038116e-03
   &INT_SUM [&Type "Double"]       6.8700000000010419e-04
   &SPLITRIJ [&Type "Double"]       3.0657600000000063e-01
   &COSX [&Type "Double"]       3.4597709999999990e+00
$End
$VdW_Correction
   &GeometryIndex 363
   &vdW [&Type "Double"]      -3.3629886254779126e-02
$End
$Single_Point_Data
   &GeometryIndex 363
   &FinalEnergy [&Type "Double"]      -1.9671701743460071e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 363
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7241784999572420e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7480297495301603e+01
1                                      1.5345991560068507e+01
2                                     -8.8011228292711607e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4283743014329978e+01
1                                     -1.3439483264943117e+01
2                                      1.0096154502323365e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1965544809716242e+00
1                                      1.9065082951253896e+00
2                                      1.2950316730522038e-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 364
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607696144179    4.169588387889    3.885943936701
              C     -3.307890219990    5.133835989296    3.060893620680
              C     -1.080262530319    3.767368211383    3.410417168025
              C     -1.192840809322    1.411940501751    4.590883882584
              C     -3.491266945650    0.441216997718    5.415726893397
              C     -5.702080892320    1.821095005398    5.066947262228
              H     -7.325913626827    5.241923930063    3.597253438130
              H     -7.493544293062    1.064479563582    5.701953718838
              H     -3.241086107226    6.955773825424    2.126283930258
              H      0.525553863432    0.328461797694    4.857149526734
              H     -3.558458795077   -1.392369672443    6.320741401315
              C      1.428639377141    4.835208375215    2.594295229380
              N      2.580536174392    6.463243303763    4.618127367798
              H      2.764792293407    5.417251238753    6.223478407008
              H      1.350861498528    7.873369491804    5.062891387043
              H      1.190765317974    6.032677446061    0.935993641810
              H      2.546852578563    3.590979572603    2.238928775160
              Cu     5.844933222099    7.962778632059    3.827079051231
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 364
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2631655342035941e-01
1                                     -2.1001296763641442e-01
2                                      1.4355780529996576e-01
3                                     -2.0672530727255900e-01
4                                     -1.2656189677612240e-01
5                                     -1.3570102262448369e-01
6                                      1.4240621158964073e-01
7                                      1.4443590112893523e-01
8                                      1.3645474730488305e-01
9                                      1.3690174709784275e-01
10                                     1.4232209712487687e-01
11                                    -1.1337725148119215e-01
12                                    -4.2850483838497233e-01
13                                     2.7459757970194842e-01
14                                     2.7571372819887296e-01
15                                     1.4506338946193686e-01
16                                     1.5418653619519240e-01
17                                     6.5156009449166419e-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 364
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3500819014999710e-01
1                                     -1.1170705441792350e-01
2                                     -1.5073752579069577e-01
3                                     -1.1051471886716957e-01
4                                     -1.3511747698647802e-01
5                                     -1.3436819081623330e-01
6                                      1.5052290670255153e-01
7                                      1.5044031664168922e-01
8                                      1.5258899440098728e-01
9                                      1.5312369294774419e-01
10                                     1.5052009689574153e-01
11                                    -1.8733829266612378e-01
12                                    -8.4552034715814628e-03
13                                     1.9766585467500597e-01
14                                     1.9751445884168295e-01
15                                     1.5721803876343010e-01
16                                     9.0906122908077092e-02
17                                     5.7274617038900288e-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 364
   &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                                      1.4103269197463870e+00
1                                      1.3846619899759320e+00
2                                      9.7350283611389976e-01
3                                      1.3356685303731108e+00
4                                      9.7757576685651093e-01
5                                      1.3451758602662458e+00
6                                      9.0355830734294240e-01
7                                      1.4044614233031141e+00
8                                      9.7781596621215838e-01
9                                      1.3885119114539552e+00
10                                     9.7331639215197918e-01
11                                     9.6773555211125317e-01
12                                     8.4149940333813333e-01
13                                     9.7742115204468460e-01
14                                     1.0060952958513767e+00
15                                     9.1021398252434704e-01
16                                     9.1213108846582447e-01
17                                     6.5058060934510364e-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                                      6.1263165534203559e+00
1                                      6.2100129676364126e+00
2                                      5.8564421947000325e+00
3                                      6.2067253072725572e+00
4                                      6.1265618967761259e+00
5                                      6.1357010226244881e+00
6                                      8.5759378841035949e-01
7                                      8.5556409887106466e-01
8                                      8.6354525269511684e-01
9                                      8.6309825290215669e-01
10                                     8.5767790287512291e-01
11                                     6.1133772514811895e+00
12                                     7.4285048383849670e+00
13                                     7.2540242029805158e-01
14                                     7.2428627180112692e-01
15                                     8.5493661053806258e-01
16                                     8.4581346380480738e-01
17                                     2.8348439905508325e+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                                     -1.2631655342035586e-01
1                                     -2.1001296763641264e-01
2                                      1.4355780529996753e-01
3                                     -2.0672530727255722e-01
4                                     -1.2656189677612595e-01
5                                     -1.3570102262448813e-01
6                                      1.4240621158964051e-01
7                                      1.4443590112893534e-01
8                                      1.3645474730488316e-01
9                                      1.3690174709784331e-01
10                                     1.4232209712487709e-01
11                                    -1.1337725148118949e-01
12                                    -4.2850483838496700e-01
13                                     2.7459757970194842e-01
14                                     2.7571372819887308e-01
15                                     1.4506338946193742e-01
16                                     1.5418653619519262e-01
17                                     6.5156009449167485e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697933267869953e+00
1                                      3.9103493658797710e+00
2                                      3.5875183660926027e+00
3                                      3.9104875718980558e+00
4                                      3.8680270646950650e+00
5                                      3.8816447613506009e+00
6                                      9.6515534204697540e-01
7                                      9.6407048817407959e-01
8                                      9.6996476848953062e-01
9                                      9.6840668120362938e-01
10                                     9.6510920262006838e-01
11                                     3.7552290584025236e+00
12                                     3.3479697388250660e+00
13                                     9.3056627835263539e-01
14                                     9.3030289181091197e-01
15                                     9.7094649088043927e-01
16                                     9.8768277878094612e-01
17                                     7.0062312905386648e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697933267870734e+00
1                                      3.9103493658798598e+00
2                                      3.5875183660924392e+00
3                                      3.9104875718982504e+00
4                                      3.8680270646952275e+00
5                                      3.8816447613507323e+00
6                                      9.6515534204698694e-01
7                                      9.6407048817410268e-01
8                                      9.6996476848957325e-01
9                                      9.6840668120373830e-01
10                                     9.6510920262008204e-01
11                                     3.7552290584024428e+00
12                                     3.3479697388251655e+00
13                                     9.3056627835263950e-01
14                                     9.3030289181092174e-01
15                                     9.7094649088044305e-01
16                                     9.8768277878093591e-01
17                                     7.0062312905377411e-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 364
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671294196389510e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 364
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671294196389510e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8964884976889266e+01
   &eCorr [&Type "Double"]      -3.8575052425457779e+00
   &eXC [&Type "Double"]      -9.2822390219435050e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 364
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033701200000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3265908103300001e+02
$End
$SCF_Timings
   &GeometryIndex 364
   &TOTAL [&Type "Double"]       1.6107095000000001e+01
   &PREP [&Type "Double"]       1.5832710000000001e+00
   &FOCK [&Type "Double"]       1.4433593000000000e+01
   &DENS [&Type "Double"]       8.3132000000000872e-02
   &ETOT [&Type "Double"]       4.2109999999999648e-02
   &POP [&Type "Double"]       1.1995010000000015e+00
   &TRAFO [&Type "Double"]       8.0524000000000040e-02
   &DIIS [&Type "Double"]       2.6048600000000022e-01
   &SOSCF [&Type "Double"]       1.1693899999999857e-01
   &XC [&Type "Double"]       6.7408870000000025e+00
   &FOCKSTART [&Type "Double"]       2.9070000000001484e-02
   &SOLV [&Type "Double"]       7.2482800000000225e-01
   &SOLV_INIT [&Type "Double"]       9.9760999999999989e-02
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.3887000000001830e-02
   &INT_DENS [&Type "Double"]       8.2599999999996232e-02
   &INT_DENSIO [&Type "Double"]       2.9506718120000000e+03
   &INT_FUNC [&Type "Double"]       8.3570000000197098e-03
   &INT_POT [&Type "Double"]       8.4908000000002648e-02
   &INT_POTIO [&Type "Double"]       7.2579999999842215e-03
   &INT_SUM [&Type "Double"]       1.1129999999970330e-03
   &SPLITRIJ [&Type "Double"]       4.0307199999999854e-01
   &COSX [&Type "Double"]       5.6507879999999995e+00
$End
$VdW_Correction
   &GeometryIndex 364
   &vdW [&Type "Double"]      -3.3639531218822641e-02
$End
$Single_Point_Data
   &GeometryIndex 364
   &FinalEnergy [&Type "Double"]      -1.9671630591701698e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 364
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       2.9343362568326320e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -6.4512389009323311e-06
1                                     -1.4770052490152615e-05
2                                      8.3281908195270552e-06
3                                      3.3063529289071832e-05
4                                      2.0923619260347444e-05
5                                     -3.8488468886210500e-05
6                                      1.4324003975526092e-04
7                                     -1.0963362063871844e-04
8                                     -1.3760260216148031e-06
9                                     -6.2618025156765576e-05
10                                    -2.2013635004073826e-05
11                                     4.3624557231631539e-05
12                                     1.8055808475980935e-05
13                                     5.4332085782591026e-06
14                                    -1.8452745660754895e-07
15                                    -1.3237681668966806e-05
16                                     8.8542986859695735e-06
17                                    -1.1643430108294544e-05
18                                     3.3181173165658970e-06
19                                     2.5848434058262451e-06
20                                    -6.6851958391290199e-06
21                                    -7.6660280757623409e-07
22                                    -6.5739864123685681e-06
23                                    -1.2611250369075534e-05
24                                     3.8528886188448654e-06
25                                     6.6904521859008706e-06
26                                     1.1496393785068843e-06
27                                    -6.6362738909571373e-06
28                                     1.2516351109342677e-05
29                                    -2.0225631854289123e-05
30                                    -3.2440973730927007e-06
31                                    -6.1810461768788496e-06
32                                    -1.1429785431098390e-05
33                                     1.3554710307005910e-01
34                                    -1.5082768605292993e-01
35                                    -4.2966967427560634e-02
36                                    -1.8281144682435286e-06
37                                    -1.6126013364704844e-04
38                                    -4.9575819949663179e-05
39                                     2.0720619090330817e-05
40                                     7.6190232284768095e-06
41                                    -1.8843460324100936e-06
42                                    -5.2380605698969343e-05
43                                     1.1783499866982840e-05
44                                     1.2869220909589248e-05
45                                     1.1591973872233065e-04
46                                    -8.8818910043840852e-05
47                                    -3.1365389984715848e-05
48                                    -1.3579080102579169e-01
49                                     1.5113011758076109e-01
50                                     4.3076305654343471e-02
51                                     5.2689550662702255e-05
52                                     3.0414422924158568e-05
53                                     1.0159791161163488e-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 365
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.607501158338    4.169861236687    3.886851644655
              C     -3.307674093045    5.134187135865    3.062011899862
              C     -1.080161275094    3.767316193334    3.410800995827
              C     -1.192863940162    1.411403507533    4.590219877670
              C     -3.491354867680    0.440559362271    5.414792282367
              C     -5.702020902575    1.820867048471    5.066869476613
              H     -7.325642265201    5.242491843363    3.598787934362
              H     -7.493501346268    1.064237635663    5.701809343787
              H     -3.240770760931    6.956433384001    2.128035828730
              H      0.525453913275    0.327626810937    4.856072397590
              H     -3.558658182845   -1.393356802419    6.319119049686
              C      1.429230163002    4.834257385909    2.594484335734
              N      2.579918051532    6.464607956102    4.617517659409
              H      2.762162827445    5.420482971006    6.224343079630
              H      1.350643053781    7.875843818757    5.059416874916
              H      1.191217738624    6.030850834193    0.935441074705
              H      2.547667779000    3.589743604631    2.240826109200
              Cu     5.845749227040    7.961408671706    3.827588773578
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 365
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2627838535130920e-01
1                                     -2.1008896661139609e-01
2                                      1.4356257294306207e-01
3                                     -2.0665376092649357e-01
4                                     -1.2659576212010748e-01
5                                     -1.3567973832715996e-01
6                                      1.4240724032053154e-01
7                                      1.4442322415608588e-01
8                                      1.3646383189489697e-01
9                                      1.3689946735537328e-01
10                                     1.4230987041391630e-01
11                                    -1.1331852495383465e-01
12                                    -4.2850506542238431e-01
13                                     2.7459136870667300e-01
14                                     2.7571248792752967e-01
15                                     1.4507035451716610e-01
16                                     1.5417530039179428e-01
17                                     6.5150448508525471e-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 365
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3499245830014139e-01
1                                     -1.1171166420798873e-01
2                                     -1.5077323485677319e-01
3                                     -1.1053033876927110e-01
4                                     -1.3510938842909681e-01
5                                     -1.3435317287916870e-01
6                                      1.5052284763280277e-01
7                                      1.5043722414152183e-01
8                                      1.5258380077084599e-01
9                                      1.5313057478535630e-01
10                                     1.5051572815070902e-01
11                                    -1.8718260195353942e-01
12                                    -8.4903368682356373e-03
13                                     1.9766580241450860e-01
14                                     1.9747471363142255e-01
15                                     1.5722486082612996e-01
16                                     9.0881411254939537e-02
17                                     5.7270623265554477e-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 365
   &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                                      1.4104310563341818e+00
1                                      1.3845975752616606e+00
2                                      9.7350062285456140e-01
3                                      1.3355934113537891e+00
4                                      9.7756243786448771e-01
5                                      1.3453140373538377e+00
6                                      9.0345626227816156e-01
7                                      1.4044336264994333e+00
8                                      9.7779462840383780e-01
9                                      1.3885495136199619e+00
10                                     9.7332495870635016e-01
11                                     9.6774965177704708e-01
12                                     8.4149776993035152e-01
13                                     9.7742227302964235e-01
14                                     1.0060907462740938e+00
15                                     9.1021721767765940e-01
16                                     9.1214527789327216e-01
17                                     6.5065357783557809e-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                                      6.1262783853513110e+00
1                                      6.2100889666113943e+00
2                                      5.8564374270569406e+00
3                                      6.2066537609264998e+00
4                                      6.1265957621201075e+00
5                                      6.1356797383271608e+00
6                                      8.5759275967946857e-01
7                                      8.5557677584391356e-01
8                                      8.6353616810510303e-01
9                                      8.6310053264462616e-01
10                                     8.5769012958608370e-01
11                                     6.1133185249538329e+00
12                                     7.4285050654223888e+00
13                                     7.2540863129332633e-01
14                                     7.2428751207247044e-01
15                                     8.5492964548283401e-01
16                                     8.4582469960820572e-01
17                                     2.8348495514914749e+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                                     -1.2627838535131097e-01
1                                     -2.1008896661139431e-01
2                                      1.4356257294305941e-01
3                                     -2.0665376092649979e-01
4                                     -1.2659576212010748e-01
5                                     -1.3567973832716085e-01
6                                      1.4240724032053143e-01
7                                      1.4442322415608644e-01
8                                      1.3646383189489697e-01
9                                      1.3689946735537384e-01
10                                     1.4230987041391630e-01
11                                    -1.1331852495383288e-01
12                                    -4.2850506542238875e-01
13                                     2.7459136870667367e-01
14                                     2.7571248792752956e-01
15                                     1.4507035451716599e-01
16                                     1.5417530039179428e-01
17                                     6.5150448508525116e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8698357713182743e+00
1                                      3.9103626730063556e+00
2                                      3.5874384644736477e+00
3                                      3.9105849496368466e+00
4                                      3.8680735777785848e+00
5                                      3.8816092925359174e+00
6                                      9.6515447068113736e-01
7                                      9.6407300633852511e-01
8                                      9.6996869286794085e-01
9                                      9.6840399974958569e-01
10                                     9.6511238058819171e-01
11                                     3.7551353032197250e+00
12                                     3.3480573396787943e+00
13                                     9.3057426720794956e-01
14                                     9.3031309143321095e-01
15                                     9.7093438183914460e-01
16                                     9.8770384858796778e-01
17                                     7.0070245997666092e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8698357713184510e+00
1                                      3.9103626730064445e+00
2                                      3.5874384644737107e+00
3                                      3.9105849496370144e+00
4                                      3.8680735777786452e+00
5                                      3.8816092925359342e+00
6                                      9.6515447068118354e-01
7                                      9.6407300633852600e-01
8                                      9.6996869286800236e-01
9                                      9.6840399974961067e-01
10                                     9.6511238058820259e-01
11                                     3.7551353032198422e+00
12                                     3.3480573396787818e+00
13                                     9.3057426720795200e-01
14                                     9.3031309143319496e-01
15                                     9.7093438183916736e-01
16                                     9.8770384858798144e-01
17                                     7.0070245997664671e-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 365
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671293695805734e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 365
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671293695805734e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8964936274485254e+01
   &eCorr [&Type "Double"]      -3.8575022969980695e+00
   &eXC [&Type "Double"]      -9.2822438571483318e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 365
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033266500000000e-01
   &NPoints [&Type "Integer"] 1701
   &SurfaceArea [&Type "Double"]       6.3263427275100003e+02
$End
$SCF_Timings
   &GeometryIndex 365
   &TOTAL [&Type "Double"]       7.6703399999999995e+00
   &PREP [&Type "Double"]       1.5861689999999999e+00
   &FOCK [&Type "Double"]       6.2993209999999999e+00
   &DENS [&Type "Double"]       8.9081000000000188e-02
   &ETOT [&Type "Double"]       6.6978999999999012e-02
   &POP [&Type "Double"]       1.3162069999999986e+00
   &TRAFO [&Type "Double"]       4.0428000000000353e-02
   &DIIS [&Type "Double"]       5.0950999999999969e-02
   &SOSCF [&Type "Double"]       2.7394799999999941e-01
   &XC [&Type "Double"]       1.0690049999999998e+00
   &FOCKSTART [&Type "Double"]       3.0962000000000378e-02
   &SOLV [&Type "Double"]       6.9330099999999950e-01
   &SOLV_INIT [&Type "Double"]       1.1395599999999995e-01
   &SOLV_FINAL [&Type "Double"]       1.9999999985031991e-06
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       7.9421999999990778e-02
   &INT_DENS [&Type "Double"]       7.4337000000006093e-02
   &INT_DENSIO [&Type "Double"]       1.6478186790000000e+03
   &INT_FUNC [&Type "Double"]       7.1520000000044881e-03
   &INT_POT [&Type "Double"]       7.0249000000004891e-02
   &INT_POTIO [&Type "Double"]       2.8329999999967548e-03
   &INT_SUM [&Type "Double"]       1.1199999999997878e-03
   &SPLITRIJ [&Type "Double"]       4.2302400000000073e-01
   &COSX [&Type "Double"]       4.5089349999999975e+00
$End
$VdW_Correction
   &GeometryIndex 365
   &vdW [&Type "Double"]      -3.3639337687713183e-02
$End
$Single_Point_Data
   &GeometryIndex 365
   &FinalEnergy [&Type "Double"]      -1.9671630089182611e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 365
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7245222724661602e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7499698688528785e+01
1                                      1.5320629800440667e+01
2                                     -8.8403961898150951e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4302363642275683e+01
1                                     -1.3414702153126445e+01
2                                      1.0127041568365089e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1973350462531016e+00
1                                      1.9059276473142219e+00
2                                      1.2866453785499943e-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 366
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.606054751306    4.169249883916    3.885845779308
              C     -3.305910715895    5.132789361798    3.060970403394
              C     -1.078751040533    3.765519909116    3.410453092427
              C     -1.192130143291    1.410006193576    4.590604286412
              C     -3.490939498714    0.439948079766    5.415214541495
              C     -5.701249422871    1.820650701544    5.066595865009
              H     -7.323917052494    5.242181849297    3.597241282674
              H     -7.492977132517    1.064631483294    5.701565213763
              H     -3.238481628561    6.954724772204    2.126425529559
              H      0.525908961130    0.325921069244    4.857001140530
              H     -3.558767760405   -1.393666538233    6.320113757544
              C      1.430979811655    4.831629501768    2.594092888694
              N      2.581803071794    6.462357374964    4.616745147644
              H      2.763621003014    5.418699229626    6.223922335557
              H      1.352798687870    7.874013907310    5.058053718646
              H      1.193435183559    6.027752326461    0.934643076222
              H      2.524457617291    3.614251462746    2.248775238446
              Cu     5.848068771836    7.958162029614    3.826725340999
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 366
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2622891543532599e-01
1                                     -2.1026109898020096e-01
2                                      1.4251299563616104e-01
3                                     -2.0628537308938544e-01
4                                     -1.2648004822328840e-01
5                                     -1.3575585332650864e-01
6                                      1.4240727309284240e-01
7                                      1.4443043043408554e-01
8                                      1.3643388745440455e-01
9                                      1.3695282624230143e-01
10                                     1.4231944622240111e-01
11                                    -1.1070046669884892e-01
12                                    -4.2923292261994561e-01
13                                     2.7453197586245603e-01
14                                     2.7574468159127963e-01
15                                     1.4458739130377962e-01
16                                     1.5359870697478817e-01
17                                     6.5142506355945429e-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 366
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3501045407202827e-01
1                                     -1.1164741069780604e-01
2                                     -1.4903603853888114e-01
3                                     -1.1036840252833002e-01
4                                     -1.3512125399068431e-01
5                                     -1.3438288263110643e-01
6                                      1.5051840497729907e-01
7                                      1.5043817072778454e-01
8                                      1.5257468735237922e-01
9                                      1.5317175191839838e-01
10                                     1.5051720454587469e-01
11                                    -1.8238640872701595e-01
12                                    -7.3742179192226587e-03
13                                     1.9770480582293171e-01
14                                     1.9757471867345222e-01
15                                     1.5813890053734181e-01
16                                     8.1696292128956904e-02
17                                     5.7299213242110625e-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 366
   &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                                      1.4104276535928018e+00
1                                      1.3845715193257380e+00
2                                      9.7353078576812546e-01
3                                      1.3358539790112496e+00
4                                      9.7762014344640058e-01
5                                      1.3455037206683589e+00
6                                      9.0322195487347379e-01
7                                      1.4041488726348352e+00
8                                      9.7792869623353351e-01
9                                      1.3886453094735547e+00
10                                     9.7330886367153124e-01
11                                     9.6774208926032246e-01
12                                     8.3926576704793521e-01
13                                     9.7712685978896252e-01
14                                     1.0109680453450325e+00
15                                     9.1023575990061167e-01
16                                     9.1234517423350137e-01
17                                     6.5092984978502377e-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                                      6.1262289154353251e+00
1                                      6.2102610989801956e+00
2                                      5.8574870043638372e+00
3                                      6.2062853730893801e+00
4                                      6.1264800482232928e+00
5                                      6.1357558533265086e+00
6                                      8.5759272690715738e-01
7                                      8.5556956956591423e-01
8                                      8.6356611254559579e-01
9                                      8.6304717375769902e-01
10                                     8.5768055377759911e-01
11                                     6.1107004666988507e+00
12                                     7.4292329226199438e+00
13                                     7.2546802413754397e-01
14                                     7.2425531840872015e-01
15                                     8.5541260869622027e-01
16                                     8.4640129302521139e-01
17                                     2.8348574936440556e+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                                     -1.2622891543532511e-01
1                                     -2.1026109898019563e-01
2                                      1.4251299563616282e-01
3                                     -2.0628537308938011e-01
4                                     -1.2648004822329284e-01
5                                     -1.3575585332650864e-01
6                                      1.4240727309284262e-01
7                                      1.4443043043408577e-01
8                                      1.3643388745440421e-01
9                                      1.3695282624230098e-01
10                                     1.4231944622240089e-01
11                                    -1.1070046669885070e-01
12                                    -4.2923292261994384e-01
13                                     2.7453197586245603e-01
14                                     2.7574468159127985e-01
15                                     1.4458739130377973e-01
16                                     1.5359870697478861e-01
17                                     6.5142506355944363e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697484983200185e+00
1                                      3.9102199224283982e+00
2                                      3.5871414944761719e+00
3                                      3.9093031863596472e+00
4                                      3.8677364352590207e+00
5                                      3.8817161781938410e+00
6                                      9.6515406121286496e-01
7                                      9.6407242835335483e-01
8                                      9.6997457257207476e-01
9                                      9.6828424382456213e-01
10                                     9.6510695059554397e-01
11                                     3.7558686078496235e+00
12                                     3.3468505413855301e+00
13                                     9.3062091094892141e-01
14                                     9.3034101788808599e-01
15                                     9.7092301728069641e-01
16                                     9.9112088253655761e-01
17                                     7.0081321165731936e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697484983199946e+00
1                                      3.9102199224282188e+00
2                                      3.5871414944760041e+00
3                                      3.9093031863594883e+00
4                                      3.8677364352587347e+00
5                                      3.8817161781938321e+00
6                                      9.6515406121285441e-01
7                                      9.6407242835337226e-01
8                                      9.6997457257206099e-01
9                                      9.6828424382452116e-01
10                                     9.6510695059547968e-01
11                                     3.7558686078496271e+00
12                                     3.3468505413855105e+00
13                                     9.3062091094892030e-01
14                                     9.3034101788809354e-01
15                                     9.7092301728069330e-01
16                                     9.9112088253655140e-01
17                                     7.0081321165742594e-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 366
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671208317920959e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 366
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671208317920959e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8972375605401382e+01
   &eCorr [&Type "Double"]      -3.8578511643006150e+00
   &eXC [&Type "Double"]      -9.2830226769701994e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 366
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034219100000000e-01
   &NPoints [&Type "Integer"] 1698
   &SurfaceArea [&Type "Double"]       6.3240213771300000e+02
$End
$SCF_Timings
   &GeometryIndex 366
   &TOTAL [&Type "Double"]       1.2311987000000000e+01
   &PREP [&Type "Double"]       1.5735100000000000e+00
   &FOCK [&Type "Double"]       6.4774390000000004e+00
   &DENS [&Type "Double"]       8.3948999999999607e-02
   &ETOT [&Type "Double"]       4.5590999999999049e-02
   &POP [&Type "Double"]       1.7712520000000005e+00
   &TRAFO [&Type "Double"]       8.3663000000000931e-02
   &DIIS [&Type "Double"]       2.6574799999999943e-01
   &SOSCF [&Type "Double"]       1.1965100000000062e-01
   &XC [&Type "Double"]       1.2715170000000002e+00
   &FOCKSTART [&Type "Double"]       2.2275000000000489e-02
   &SOLV [&Type "Double"]       1.1741930000000003e+00
   &SOLV_INIT [&Type "Double"]       1.1923499999999998e-01
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       8.2752000000011261e-02
   &INT_DENS [&Type "Double"]       7.3549999999990234e-02
   &INT_DENSIO [&Type "Double"]       1.7961647479999997e+03
   &INT_FUNC [&Type "Double"]       7.8949999999995413e-03
   &INT_POT [&Type "Double"]       7.8644999999988752e-02
   &INT_POTIO [&Type "Double"]       3.0200000000113469e-03
   &INT_SUM [&Type "Double"]       6.6000000000032699e-04
   &SPLITRIJ [&Type "Double"]       4.2670200000000080e-01
   &COSX [&Type "Double"]       8.4882480000000005e+00
$End
$VdW_Correction
   &GeometryIndex 366
   &vdW [&Type "Double"]      -3.3648814779622657e-02
$End
$Single_Point_Data
   &GeometryIndex 366
   &FinalEnergy [&Type "Double"]      -1.9671544806068755e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 366
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       3.4755011348516079e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.4565169301180951e-05
1                                     -2.9561134791927684e-05
2                                      1.2342849480080040e-05
3                                      3.8934233888793875e-05
4                                      5.2562704464269826e-05
5                                     -5.4826030374083111e-05
6                                      2.6076873981759367e-04
7                                     -2.3075102044235930e-04
8                                      2.5741635428516767e-05
9                                     -1.2216837691290326e-04
10                                    -2.4913161548130664e-05
11                                     6.5404823112621627e-05
12                                     3.1379917176512200e-05
13                                     9.9245572776794286e-06
14                                    -4.3069222006707631e-06
15                                    -1.8677076986864296e-05
16                                     2.2244161500905462e-05
17                                    -1.5348350198770986e-05
18                                     3.4896813931256459e-06
19                                     2.9477310303499397e-06
20                                    -8.3395297642456170e-06
21                                    -1.2095625329534951e-06
22                                    -4.3972274656330453e-06
23                                    -1.3002124353493901e-05
24                                     3.8038969177314687e-07
25                                     3.9727502313248540e-06
26                                     1.1483610803263340e-06
27                                     8.1636586108781791e-07
28                                     1.7958922383933386e-05
29                                    -2.9131559760996049e-05
30                                    -2.2621764015809947e-06
31                                    -3.7748049117697856e-06
32                                    -1.1787292174664482e-05
33                                     1.6049031282775419e-01
34                                    -1.7868204984451305e-01
35                                    -5.0489279548272287e-02
36                                     2.6424376207281192e-05
37                                    -2.2079814334003285e-04
38                                    -7.3426056404237873e-05
39                                     2.4239355652293053e-05
40                                     1.6150666503301754e-05
41                                    -4.8577277132668545e-07
42                                    -7.1867376781103125e-05
43                                     8.6379371274650165e-06
44                                     1.1535438436080156e-05
45                                     2.0076617445031862e-04
46                                    -1.4349089689634967e-04
47                                    -8.4618658460676563e-05
48                                    -1.6089907150235608e-01
49                                     1.7917169039570335e-01
50                                     5.0657729627031620e-02
51                                     5.2308972828570130e-05
52                                     3.3645993791235401e-05
53                                     1.0649207436820514e-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 367
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.605823686706    4.169617783911    3.887042891258
              C     -3.305709427893    5.133284868366    3.062318472993
              C     -1.078694052624    3.765572366928    3.410836065236
              C     -1.192114349441    1.409437597346    4.589688404480
              C     -3.490964991430    0.439158865844    5.414027706507
              C     -5.701121188277    1.820341346039    5.066512739898
              H     -7.323616245339    5.242893402038    3.599293238269
              H     -7.492839799498    1.064236404676    5.701408422721
              H     -3.238189116236    6.955631013575    2.128591593580
              H      0.525840330491    0.325036814517    4.855603576298
              H     -3.558875869384   -1.394885972190    6.318051459352
              C      1.431807235705    4.830270478594    2.594268016486
              N      2.580954497970    6.464065730460    4.615933376173
              H      2.760010933845    5.422821545794    6.225023774928
              H      1.352531666954    7.877245311832    5.053426847599
              H      1.193841984407    6.025465725250    0.934086321680
              H      2.525593269268    3.612521243168    2.251242954304
              Cu     5.849262769749    7.956108071864    3.827632776557
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 367
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2628668550270561e-01
1                                     -2.1029218340460254e-01
2                                      1.4253213563234723e-01
3                                     -2.0618792237996697e-01
4                                     -1.2653843077630889e-01
5                                     -1.3568037994232185e-01
6                                      1.4238522089751915e-01
7                                      1.4442398673882650e-01
8                                      1.3643908571856223e-01
9                                      1.3694859269818904e-01
10                                     1.4230616414706820e-01
11                                    -1.1060712219108915e-01
12                                    -4.2924045327549454e-01
13                                     2.7451937660674808e-01
14                                     2.7574843702763852e-01
15                                     1.4459282468214552e-01
16                                     1.5357374730210027e-01
17                                     6.5136360602108212e-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 367
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3499027963533106e-01
1                                     -1.1165951686377884e-01
2                                     -1.4907666516088902e-01
3                                     -1.1038133351032364e-01
4                                     -1.3511483014041215e-01
5                                     -1.3437011988603675e-01
6                                      1.5051907731469016e-01
7                                      1.5043452860880935e-01
8                                      1.5257080085192010e-01
9                                      1.5317828248454102e-01
10                                     1.5051164592611654e-01
11                                    -1.8216941933171160e-01
12                                    -7.4271513333616923e-03
13                                     1.9770070278779828e-01
14                                     1.9752360298455351e-01
15                                     1.5814665991172516e-01
16                                     8.1658041684794624e-02
17                                     5.7294597330659158e-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 367
   &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                                      1.4104512162251941e+00
1                                      1.3844286827330736e+00
2                                      9.7361012347141818e-01
3                                      1.3357732541426066e+00
4                                      9.7761665267998665e-01
5                                      1.3456622341998770e+00
6                                      9.0309374998647562e-01
7                                      1.4041054401352973e+00
8                                      9.7790524498855824e-01
9                                      1.3886987887816458e+00
10                                     9.7331678944141053e-01
11                                     9.6774206062738322e-01
12                                     8.3927794661751109e-01
13                                     9.7711679649788930e-01
14                                     1.0109567369614640e+00
15                                     9.1024030093111385e-01
16                                     9.1235519963017864e-01
17                                     6.5101703347011008e-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                                      6.1262866855027003e+00
1                                      6.2102921834046025e+00
2                                      5.8574678643676510e+00
3                                      6.2061879223799652e+00
4                                      6.1265384307763098e+00
5                                      6.1356803799423263e+00
6                                      8.5761477910248041e-01
7                                      8.5557601326117316e-01
8                                      8.6356091428143744e-01
9                                      8.6305140730181096e-01
10                                     8.5769383585293157e-01
11                                     6.1106071221910945e+00
12                                     7.4292404532755016e+00
13                                     7.2548062339325226e-01
14                                     7.2425156297236137e-01
15                                     8.5540717531785460e-01
16                                     8.4642625269790006e-01
17                                     2.8348636393978918e+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                                     -1.2628668550270028e-01
1                                     -2.1029218340460254e-01
2                                      1.4253213563234901e-01
3                                     -2.0618792237996519e-01
4                                     -1.2653843077630977e-01
5                                     -1.3568037994232629e-01
6                                      1.4238522089751959e-01
7                                      1.4442398673882684e-01
8                                      1.3643908571856256e-01
9                                      1.3694859269818904e-01
10                                     1.4230616414706843e-01
11                                    -1.1060712219109448e-01
12                                    -4.2924045327550164e-01
13                                     2.7451937660674774e-01
14                                     2.7574843702763863e-01
15                                     1.4459282468214540e-01
16                                     1.5357374730209994e-01
17                                     6.5136360602108212e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697446769679944e+00
1                                      3.9101159646915820e+00
2                                      3.5870622349405092e+00
3                                      3.9094317713907243e+00
4                                      3.8678094421582392e+00
5                                      3.8815659640559339e+00
6                                      9.6516293913750317e-01
7                                      9.6406771583087292e-01
8                                      9.6997516279051821e-01
9                                      9.6827989357072397e-01
10                                     9.6511075555345349e-01
11                                     3.7557962501802020e+00
12                                     3.3469679307064091e+00
13                                     9.3063401367762189e-01
14                                     9.3035117744130069e-01
15                                     9.7090581394365927e-01
16                                     9.9115025482671792e-01
17                                     7.0091442748061183e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697446769681774e+00
1                                      3.9101159646918937e+00
2                                      3.5870622349407038e+00
3                                      3.9094317713906097e+00
4                                      3.8678094421580678e+00
5                                      3.8815659640559099e+00
6                                      9.6516293913757334e-01
7                                      9.6406771583086293e-01
8                                      9.6997516279062357e-01
9                                      9.6827989357070865e-01
10                                     9.6511075555339454e-01
11                                     3.7557962501802162e+00
12                                     3.3469679307064446e+00
13                                     9.3063401367763987e-01
14                                     9.3035117744129647e-01
15                                     9.7090581394367370e-01
16                                     9.9115025482670482e-01
17                                     7.0091442748061183e-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 367
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671208015996717e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 367
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9671208015996717e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8972347515040909e+01
   &eCorr [&Type "Double"]      -3.8578452327706882e+00
   &eXC [&Type "Double"]      -9.2830192747811594e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 367
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0033751900000000e-01
   &NPoints [&Type "Integer"] 1697
   &SurfaceArea [&Type "Double"]       6.3236872381100000e+02
$End
$SCF_Timings
   &GeometryIndex 367
   &TOTAL [&Type "Double"]       7.8310769999999996e+00
   &PREP [&Type "Double"]       1.6578830000000000e+00
   &FOCK [&Type "Double"]       6.5542009999999999e+00
   &DENS [&Type "Double"]       9.4146999999999537e-02
   &ETOT [&Type "Double"]       5.3156000000000425e-02
   &POP [&Type "Double"]       1.2722639999999998e+00
   &TRAFO [&Type "Double"]       4.0441000000001281e-02
   &DIIS [&Type "Double"]       5.4362999999999939e-02
   &SOSCF [&Type "Double"]       2.8484800000000066e-01
   &XC [&Type "Double"]       1.2942120000000013e+00
   &FOCKSTART [&Type "Double"]       2.2924000000000166e-02
   &SOLV [&Type "Double"]       6.8098699999999823e-01
   &SOLV_INIT [&Type "Double"]       1.2162099999999998e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       9.2132000000004766e-02
   &INT_DENS [&Type "Double"]       8.2636999999985861e-02
   &INT_DENSIO [&Type "Double"]       1.7240311789999996e+03
   &INT_FUNC [&Type "Double"]       8.5779999999986423e-03
   &INT_POT [&Type "Double"]       8.0937000000004033e-02
   &INT_POTIO [&Type "Double"]       3.2939999999967995e-03
   &INT_SUM [&Type "Double"]       6.1800000000022948e-04
   &SPLITRIJ [&Type "Double"]       4.1704800000000075e-01
   &COSX [&Type "Double"]       4.5267489999999997e+00
$End
$VdW_Correction
   &GeometryIndex 367
   &vdW [&Type "Double"]      -3.3648747327868614e-02
$End
$Single_Point_Data
   &GeometryIndex 367
   &FinalEnergy [&Type "Double"]      -1.9671544503469995e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 367
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7247085748923774e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7520398449086937e+01
1                                      1.5292731549287984e+01
2                                     -8.8633814907228614e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4322534113966555e+01
1                                     -1.3387282968414446e+01
2                                      1.0143356790832398e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1978643351203822e+00
1                                      1.9054485808735375e+00
2                                      1.2799753001095371e-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 368
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.604377098954    4.169005528485    3.886037395481
              C     -3.303945292923    5.131885700478    3.061279115296
              C     -1.077283624833    3.763774608906    3.410492668442
              C     -1.191381495722    1.408039154068    4.590077914322
              C     -3.490551150574    0.438546924248    5.414453321543
              C     -5.700350679992    1.820124459015    5.066240116598
              H     -7.321890412978    5.242582602550    3.597745121501
              H     -7.492317004057    1.064630110328    5.701163899195
              H     -3.235898324091    6.953920662976    2.126982987455
              H      0.526293973044    0.323329962339    4.856539250071
              H     -3.558987854978   -1.395196050057    6.319049982212
              C      1.433557338874    4.827640307990    2.593883578864
              N      2.582839481732    6.461813271749    4.615167024918
              H      2.761468099074    5.421037831493    6.224608355511
              H      1.354688014024    7.875412179838    5.052067950199
              H      1.196061119219    6.022364090956    0.933295239173
              H      2.502387112081    3.637052294043    2.259125283465
              Cu     5.851581762616    7.952858958606    3.826779434074
$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
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.2622878666635984e-01
1                                     -2.1044810729814500e-01
2                                      1.4131978598405492e-01
3                                     -2.0568162081913854e-01
4                                     -1.2641880429668984e-01
5                                     -1.3574199119943131e-01
6                                      1.4238964240416041e-01
7                                      1.4442292812477220e-01
8                                      1.3642500969060101e-01
9                                      1.3700722677725596e-01
10                                     1.4231611506020969e-01
11                                    -1.0737713419532291e-01
12                                    -4.2999921968295407e-01
13                                     2.7447065095449230e-01
14                                     2.7578609660636044e-01
15                                     1.4409842749386326e-01
16                                     1.5237507009649720e-01
17                                     6.5128471096526042e-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
16                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

0                                     -1.3498966917133171e-01
1                                     -1.1158045499674962e-01
2                                     -1.4731200749125328e-01
3                                     -1.1021596613057394e-01
4                                     -1.3511473045431632e-01
5                                     -1.3437835761065031e-01
6                                      1.5051298656551526e-01
7                                      1.5043301353886851e-01
8                                      1.5256119711100824e-01
9                                      1.5321955691630007e-01
10                                     1.5051174682135515e-01
11                                    -1.7696571873503242e-01
12                                    -6.2496372969054192e-03
13                                     1.9774475460180674e-01
14                                     1.9762892646383079e-01
15                                     1.5911767343845296e-01
16                                     7.1846804519925422e-02
17                                     5.7322988190918878e-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 368
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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                                      1.4105047047357946e+00
1                                      1.3844073898807114e+00
2                                      9.7361638181998023e-01
3                                      1.3361609038294937e+00
4                                      9.7764150731843180e-01
5                                      1.3458278556463219e+00
6                                      9.0280385481044290e-01
7                                      1.4038508632835465e+00
8                                      9.7802035470518855e-01
9                                      1.3888089624412852e+00
10                                     9.7328925224194318e-01
11                                     9.6774253048305958e-01
12                                     8.3683894805097980e-01
13                                     9.7678772808548375e-01
14                                     1.0165322302050874e+00
15                                     9.1025482867848140e-01
16                                     9.1254741957563523e-01
17                                     6.5129165683578560e-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                                      6.1262287866663589e+00
1                                      6.2104481072981503e+00
2                                      5.8586802140159424e+00
3                                      6.2056816208191394e+00
4                                      6.1264188042966907e+00
5                                      6.1357419911994340e+00
6                                      8.5761035759583926e-01
7                                      8.5557707187522825e-01
8                                      8.6357499030939833e-01
9                                      8.6299277322274492e-01
10                                     8.5768388493979009e-01
11                                     6.1073771341953194e+00
12                                     7.4299992196829541e+00
13                                     7.2552934904550725e-01
14                                     7.2421390339364033e-01
15                                     8.5590157250613697e-01
16                                     8.4762492990350280e-01
17                                     2.8348715289034747e+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
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                                     -1.2622878666635895e-01
1                                     -2.1044810729815033e-01
2                                      1.4131978598405759e-01
3                                     -2.0568162081913943e-01
4                                     -1.2641880429669072e-01
5                                     -1.3574199119943398e-01
6                                      1.4238964240416074e-01
7                                      1.4442292812477175e-01
8                                      1.3642500969060167e-01
9                                      1.3700722677725508e-01
10                                     1.4231611506020991e-01
11                                    -1.0737713419531936e-01
12                                    -4.2999921968295407e-01
13                                     2.7447065095449275e-01
14                                     2.7578609660635967e-01
15                                     1.4409842749386303e-01
16                                     1.5237507009649720e-01
17                                     6.5128471096525331e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697205933952645e+00
1                                      3.9101041162920636e+00
2                                      3.5867669077453233e+00
3                                      3.9080148322382700e+00
4                                      3.8675112874439499e+00
5                                      3.8816775240790680e+00
6                                      9.6516213453124933e-01
7                                      9.6407105758902145e-01
8                                      9.6997131860947150e-01
9                                      9.6817373828433395e-01
10                                     9.6510576043427188e-01
11                                     3.7568856073049552e+00
12                                     3.3456489317057603e+00
13                                     9.3067208056503781e-01
14                                     9.3037916380287289e-01
15                                     9.7086563851279550e-01
16                                     9.9519175269305205e-01
17                                     7.0101570255115320e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697205933954324e+00
1                                      3.9101041162921870e+00
2                                      3.5867669077454387e+00
3                                      3.9080148322382895e+00
4                                      3.8675112874441693e+00
5                                      3.8816775240792882e+00
6                                      9.6516213453125166e-01
7                                      9.6407105758904577e-01
8                                      9.6997131860949126e-01
9                                      9.6817373828429831e-01
10                                     9.6510576043430796e-01
11                                     3.7568856073050449e+00
12                                     3.3456489317058011e+00
13                                     9.3067208056503770e-01
14                                     9.3037916380287666e-01
15                                     9.7086563851281760e-01
16                                     9.9519175269305937e-01
17                                     7.0101570255108214e-01
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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4                                      0.0000000000000000e+00
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7                                      0.0000000000000000e+00
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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 368
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671106977049808e+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"]      -1.9671106977049808e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8980082835603184e+01
   &eCorr [&Type "Double"]      -3.8581998648281721e+00
   &eXC [&Type "Double"]      -9.2838282700431350e+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"]      -1.0034393599999999e-01
   &NPoints [&Type "Integer"] 1696
   &SurfaceArea [&Type "Double"]       6.3214104089299997e+02
$End
$SCF_Timings
   &GeometryIndex 368
   &TOTAL [&Type "Double"]       1.8395240999999999e+01
   &PREP [&Type "Double"]       1.5908950000000002e+00
   &FOCK [&Type "Double"]       1.0939793000000002e+01
   &DENS [&Type "Double"]       1.2229400000000190e-01
   &ETOT [&Type "Double"]       6.9057000000002589e-02
   &POP [&Type "Double"]       1.6826369999999997e+00
   &TRAFO [&Type "Double"]       8.6587999999999887e-02
   &DIIS [&Type "Double"]       2.7144999999999975e-01
   &SOSCF [&Type "Double"]       2.7281200000000183e-01
   &XC [&Type "Double"]       8.3025120000000001e+00
   &FOCKSTART [&Type "Double"]       2.9968000000001771e-02
   &SOLV [&Type "Double"]       2.9255779999999976e+00
   &SOLV_INIT [&Type "Double"]       1.0649700000000006e-01
   &INT_PREP [&Type "Double"]       2.9999999995311555e-06
   &INT_BF [&Type "Double"]       1.0451000000001454e-01
   &INT_DENS [&Type "Double"]       1.0072900000000296e-01
   &INT_DENSIO [&Type "Double"]       3.4908642810000001e+03
   &INT_FUNC [&Type "Double"]       9.5719999999976935e-03
   &INT_POT [&Type "Double"]       9.1551999999988087e-02
   &INT_POTIO [&Type "Double"]       6.3860000000168782e-03
   &INT_SUM [&Type "Double"]       1.3489999999998226e-03
   &SPLITRIJ [&Type "Double"]       6.4309500000000130e-01
   &COSX [&Type "Double"]       5.1389709999999997e+00
$End
$VdW_Correction
   &GeometryIndex 368
   &vdW [&Type "Double"]      -3.3658047155297501e-02
$End
$Single_Point_Data
   &GeometryIndex 368
   &FinalEnergy [&Type "Double"]      -1.9671443557521361e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 368
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.0821464708425564e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -1.8493887063657677e-05
1                                     -3.2735522363107526e-05
2                                      1.3668568479811766e-05
3                                      2.8987582803198563e-05
4                                      6.5950447933199583e-05
5                                     -6.3722443644288702e-05
6                                      3.0381841503762815e-04
7                                     -2.8022712992799867e-04
8                                      5.2215761638007668e-05
9                                     -1.5525738465418828e-04
10                                    -2.8390086805499953e-05
11                                     7.6216549332310993e-05
12                                     3.7557673176207939e-05
13                                     1.6909383802796738e-05
14                                    -9.0244077523085348e-06
15                                    -2.1613271633190141e-05
16                                     2.6858200727054979e-05
17                                    -1.7596456169876869e-05
18                                     3.2900008463842461e-06
19                                     2.8832766351417612e-06
20                                    -9.5905186975592707e-06
21                                    -8.5374336525453811e-07
22                                    -4.0450260149940524e-06
23                                    -1.3063677091843239e-05
24                                    -1.3325471668166505e-06
25                                     1.0591238016140116e-06
26                                     2.2194195282942660e-06
27                                     6.1262792635226955e-06
28                                     2.0769994100399889e-05
29                                    -3.2306889366324183e-05
30                                    -9.4462120303155639e-07
31                                    -3.6782663354319135e-06
32                                    -1.0649647958609076e-05
33                                     1.8853339700844013e-01
34                                    -2.1002339864245403e-01
35                                    -5.8793990597361158e-02
36                                     2.8062988691628923e-05
37                                    -2.2636377259914150e-04
38                                    -7.8516451900608952e-05
39                                     2.6728003643016016e-05
40                                     1.9807133798206423e-05
41                                     8.8098672239409100e-08
42                                    -7.8004495533829364e-05
43                                     6.7503828206131830e-06
44                                     1.7728707308682060e-05
45                                     2.3893556122832674e-04
46                                    -1.5783637672880609e-04
47                                    -1.2167825635777155e-04
48                                    -1.8898256058866506e-01
49                                     2.1055826083424309e-01
50                                     5.8976422628321958e-02
51                                     5.2157084129546695e-05
52                                     3.7425763483475444e-05
53                                     1.1579481784958315e-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 369
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   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -3.303771369550    5.132462346034    3.062740340284
              C     -1.077271290851    3.763905759236    3.410824956034
              C     -1.191307846969    1.407473558420    4.588975543820
              C     -3.490477844116    0.437671569398    5.413121343624
              C     -5.700137886300    1.819741978238    5.066187034085
              H     -7.321586611629    5.243313315337    3.600122074819
              H     -7.492066600436    1.064112156522    5.701062428217
              H     -3.235670381337    6.954972123161    2.129366712260
              H      0.526295022781    0.322458588470    4.854867048238
              H     -3.558950958120   -1.396559750733    6.316725870907
              C      1.434399913184    4.826189324661    2.594089383018
              N      2.581815930503    6.463742377748    4.614231430983
              H      2.756974573630    5.425771644736    6.225905429800
              H      1.354506463495    7.879296932545    5.046556295980
              H      1.196460338440    6.019826249315    0.932719097396
              H      2.503579751497    3.635162590631    2.262020396883
              Cu     5.853225958624    7.949896556469    3.828069164547
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 369
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2619409670084725e-01
1                                     -2.1059545679805680e-01
2                                      1.4148876943873567e-01
3                                     -2.0564642629582952e-01
4                                     -1.2647488272277130e-01
5                                     -1.3574424390538820e-01
6                                      1.4239077977194414e-01
7                                      1.4442078357497112e-01
8                                      1.3642404252808316e-01
9                                      1.3700124208388853e-01
10                                     1.4230663701288515e-01
11                                    -1.0726867065213508e-01
12                                    -4.3001839224870331e-01
13                                     2.7445588742259219e-01
14                                     2.7579503426040219e-01
15                                     1.4412460794408555e-01
16                                     1.5231023082862483e-01
17                                     6.5122415445732074e-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
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3497388957793266e-01
1                                     -1.1158907959571351e-01
2                                     -1.4732630686631065e-01
3                                     -1.1022799377898984e-01
4                                     -1.3512312467650478e-01
5                                     -1.3438407194248825e-01
6                                      1.5051539660894309e-01
7                                      1.5043197048458823e-01
8                                      1.5256050723539527e-01
9                                      1.5322692144217043e-01
10                                     1.5050775715375031e-01
11                                    -1.7674989782417416e-01
12                                    -6.3090109166052954e-03
13                                     1.9774057559578062e-01
14                                     1.9757856687646369e-01
15                                     1.5912592824507166e-01
16                                     7.1807786961574305e-02
17                                     5.7318796457484567e-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"] 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                                      1.4105683431301999e+00
1                                      1.3843213385531561e+00
2                                      9.7363472573733456e-01
3                                      1.3360771934287616e+00
4                                      9.7764488582640885e-01
5                                      1.3460120324708713e+00
6                                      9.0263529859113345e-01
7                                      1.4038091107044488e+00
8                                      9.7800125539664839e-01
9                                      1.3888952685789289e+00
10                                     9.7329553266055169e-01
11                                     9.6774286332391291e-01
12                                     8.3683514044162333e-01
13                                     9.7677726287679834e-01
14                                     1.0165397995338727e+00
15                                     9.1025909391627902e-01
16                                     9.1255642866715680e-01
17                                     6.5137972647909259e-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                                      6.1261940967008464e+00
1                                      6.2105954567980524e+00
2                                      5.8585112305612670e+00
3                                      6.2056464262958322e+00
4                                      6.1264748827227686e+00
5                                      6.1357442439053864e+00
6                                      8.5760922022805608e-01
7                                      8.5557921642502921e-01
8                                      8.6357595747191707e-01
9                                      8.6299875791611202e-01
10                                     8.5769336298711485e-01
11                                     6.1072686706521342e+00
12                                     7.4300183922487042e+00
13                                     7.2554411257740759e-01
14                                     7.2420496573959736e-01
15                                     8.5587539205591490e-01
16                                     8.4768976917137540e-01
17                                     2.8348775845542669e+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                                     -1.2619409670084636e-01
1                                     -2.1059545679805236e-01
2                                      1.4148876943873301e-01
3                                     -2.0564642629583219e-01
4                                     -1.2647488272276863e-01
5                                     -1.3574424390538642e-01
6                                      1.4239077977194392e-01
7                                      1.4442078357497079e-01
8                                      1.3642404252808293e-01
9                                      1.3700124208388798e-01
10                                     1.4230663701288515e-01
11                                    -1.0726867065213419e-01
12                                    -4.3001839224870420e-01
13                                     2.7445588742259241e-01
14                                     2.7579503426040264e-01
15                                     1.4412460794408510e-01
16                                     1.5231023082862460e-01
17                                     6.5122415445733139e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8697162190825098e+00
1                                      3.9101235059143793e+00
2                                      3.5865889669573168e+00
3                                      3.9082211894012229e+00
4                                      3.8675889754182498e+00
5                                      3.8816676248491930e+00
6                                      9.6516255184471234e-01
7                                      9.6406934538636557e-01
8                                      9.6998576396581904e-01
9                                      9.6817341276722013e-01
10                                     9.6510920047466620e-01
11                                     3.7567609479322890e+00
12                                     3.3457523908402536e+00
13                                     9.3068695869098916e-01
14                                     9.3038562553676807e-01
15                                     9.7084427287134023e-01
16                                     9.9523048462798580e-01
17                                     7.0111489840713404e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8697162190823837e+00
1                                      3.9101235059145862e+00
2                                      3.5865889669576170e+00
3                                      3.9082211894013605e+00
4                                      3.8675889754182675e+00
5                                      3.8816676248490358e+00
6                                      9.6516255184467248e-01
7                                      9.6406934538635691e-01
8                                      9.6998576396583258e-01
9                                      9.6817341276725999e-01
10                                     9.6510920047465842e-01
11                                     3.7567609479324213e+00
12                                     3.3457523908401576e+00
13                                     9.3068695869098095e-01
14                                     9.3038562553674808e-01
15                                     9.7084427287137198e-01
16                                     9.9523048462798702e-01
17                                     7.0111489840707719e-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 369
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9671106770520951e+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"]      -1.9671106770520951e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8980091800250960e+01
   &eCorr [&Type "Double"]      -3.8581962788906963e+00
   &eXC [&Type "Double"]      -9.2838288079141662e+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"]      -1.0034049500000000e-01
   &NPoints [&Type "Integer"] 1695
   &SurfaceArea [&Type "Double"]       6.3209724829499999e+02
$End
$SCF_Timings
   &GeometryIndex 369
   &TOTAL [&Type "Double"]       6.3184149999999999e+00
   &PREP [&Type "Double"]       2.5653189999999997e+00
   &FOCK [&Type "Double"]       5.1588720000000006e+00
   &DENS [&Type "Double"]       4.6221999999999319e-02
   &ETOT [&Type "Double"]       3.0031999999999393e-02
   &POP [&Type "Double"]       1.2945860000000007e+00
   &TRAFO [&Type "Double"]       4.0144999999998987e-02
   &DIIS [&Type "Double"]       4.7838000000000047e-02
   &SOSCF [&Type "Double"]       1.6807999999999934e-01
   &XC [&Type "Double"]       9.0933100000000122e-01
   &FOCKSTART [&Type "Double"]       1.9450000000000411e-02
   &SOLV [&Type "Double"]       4.8199199999999953e-01
   &SOLV_INIT [&Type "Double"]       1.1767899999999987e-01
   &INT_BF [&Type "Double"]       6.7276000000001002e-02
   &INT_DENS [&Type "Double"]       6.4597999999997047e-02
   &INT_DENSIO [&Type "Double"]       1.2527809279999997e+03
   &INT_FUNC [&Type "Double"]       5.9079999999944732e-03
   &INT_POT [&Type "Double"]       7.5057000000005925e-02
   &INT_POTIO [&Type "Double"]       2.0869999999955091e-03
   &INT_SUM [&Type "Double"]       5.3900000000073334e-04
   &SPLITRIJ [&Type "Double"]       3.0615400000000070e-01
   &COSX [&Type "Double"]       3.9186209999999990e+00
$End
$VdW_Correction
   &GeometryIndex 369
   &vdW [&Type "Double"]      -3.3658235183013280e-02
$End
$Single_Point_Data
   &GeometryIndex 369
   &FinalEnergy [&Type "Double"]      -1.9671443352872782e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 369
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7247230113143872e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7542574783405442e+01
1                                      1.5261512638461037e+01
2                                     -8.8702448907773490e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4344462098167131e+01
1                                     -1.3356419686965683e+01
2                                      1.0145298211052354e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1981126852383106e+00
1                                      1.9050929514953534e+00
2                                      1.2750533202750047e-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 370
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.602676367566    4.168772063938    3.886399083151
              C     -3.302006302909    5.131061723930    3.061703459854
              C     -1.075860512259    3.762106424054    3.410486644146
              C     -1.190575901528    1.406073819021    4.589370761741
              C     -3.490065607622    0.437058803792    5.413550710271
              C     -5.699368408682    1.819524440073    5.065915549646
              H     -7.319860082198    5.243001704569    3.598572424161
              H     -7.491545363225    1.064505609238    5.700817490431
              H     -3.233377656709    6.953260012434    2.127760116754
              H      0.526747280417    0.320750432395    4.855810444136
              H     -3.559065520782   -1.396870380666    6.317728624605
              C      1.436150664941    4.823556778446    2.593712863442
              N      2.583700946329    6.461487952944    4.613472140990
              H      2.758430675301    5.423988138490    6.225496041650
              H      1.356663740301    7.877460186382    5.045202317955
              H      1.198681503845    6.016721383095    0.931935860168
              H      2.480376646355    3.659718600049    2.269826507320
              Cu     5.855544227551    7.946644905830    3.827227597899
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 370
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2608799081931821e-01
1                                     -2.1084682847567571e-01
2                                      1.4035710336595475e-01
3                                     -2.0509798611250751e-01
4                                     -1.2629200594465839e-01
5                                     -1.3584060540976317e-01
6                                      1.4239202785572369e-01
7                                      1.4441406195906947e-01
8                                      1.3641590252791413e-01
9                                      1.3705143804811160e-01
10                                     1.4230515583181269e-01
11                                    -1.0327444720057866e-01
12                                    -4.3080889543443934e-01
13                                     2.7441598697799574e-01
14                                     2.7583421793898721e-01
15                                     1.4361796147681183e-01
16                                     1.5027979553963389e-01
17                                     6.5116510787492388e-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 370
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3497931458254175e-01
1                                     -1.1151686934819427e-01
2                                     -1.4548520307515478e-01
3                                     -1.1004454664904095e-01
4                                     -1.3511561539715000e-01
5                                     -1.3439315256850559e-01
6                                      1.5051170883583698e-01
7                                      1.5043177684055031e-01
8                                      1.5255372649786647e-01
9                                      1.5326783764337426e-01
10                                     1.5050827346141515e-01
11                                    -1.7112554970479454e-01
12                                    -5.0651244993025202e-03
13                                     1.9778877328699651e-01
14                                     1.9768655650917433e-01
15                                     1.6015766289748179e-01
16                                     6.1337695057368080e-02
17                                     5.7348136479467726e-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 370
   &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                                      1.4105233362674017e+00
1                                      1.3842840401961358e+00
2                                      9.7366268049680316e-01
3                                      1.3365105289167538e+00
4                                      9.7767892571599135e-01
5                                      1.3460731606668186e+00
6                                      9.0227227008758171e-01
7                                      1.4034785731477111e+00
8                                      9.7813761311397263e-01
9                                      1.3889457083541654e+00
10                                     9.7330512005482051e-01
11                                     9.6776274007218321e-01
12                                     8.3419522962314130e-01
13                                     9.7642398676590569e-01
14                                     1.0229657818333497e+00
15                                     9.1027045632957515e-01
16                                     9.1273860329379564e-01
17                                     6.5164268114012802e-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                                      6.1260879908193209e+00
1                                      6.2108468284756757e+00
2                                      5.8596428966340426e+00
3                                      6.2050979861125057e+00
4                                      6.1262920059446566e+00
5                                      6.1358406054097649e+00
6                                      8.5760797214427620e-01
7                                      8.5558593804093053e-01
8                                      8.6358409747208564e-01
9                                      8.6294856195188818e-01
10                                     8.5769484416818709e-01
11                                     6.1032744472005795e+00
12                                     7.4308088954344393e+00
13                                     7.2558401302200370e-01
14                                     7.2416578206101312e-01
15                                     8.5638203852318850e-01
16                                     8.4972020446036578e-01
17                                     2.8348834892125069e+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                                     -1.2608799081932087e-01
1                                     -2.1084682847567571e-01
2                                      1.4035710336595741e-01
3                                     -2.0509798611250574e-01
4                                     -1.2629200594465662e-01
5                                     -1.3584060540976495e-01
6                                      1.4239202785572380e-01
7                                      1.4441406195906947e-01
8                                      1.3641590252791436e-01
9                                      1.3705143804811182e-01
10                                     1.4230515583181291e-01
11                                    -1.0327444720057954e-01
12                                    -4.3080889543443934e-01
13                                     2.7441598697799630e-01
14                                     2.7583421793898688e-01
15                                     1.4361796147681150e-01
16                                     1.5027979553963422e-01
17                                     6.5116510787493098e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8695382053007741e+00
1                                      3.9101764261387881e+00
2                                      3.5859683378437825e+00
3                                      3.9066205182379017e+00
4                                      3.8671211705014201e+00
5                                      3.8817939619087571e+00
6                                      9.6515949878061791e-01
7                                      9.6407264189528818e-01
8                                      9.6997807634993483e-01
9                                      9.6807886399640330e-01
10                                     9.6510452889484588e-01
11                                     3.7583192834754513e+00
12                                     3.3443089626828915e+00
13                                     9.3071435497667654e-01
14                                     9.3041431752819326e-01
15                                     9.7077142175869557e-01
16                                     1.0000158828577590e+00
17                                     7.0119430986459719e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8695382053008460e+00
1                                      3.9101764261387579e+00
2                                      3.5859683378435641e+00
3                                      3.9066205182377622e+00
4                                      3.8671211705015693e+00
5                                      3.8817939619087971e+00
6                                      9.6515949878062612e-01
7                                      9.6407264189525388e-01
8                                      9.6997807634990385e-01
9                                      9.6807886399635013e-01
10                                     9.6510452889486098e-01
11                                     3.7583192834755348e+00
12                                     3.3443089626828950e+00
13                                     9.3071435497667343e-01
14                                     9.3041431752818948e-01
15                                     9.7077142175871134e-01
16                                     1.0000158828577783e+00
17                                     7.0119430986466824e-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 370
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670988734408545e+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"]      -1.9670988734408545e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8987990242702267e+01
   &eCorr [&Type "Double"]      -3.8585542386422276e+00
   &eXC [&Type "Double"]      -9.2846544481344495e+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"]      -1.0034676500000000e-01
   &NPoints [&Type "Integer"] 1694
   &SurfaceArea [&Type "Double"]       6.3188599532499995e+02
$End
$SCF_Timings
   &GeometryIndex 370
   &TOTAL [&Type "Double"]       1.0872776999999999e+01
   &PREP [&Type "Double"]       1.4999480000000001e+00
   &FOCK [&Type "Double"]       8.5531970000000008e+00
   &DENS [&Type "Double"]       1.1547399999999897e-01
   &ETOT [&Type "Double"]       6.8562000000000456e-02
   &POP [&Type "Double"]       1.9968540000000008e+00
   &TRAFO [&Type "Double"]       7.8650999999999360e-02
   &DIIS [&Type "Double"]       3.1187099999999912e-01
   &SOSCF [&Type "Double"]       2.0698699999999937e-01
   &XC [&Type "Double"]       1.6297659999999983e+00
   &FOCKSTART [&Type "Double"]       2.6638000000000384e-02
   &SOLV [&Type "Double"]       9.7498300000000127e-01
   &SOLV_INIT [&Type "Double"]       1.1049400000000009e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.2135499999999766e-01
   &INT_DENS [&Type "Double"]       1.1006600000000333e-01
   &INT_DENSIO [&Type "Double"]       2.7192876739999997e+03
   &INT_FUNC [&Type "Double"]       1.0793000000004938e-02
   &INT_POT [&Type "Double"]       1.1051499999998970e-01
   &INT_POTIO [&Type "Double"]       4.1430000000062250e-03
   &INT_SUM [&Type "Double"]       1.5399999999980984e-03
   &SPLITRIJ [&Type "Double"]       5.9262499999999996e-01
   &COSX [&Type "Double"]       5.8529470000000021e+00
$End
$VdW_Correction
   &GeometryIndex 370
   &vdW [&Type "Double"]      -3.3667347179396977e-02
$End
$Single_Point_Data
   &GeometryIndex 370
   &FinalEnergy [&Type "Double"]      -1.9671325407880338e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 370
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       4.7613547243382887e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.2180381546896353e-05
1                                     -3.0005469596784969e-05
2                                      1.1644757735244740e-05
3                                      2.8139395519747971e-05
4                                      6.5550619064727277e-05
5                                     -6.6623402004381066e-05
6                                      3.0541002759796937e-04
7                                     -2.9400727317611909e-04
8                                      7.2601043557653515e-05
9                                     -1.7000733748944960e-04
10                                    -2.4284514113048859e-05
11                                     7.7667606409069728e-05
12                                     4.1029216502327042e-05
13                                     1.9691143924168277e-05
14                                    -1.1289222115697735e-05
15                                    -2.3003786668055197e-05
16                                     2.6957249901687186e-05
17                                    -1.7490438014696464e-05
18                                     3.2684035905715630e-06
19                                     2.3051749723576739e-06
20                                    -1.0053695752165773e-05
21                                    -1.4057091673239899e-06
22                                    -4.5276731641911299e-06
23                                    -1.2329791807636354e-05
24                                    -1.7267390109644738e-06
25                                     1.4282321974875699e-06
26                                     1.5896642981890494e-06
27                                     8.3778752180695181e-06
28                                     2.2660398569038643e-05
29                                    -3.2711992585995404e-05
30                                    -1.1689826887557940e-07
31                                    -3.5833026437512966e-06
32                                    -9.7178804400958451e-06
33                                     2.1996316016269229e-01
34                                    -2.4519179777238273e-01
35                                    -6.7929405406066790e-02
36                                     2.0279052759474741e-05
37                                    -2.0645628477116112e-04
38                                    -7.2067877841568885e-05
39                                     2.9457501286120347e-05
40                                     2.0956449482613734e-05
41                                     7.0845507228831789e-07
42                                    -7.8798281555594310e-05
43                                     3.0111491389370150e-06
44                                     2.3361140388484429e-05
45                                     2.5130324685838511e-04
46                                    -1.5212212486733317e-04
47                                    -1.4511763721550475e-04
48                                    -2.2040582524916941e-01
49                                     2.4570335418586686e-01
50                                     6.8106554474470338e-02
51                                     5.2639383640059006e-05
52                                     4.0869678253472501e-05
53                                     1.2680310387727558e-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 371
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.602437163795    4.169117302708    3.887878079984
              C     -3.301894239398    5.131693199719    3.063256564874
              C     -1.075889869722    3.762318929948    3.410808301557
              C     -1.190455086083    1.405530105220    4.588172971444
              C     -3.489911438936    0.436119042734    5.412130415123
              C     -5.699101368788    1.819052953591    5.065870666816
              H     -7.319601081719    5.243671926286    3.601144177095
              H     -7.491215633508    1.063835869242    5.700712690608
              H     -3.233267288579    6.954403993262    2.130309710219
              H      0.526816290830    0.319918928437    4.853965249753
              H     -3.558901570935   -1.398342291390    6.315228733727
              C      1.436932190624    4.822168550244    2.593976830223
              N      2.582589964081    6.463588192786    4.612439161164
              H      2.753239002217    5.429188171836    6.226930916161
              H      1.356691909920    7.881931757511    5.039011184651
              H      1.199108500424    6.014030719195    0.931324723923
              H      2.481519258375    3.657839291317    2.273033202576
              Cu     5.857671586554    7.942755955367    3.828795058422
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 371
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2607256238698028e-01
1                                     -2.1100043013730652e-01
2                                      1.4052928735834946e-01
3                                     -2.0506430603621428e-01
4                                     -1.2633361546139277e-01
5                                     -1.3586696502084727e-01
6                                      1.4240163175019771e-01
7                                      1.4441760487373378e-01
8                                      1.3641751277307612e-01
9                                      1.3704305275677564e-01
10                                     1.4231030387041632e-01
11                                    -1.0315297411390034e-01
12                                    -4.3083126014489626e-01
13                                     2.7439947910243634e-01
14                                     2.7583685063974239e-01
15                                     1.4365417289994720e-01
16                                     1.5019727759050605e-01
17                                     6.5111493968620593e-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 371
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3497176754016404e-01
1                                     -1.1152257170863766e-01
2                                     -1.4549955419965332e-01
3                                     -1.1005287778777006e-01
4                                     -1.3512176775807916e-01
5                                     -1.3440321964677970e-01
6                                      1.5051526611262245e-01
7                                      1.5043132230451517e-01
8                                      1.5255316418555354e-01
9                                      1.5327570755316955e-01
10                                     1.5050407854633718e-01
11                                    -1.7092229485197841e-01
12                                    -5.1174748756066535e-03
13                                     1.9778633395744716e-01
14                                     1.9763374169238834e-01
15                                     1.6015647365454155e-01
16                                     6.1304440172515240e-02
17                                     5.7345100018938311e-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 371
   &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                                      1.4106363303951603e+00
1                                      1.3842018732532158e+00
2                                      9.7365934750694294e-01
3                                      1.3364327844232999e+00
4                                      9.7767192802130798e-01
5                                      1.3462275196004554e+00
6                                      9.0211252639603867e-01
7                                      1.4034486178127317e+00
8                                      9.7812076527655389e-01
9                                      1.3890503729952395e+00
10                                     9.7327686538257563e-01
11                                     9.6774796139578745e-01
12                                     8.3417374245012110e-01
13                                     9.7640295600113369e-01
14                                     1.0229834061354577e+00
15                                     9.1027629738035531e-01
16                                     9.1275017875102715e-01
17                                     6.5172813276821528e-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                                      6.1260725623869812e+00
1                                      6.2110004301373039e+00
2                                      5.8594707126416514e+00
3                                      6.2050643060362143e+00
4                                      6.1263336154613928e+00
5                                      6.1358669650208446e+00
6                                      8.5759836824980296e-01
7                                      8.5558239512626688e-01
8                                      8.6358248722692388e-01
9                                      8.6295694724322469e-01
10                                     8.5768969612958312e-01
11                                     6.1031529741138986e+00
12                                     7.4308312601448927e+00
13                                     7.2560052089756377e-01
14                                     7.2416314936025794e-01
15                                     8.5634582710005303e-01
16                                     8.4980272240949406e-01
17                                     2.8348885060313812e+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                                     -1.2607256238698117e-01
1                                     -2.1100043013730385e-01
2                                      1.4052928735834858e-01
3                                     -2.0506430603621428e-01
4                                     -1.2633361546139277e-01
5                                     -1.3586696502084461e-01
6                                      1.4240163175019704e-01
7                                      1.4441760487373312e-01
8                                      1.3641751277307612e-01
9                                      1.3704305275677531e-01
10                                     1.4231030387041688e-01
11                                    -1.0315297411389857e-01
12                                    -4.3083126014489270e-01
13                                     2.7439947910243623e-01
14                                     2.7583685063974206e-01
15                                     1.4365417289994697e-01
16                                     1.5019727759050594e-01
17                                     6.5111493968618817e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8695687008428044e+00
1                                      3.9102403455484414e+00
2                                      3.5857359087860212e+00
3                                      3.9068269931461002e+00
4                                      3.8671973665042083e+00
5                                      3.8818102195372042e+00
6                                      9.6516009975084727e-01
7                                      9.6407342866166490e-01
8                                      9.6999326873173364e-01
9                                      9.6808147527719324e-01
10                                     9.6510578797736657e-01
11                                     3.7581915650075945e+00
12                                     3.3443909628247432e+00
13                                     9.3073162021403055e-01
14                                     9.3042210601355602e-01
15                                     9.7074613348154781e-01
16                                     1.0000509927584911e+00
17                                     7.0129105369704092e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8695687008429411e+00
1                                      3.9102403455484884e+00
2                                      3.5857359087858818e+00
3                                      3.9068269931460184e+00
4                                      3.8671973665042527e+00
5                                      3.8818102195373445e+00
6                                      9.6516009975086059e-01
7                                      9.6407342866167789e-01
8                                      9.6999326873174962e-01
9                                      9.6808147527718791e-01
10                                     9.6510578797733670e-01
11                                     3.7581915650075892e+00
12                                     3.3443909628247948e+00
13                                     9.3073162021403499e-01
14                                     9.3042210601356545e-01
15                                     9.7074613348155792e-01
16                                     1.0000509927584824e+00
17                                     7.0129105369710487e-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 371
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670988896314595e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 371
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670988896314595e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8987910473433828e+01
   &eCorr [&Type "Double"]      -3.8585501198745593e+00
   &eXC [&Type "Double"]      -9.2846460593308393e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 371
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034500500000000e-01
   &NPoints [&Type "Integer"] 1694
   &SurfaceArea [&Type "Double"]       6.3183441230400001e+02
$End
$SCF_Timings
   &GeometryIndex 371
   &TOTAL [&Type "Double"]       7.2704789999999999e+00
   &PREP [&Type "Double"]       1.7002690000000000e+00
   &FOCK [&Type "Double"]       5.9093059999999999e+00
   &DENS [&Type "Double"]       6.7383999999998778e-02
   &ETOT [&Type "Double"]       4.1978999999999100e-02
   &POP [&Type "Double"]       1.4036950000000008e+00
   &TRAFO [&Type "Double"]       4.5764000000000138e-02
   &DIIS [&Type "Double"]       5.8768999999999849e-02
   &SOSCF [&Type "Double"]       2.5805800000000101e-01
   &XC [&Type "Double"]       1.0102120000000001e+00
   &FOCKSTART [&Type "Double"]       2.3046000000001232e-02
   &SOLV [&Type "Double"]       6.5569300000000119e-01
   &SOLV_INIT [&Type "Double"]       1.2870400000000015e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       9.0863000000002803e-02
   &INT_DENS [&Type "Double"]       8.6531999999999609e-02
   &INT_DENSIO [&Type "Double"]       1.3929031439999997e+03
   &INT_FUNC [&Type "Double"]       7.5839999999951502e-03
   &INT_POT [&Type "Double"]       8.8543000000001815e-02
   &INT_POTIO [&Type "Double"]       2.7519999999956468e-03
   &INT_SUM [&Type "Double"]       9.2100000000128190e-04
   &SPLITRIJ [&Type "Double"]       3.6297499999999894e-01
   &COSX [&Type "Double"]       4.3603069999999988e+00
$End
$VdW_Correction
   &GeometryIndex 371
   &vdW [&Type "Double"]      -3.3667661275444433e-02
$End
$Single_Point_Data
   &GeometryIndex 371
   &FinalEnergy [&Type "Double"]      -1.9671325572927349e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 371
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7247816338288908e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7566601563308286e+01
1                                      1.5226829074426101e+01
2                                     -8.8639281484961507e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4368205616122527e+01
1                                     -1.3322076897167584e+01
2                                      1.0135963052249748e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1983959471857588e+00
1                                      1.9047521772585174e+00
2                                      1.2720349037535972e-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 372
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.600990067555    4.168503092468    3.886873673718
              C     -3.300128139005    5.130291082451    3.062222402450
              C     -1.074478647377    3.760517939932    3.410475485094
              C     -1.189724049606    1.404128952492    4.588574342470
              C     -3.489500890472    0.435505337756    5.412563841643
              C     -5.698332995541    1.818834685303    5.065600459438
              H     -7.317873832092    5.243359499057    3.599592967833
              H     -7.490696089489    1.064228986347    5.700467368611
              H     -3.230972457883    6.952690111481    2.128705342330
              H      0.527267154685    0.318209322374    4.854916945408
              H     -3.559018863281   -1.398653621100    6.316236051174
              C      1.438683733492    4.819533569498    2.593608829219
              N      2.584475051412    6.461331710267    4.611687565843
              H      2.754693992927    5.427405008475    6.226528035486
              H      1.358850299783    7.880091052775    5.037662563072
              H      1.201331929030    6.010922501040    0.930549987577
              H      2.458318902456    3.682421709464    2.280756212727
              Cu     5.859988930077    7.939501657932    3.827966564228
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 372
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2598772165412520e-01
1                                     -2.1122909795212852e-01
2                                      1.3920687255948039e-01
3                                     -2.0437044080824585e-01
4                                     -1.2616864500040226e-01
5                                     -1.3591262864385989e-01
6                                      1.4240326998907615e-01
7                                      1.4440979519904240e-01
8                                      1.3642099083493586e-01
9                                      1.3708775314065935e-01
10                                     1.4230920005034897e-01
11                                    -9.8102462614079400e-02
12                                    -4.3166003075903348e-01
13                                     2.7437186965110194e-01
14                                     2.7588737422720544e-01
15                                     1.4314494244082498e-01
16                                     1.4713877359844263e-01
17                                     6.5105018574076468e-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 372
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3495556387506191e-01
1                                     -1.1144348962603434e-01
2                                     -1.4362572001544738e-01
3                                     -1.0986252189783485e-01
4                                     -1.3510679979421170e-01
5                                     -1.3439091352429777e-01
6                                      1.5051028974952119e-01
7                                      1.5042886256353216e-01
8                                      1.5254805125407256e-01
9                                      1.5331620143558145e-01
10                                     1.5050369163299904e-01
11                                    -1.6483383647329397e-01
12                                    -3.8174193412174873e-03
13                                     1.9783937796993800e-01
14                                     1.9775200784164471e-01
15                                     1.6125347944436341e-01
16                                     5.0143019052345528e-02
17                                     5.7374128360341814e-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 372
   &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                                      1.4105923003649323e+00
1                                      1.3841635414361966e+00
2                                      9.7369099144785165e-01
3                                      1.3369456044474268e+00
4                                      9.7768869706458728e-01
5                                      1.3462818395901368e+00
6                                      9.0184179210298032e-01
7                                      1.4031830876439111e+00
8                                      9.7824443240278969e-01
9                                      1.3891243598110719e+00
10                                     9.7327689860905431e-01
11                                     9.6776198727022666e-01
12                                     8.3127565130786085e-01
13                                     9.7602008961937170e-01
14                                     1.0303638961067383e+00
15                                     9.1028358618035288e-01
16                                     9.1291939747336281e-01
17                                     6.5198276636576824e-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                                      6.1259877216541225e+00
1                                      6.2112290979521267e+00
2                                      5.8607931274405161e+00
3                                      6.2043704408082458e+00
4                                      6.1261686450004023e+00
5                                      6.1359126286438608e+00
6                                      8.5759673001092429e-01
7                                      8.5559020480095782e-01
8                                      8.6357900916506458e-01
9                                      8.6291224685934065e-01
10                                     8.5769079994965103e-01
11                                     6.0981024626140785e+00
12                                     7.4316600307590361e+00
13                                     7.2562813034889784e-01
14                                     7.2411262577279478e-01
15                                     8.5685505755917468e-01
16                                     8.5286122640155748e-01
17                                     2.8348949814259246e+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                                     -1.2598772165412253e-01
1                                     -2.1122909795212674e-01
2                                      1.3920687255948394e-01
3                                     -2.0437044080824585e-01
4                                     -1.2616864500040226e-01
5                                     -1.3591262864386078e-01
6                                      1.4240326998907571e-01
7                                      1.4440979519904218e-01
8                                      1.3642099083493542e-01
9                                      1.3708775314065935e-01
10                                     1.4230920005034897e-01
11                                    -9.8102462614078512e-02
12                                    -4.3166003075903614e-01
13                                     2.7437186965110216e-01
14                                     2.7588737422720522e-01
15                                     1.4314494244082532e-01
16                                     1.4713877359844252e-01
17                                     6.5105018574075402e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8694393140087335e+00
1                                      3.9103032210527608e+00
2                                      3.5851683884522050e+00
3                                      3.9051090704954401e+00
4                                      3.8668286336012709e+00
5                                      3.8819123100744459e+00
6                                      9.6515929262480549e-01
7                                      9.6407521600017521e-01
8                                      9.6997565789363582e-01
9                                      9.6801562867851965e-01
10                                     9.6510255516018717e-01
11                                     3.7603636573918777e+00
12                                     3.3427862332193410e+00
13                                     9.3074683672814551e-01
14                                     9.3044766483268759e-01
15                                     9.7063649469710589e-01
16                                     1.0057026693002808e+00
17                                     7.0135276646884392e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8694393140087140e+00
1                                      3.9103032210526578e+00
2                                      3.5851683884521650e+00
3                                      3.9051090704955431e+00
4                                      3.8668286336012088e+00
5                                      3.8819123100744104e+00
6                                      9.6515929262478017e-01
7                                      9.6407521600016655e-01
8                                      9.6997565789366447e-01
9                                      9.6801562867856061e-01
10                                     9.6510255516017307e-01
11                                     3.7603636573918555e+00
12                                     3.3427862332193410e+00
13                                     9.3074683672813852e-01
14                                     9.3044766483268604e-01
15                                     9.7063649469709956e-01
16                                     1.0057026693002835e+00
17                                     7.0135276646897182e-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 372
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670851115960893e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 372
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670851115960893e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8996219642672941e+01
   &eCorr [&Type "Double"]      -3.8589164888691472e+00
   &eXC [&Type "Double"]      -9.2855136131542082e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 372
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034777700000000e-01
   &NPoints [&Type "Integer"] 1694
   &SurfaceArea [&Type "Double"]       6.3165455252499999e+02
$End
$SCF_Timings
   &GeometryIndex 372
   &TOTAL [&Type "Double"]       8.1456179999999989e+00
   &PREP [&Type "Double"]       1.7207370000000000e+00
   &FOCK [&Type "Double"]       6.5828259999999990e+00
   &DENS [&Type "Double"]       1.0730200000000067e-01
   &ETOT [&Type "Double"]       5.2066000000000390e-02
   &POP [&Type "Double"]       1.0763090000000002e+00
   &TRAFO [&Type "Double"]       8.6467999999999545e-02
   &DIIS [&Type "Double"]       3.5722899999999891e-01
   &SOSCF [&Type "Double"]       1.1821099999999962e-01
   &XC [&Type "Double"]       1.2944160000000000e+00
   &FOCKSTART [&Type "Double"]       2.8216999999999715e-02
   &SOLV [&Type "Double"]       7.1477900000000139e-01
   &SOLV_INIT [&Type "Double"]       1.0316899999999984e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.5601000000004035e-02
   &INT_DENS [&Type "Double"]       8.9938999999999769e-02
   &INT_DENSIO [&Type "Double"]       1.9060134830000002e+03
   &INT_FUNC [&Type "Double"]       7.4849999999977435e-03
   &INT_POT [&Type "Double"]       8.6317000000004640e-02
   &INT_POTIO [&Type "Double"]       4.7999999999901455e-03
   &INT_SUM [&Type "Double"]       7.5799999999981438e-04
   &SPLITRIJ [&Type "Double"]       5.0257599999999858e-01
   &COSX [&Type "Double"]       4.4533479999999983e+00
$End
$VdW_Correction
   &GeometryIndex 372
   &vdW [&Type "Double"]      -3.3676574351401457e-02
$End
$Single_Point_Data
   &GeometryIndex 372
   &FinalEnergy [&Type "Double"]      -1.9671187881704407e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 372
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       5.5217827875801406e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3728200585341618e-05
1                                     -2.8364162715932919e-05
2                                      1.1107849667326925e-05
3                                      1.9736703643087280e-05
4                                      6.4980452981857053e-05
5                                     -6.8819452614190234e-05
6                                      2.8882861671372531e-04
7                                     -2.8994687301708258e-04
8                                      8.8044719676062707e-05
9                                     -1.7827221897507482e-04
10                                    -2.5167003563743360e-05
11                                     7.9112626935331676e-05
12                                     4.0434259902075257e-05
13                                     2.1356220272572579e-05
14                                    -1.1167674820981995e-05
15                                    -2.2510864112867306e-05
16                                     2.5802249455032837e-05
17                                    -1.7508032534104733e-05
18                                     2.8727799079053019e-06
19                                     2.1443272512836195e-06
20                                    -1.1019356984024187e-05
21                                    -7.9144766675749104e-08
22                                    -4.6961248000296826e-06
23                                    -1.2351728740076073e-05
24                                    -1.3641052189882082e-06
25                                     9.9044286045016404e-07
26                                     1.3237650678643543e-06
27                                     9.4088611361783448e-06
28                                     2.2651589275928343e-05
29                                    -3.1546341283522777e-05
30                                     8.2599810405662512e-08
31                                    -2.9446271760069339e-06
32                                    -9.6413169018175974e-06
33                                     2.5517551179523984e-01
34                                    -2.8462062210497713e-01
35                                    -7.7972636285361288e-02
36                                     1.5678135112172733e-05
37                                    -1.7668680313070588e-04
38                                    -6.1896780616075393e-05
39                                     3.1726854377932430e-05
40                                     2.0536028579170912e-05
41                                     1.2488028560202441e-06
42                                    -7.9032048413633411e-05
43                                     1.7725293832239258e-06
44                                     2.9527719028384363e-05
45                                     2.4899491526391695e-04
46                                    -1.3753027843561164e-04
47                                    -1.5858381708773022e-04
48                                    -2.5557951411806151e-01
49                                     2.8508242291195351e-01
50                                     7.8130776391076323e-02
51                                     5.1224925124445037e-05
52                                     4.3301436561769845e-05
53                                     1.4028874734094303e-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 373
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.600756058370    4.168811956949    3.888434607395
              C     -3.300062794389    5.130960367661    3.063827155719
              C     -1.074540877581    3.760797421602    3.410759321003
              C     -1.189543267606    1.403622448014    4.587281523530
              C     -3.489246588163    0.434524046988    5.411071848673
              C     -5.698000994592    1.818292672969    5.065575536841
              H     -7.317645522480    5.243972825804    3.602334024812
              H     -7.490276915353    1.063442006733    5.700405897744
              H     -3.230963590547    6.953905546250    2.131367730214
              H      0.527427036419    0.317451284959    4.852904438321
              H     -3.558695397099   -1.400191216567    6.313622936741
              C      1.439358575404    4.818251402884    2.593927022460
              N      2.583251480208    6.463549174468    4.610583573303
              H      2.748816559696    5.432966379330    6.228080720532
              H      1.359056455640    7.885053318035    5.030891133545
              H      1.201828221386    6.008100524033    0.929868614964
              H      2.459350859239    3.680603681196    2.284202270604
              Cu     5.862536779747    7.934708756703    3.829850281921
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 373
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2594725637526683e-01
1                                     -2.1144398948383447e-01
2                                      1.3942927363848412e-01
3                                     -2.0428245077448359e-01
4                                     -1.2624987248991726e-01
5                                     -1.3590563316538606e-01
6                                      1.4241646607576319e-01
7                                      1.4441626466002844e-01
8                                      1.3640133302410407e-01
9                                      1.3708239699174207e-01
10                                     1.4230274661095466e-01
11                                    -9.8005491033928749e-02
12                                    -4.3167296284375833e-01
13                                     2.7435434907223499e-01
14                                     2.7588653880254022e-01
15                                     1.4319819050319471e-01
16                                     1.4701918219310106e-01
17                                     6.5100091459428100e-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 373
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3494666619520501e-01
1                                     -1.1146294111567467e-01
2                                     -1.4363962492920113e-01
3                                     -1.0985049003874359e-01
4                                     -1.3510911249935909e-01
5                                     -1.3440223676735297e-01
6                                      1.5051391992933894e-01
7                                      1.5042878888118572e-01
8                                      1.5255017302884089e-01
9                                      1.5332380970888537e-01
10                                     1.5049906880256625e-01
11                                    -1.6469447210450028e-01
12                                    -3.8442656882979875e-03
13                                     1.9783908135839490e-01
14                                     1.9770060380143484e-01
15                                     1.6125174295183264e-01
16                                     5.0122452271871842e-02
17                                     5.7372016860384534e-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 373
   &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                                      1.4106169039225958e+00
1                                      1.3841142675182339e+00
2                                      9.7368935512460819e-01
3                                      1.3367968191476605e+00
4                                      9.7775205638457141e-01
5                                      1.3464530076897769e+00
6                                      9.0162824001719633e-01
7                                      1.4031333197502271e+00
8                                      9.7823119452517426e-01
9                                      1.3892362019897708e+00
10                                     9.7327217976239166e-01
11                                     9.6774390005835542e-01
12                                     8.3123419561147938e-01
13                                     9.7599535567600126e-01
14                                     1.0304256889786803e+00
15                                     9.1029163035588867e-01
16                                     9.1293207024346312e-01
17                                     6.5207090445610150e-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                                      6.1259472563752650e+00
1                                      6.2114439894838318e+00
2                                      5.8605707263615141e+00
3                                      6.2042824507744845e+00
4                                      6.1262498724899181e+00
5                                      6.1359056331653887e+00
6                                      8.5758353392423681e-01
7                                      8.5558373533997134e-01
8                                      8.6359866697589549e-01
9                                      8.6291760300825793e-01
10                                     8.5769725338904523e-01
11                                     6.0980054910339296e+00
12                                     7.4316729628437574e+00
13                                     7.2564565092776490e-01
14                                     7.2411346119745978e-01
15                                     8.5680180949680496e-01
16                                     8.5298081780689894e-01
17                                     2.8348999085405708e+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                                     -1.2594725637526505e-01
1                                     -2.1144398948383181e-01
2                                      1.3942927363848590e-01
3                                     -2.0428245077448448e-01
4                                     -1.2624987248991815e-01
5                                     -1.3590563316538873e-01
6                                      1.4241646607576319e-01
7                                      1.4441626466002866e-01
8                                      1.3640133302410451e-01
9                                      1.3708239699174207e-01
10                                     1.4230274661095477e-01
11                                    -9.8005491033929637e-02
12                                    -4.3167296284375745e-01
13                                     2.7435434907223510e-01
14                                     2.7588653880254022e-01
15                                     1.4319819050319504e-01
16                                     1.4701918219310106e-01
17                                     6.5100091459429166e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8694086560717897e+00
1                                      3.9102672503606009e+00
2                                      3.5848560501656852e+00
3                                      3.9052857679500965e+00
4                                      3.8669379850436858e+00
5                                      3.8819385323754094e+00
6                                      9.6515410517732980e-01
7                                      9.6407223783896678e-01
8                                      9.6999903901511197e-01
9                                      9.6800804398626639e-01
10                                     9.6510712513823238e-01
11                                     3.7601937802159959e+00
12                                     3.3428665399354749e+00
13                                     9.3076672370306412e-01
14                                     9.3045344205681157e-01
15                                     9.7060738598205709e-01
16                                     1.0057488464512760e+00
17                                     7.0144905370273847e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8694086560718555e+00
1                                      3.9102672503604969e+00
2                                      3.5848560501654383e+00
3                                      3.9052857679500947e+00
4                                      3.8669379850438839e+00
5                                      3.8819385323755657e+00
6                                      9.6515410517735289e-01
7                                      9.6407223783905593e-01
8                                      9.6999903901510065e-01
9                                      9.6800804398627305e-01
10                                     9.6510712513833752e-01
11                                     3.7601937802159870e+00
12                                     3.3428665399354962e+00
13                                     9.3076672370306590e-01
14                                     9.3045344205680780e-01
15                                     9.7060738598205543e-01
16                                     1.0057488464512836e+00
17                                     7.0144905370273136e-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 373
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670851332467519e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 373
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670851332467519e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8996159553231962e+01
   &eCorr [&Type "Double"]      -3.8589151585482480e+00
   &eXC [&Type "Double"]      -9.2855074711780205e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 373
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034673500000001e-01
   &NPoints [&Type "Integer"] 1690
   &SurfaceArea [&Type "Double"]       6.3159360814499996e+02
$End
$SCF_Timings
   &GeometryIndex 373
   &TOTAL [&Type "Double"]       1.0560782999999999e+01
   &PREP [&Type "Double"]       1.7919799999999999e+00
   &FOCK [&Type "Double"]       7.4088700000000012e+00
   &DENS [&Type "Double"]       7.8181000000000722e-02
   &ETOT [&Type "Double"]       6.6752999999998508e-02
   &POP [&Type "Double"]       2.4620060000000006e+00
   &TRAFO [&Type "Double"]       3.8078000000000500e-02
   &DIIS [&Type "Double"]       4.9096000000000473e-02
   &SOSCF [&Type "Double"]       2.5968400000000091e-01
   &XC [&Type "Double"]       1.0611460000000008e+00
   &FOCKSTART [&Type "Double"]       2.1500000000001185e-02
   &SOLV [&Type "Double"]       6.5927499999999828e-01
   &SOLV_INIT [&Type "Double"]       1.0475499999999993e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_BF [&Type "Double"]       7.7287999999998469e-02
   &INT_DENS [&Type "Double"]       6.7165999999988735e-02
   &INT_DENSIO [&Type "Double"]       2.2124854759999998e+03
   &INT_FUNC [&Type "Double"]       7.0729999999992188e-03
   &INT_POT [&Type "Double"]       6.7733999999993522e-02
   &INT_POTIO [&Type "Double"]       3.0249999999991672e-03
   &INT_SUM [&Type "Double"]       1.4729999999998356e-03
   &SPLITRIJ [&Type "Double"]       3.7692899999999963e-01
   &COSX [&Type "Double"]       7.5224859999999989e+00
$End
$VdW_Correction
   &GeometryIndex 373
   &vdW [&Type "Double"]      -3.3677141591784872e-02
$End
$Single_Point_Data
   &GeometryIndex 373
   &FinalEnergy [&Type "Double"]      -1.9671188103883437e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 373
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7246105994623084e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7591920227060047e+01
1                                      1.5188769900473757e+01
2                                     -8.8426805859658619e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4393524091206874e+01
1                                     -1.3284348207644362e+01
2                                      1.0114069262464569e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1983961358531730e+00
1                                      1.9044216928293949e+00
2                                      1.2713886764987070e-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 374
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.599308700389    4.168196714148    3.887430892221
              C     -3.298295586749    5.129556704624    3.062795910695
              C     -1.073129145885    3.758994691334    3.410432341525
              C     -1.188813153432    1.402219768188    4.587689422874
              C     -3.488837815265    0.433909301298    5.411509605263
              C     -5.697233805880    1.818073613658    5.065306732750
              H     -7.315917548159    5.243659581912    3.600781237598
              H     -7.489759199532    1.063834740204    5.700160230439
              H     -3.228666517137    6.952189865936    2.129765761067
              H      0.527876490056    0.315740082790    4.853864917006
              H     -3.558815568058   -1.400503365661    6.314635114080
              C      1.441111026001    4.815613933542    2.593568010583
              N      2.585136657795    6.461290555388    4.609840189107
              H      2.750270383587    5.431183687597    6.227684724674
              H      1.361216114339    7.883208350549    5.029548214468
              H      1.204054099424    6.004988804750    0.929102923094
              H      2.436153248580    3.705213847825    2.291836443961
              Cu     5.864852982264    7.931451719928    3.829035966917
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 374
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2587699073184933e-01
1                                     -2.1164544666150498e-01
2                                      1.3802231063218962e-01
3                                     -2.0350887110458604e-01
4                                     -1.2605430171557774e-01
5                                     -1.3597976214965612e-01
6                                      1.4242020463806149e-01
7                                      1.4440453851616764e-01
8                                      1.3641647925351563e-01
9                                      1.3712459011010480e-01
10                                     1.4231086202562948e-01
11                                    -9.1703430498732530e-02
12                                    -4.3254631009633382e-01
13                                     2.7433879013118223e-01
14                                     2.7594134241559753e-01
15                                     1.4267815674339701e-01
16                                     1.4269718526340736e-01
17                                     6.5096065322919117e-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 374
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
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                                     -1.3493473677021672e-01
1                                     -1.1135977071885872e-01
2                                     -1.4168196770788111e-01
3                                     -1.0966574784571215e-01
4                                     -1.3509946273855356e-01
5                                     -1.3439592218518293e-01
6                                      1.5051096387998564e-01
7                                      1.5042833650959109e-01
8                                      1.5254541542562938e-01
9                                      1.5336637317468182e-01
10                                     1.5050101945117422e-01
11                                    -1.5812600957264067e-01
12                                    -2.4898836503561839e-03
13                                     1.9789689269684385e-01
14                                     1.9782357379814053e-01
15                                     1.6241514502661281e-01
16                                     3.8243334698916831e-02
17                                     5.7402244652803702e-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 374
   &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                                      1.4105377071996301e+00
1                                      1.3840617884856186e+00
2                                      9.7372673914132490e-01
3                                      1.3374241037542878e+00
4                                      9.7774399182642413e-01
5                                      1.3464388422205560e+00
6                                      9.0144794353152080e-01
7                                      1.4028238257090355e+00
8                                      9.7836221905395393e-01
9                                      1.3892641554738328e+00
10                                     9.7327375025645124e-01
11                                     9.6777691500354113e-01
12                                     8.2810525516332578e-01
13                                     9.7558876777547643e-01
14                                     1.0389443202225574e+00
15                                     9.1029448159078641e-01
16                                     9.1308541004937993e-01
17                                     6.5231560248471265e-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                                      6.1258769907318493e+00
1                                      6.2116454466615041e+00
2                                      5.8619776893678095e+00
3                                      6.2035088711045887e+00
4                                      6.1260543017155760e+00
5                                      6.1359797621496579e+00
6                                      8.5757979536193774e-01
7                                      8.5559546148383281e-01
8                                      8.6358352074648437e-01
9                                      8.6287540988989564e-01
10                                     8.5768913797437030e-01
11                                     6.0917034304987290e+00
12                                     7.4325463100963347e+00
13                                     7.2566120986881755e-01
14                                     7.2405865758440258e-01
15                                     8.5732184325660332e-01
16                                     8.5730281473659264e-01
17                                     2.8349039346770788e+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                                     -1.2587699073184933e-01
1                                     -2.1164544666150409e-01
2                                      1.3802231063219050e-01
3                                     -2.0350887110458871e-01
4                                     -1.2605430171557597e-01
5                                     -1.3597976214965790e-01
6                                      1.4242020463806226e-01
7                                      1.4440453851616719e-01
8                                      1.3641647925351563e-01
9                                      1.3712459011010436e-01
10                                     1.4231086202562970e-01
11                                    -9.1703430498728977e-02
12                                    -4.3254631009633471e-01
13                                     2.7433879013118245e-01
14                                     2.7594134241559742e-01
15                                     1.4267815674339668e-01
16                                     1.4269718526340736e-01
17                                     6.5096065322921248e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8692273859184230e+00
1                                      3.9103974511364772e+00
2                                      3.5842664693141737e+00
3                                      3.9033392568345198e+00
4                                      3.8664344213759376e+00
5                                      3.8820369853540342e+00
6                                      9.6515354265637288e-01
7                                      9.6407553200103813e-01
8                                      9.6997170975648539e-01
9                                      9.6796299240998007e-01
10                                     9.6509986410027526e-01
11                                     3.7632092126823817e+00
12                                     3.3411216564944421e+00
13                                     9.3076873502036328e-01
14                                     9.3047805712603127e-01
15                                     9.7045977909400949e-01
16                                     1.0124043287462514e+00
17                                     7.0148968400525291e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8692273859182142e+00
1                                      3.9103974511363360e+00
2                                      3.5842664693140467e+00
3                                      3.9033392568343857e+00
4                                      3.8664344213760726e+00
5                                      3.8820369853541017e+00
6                                      9.6515354265631870e-01
7                                      9.6407553200100171e-01
8                                      9.6997170975646385e-01
9                                      9.6796299240997474e-01
10                                     9.6509986410029236e-01
11                                     3.7632092126824555e+00
12                                     3.3411216564944191e+00
13                                     9.3076873502037838e-01
14                                     9.3047805712601950e-01
15                                     9.7045977909401016e-01
16                                     1.0124043287462656e+00
17                                     7.0148968400523870e-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 374
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670692413072684e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 374
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670692413072684e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9004630464379716e+01
   &eCorr [&Type "Double"]      -3.8592849062192798e+00
   &eXC [&Type "Double"]      -9.2863915370598988e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 374
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034972300000000e-01
   &NPoints [&Type "Integer"] 1689
   &SurfaceArea [&Type "Double"]       6.3145672537600001e+02
$End
$SCF_Timings
   &GeometryIndex 374
   &TOTAL [&Type "Double"]       1.1497494999999999e+01
   &PREP [&Type "Double"]       1.5490530000000000e+00
   &FOCK [&Type "Double"]       8.2698069999999984e+00
   &DENS [&Type "Double"]       1.4063700000000168e-01
   &ETOT [&Type "Double"]       7.3903000000000052e-02
   &POP [&Type "Double"]       1.3223439999999993e+00
   &TRAFO [&Type "Double"]       7.9581999999999375e-02
   &DIIS [&Type "Double"]       3.2403499999999941e-01
   &SOSCF [&Type "Double"]       1.7665839999999999e+00
   &XC [&Type "Double"]       1.7995840000000030e+00
   &FOCKSTART [&Type "Double"]       3.0775999999999915e-02
   &SOLV [&Type "Double"]       1.0608499999999998e+00
   &SOLV_INIT [&Type "Double"]       1.0447199999999990e-01
   &INT_PREP [&Type "Double"]       2.0000000011677344e-06
   &INT_BF [&Type "Double"]       1.3549100000000047e-01
   &INT_DENS [&Type "Double"]       1.1886199999999425e-01
   &INT_DENSIO [&Type "Double"]       3.0440919779999995e+03
   &INT_FUNC [&Type "Double"]       1.1993999999992067e-02
   &INT_POT [&Type "Double"]       1.1114300000001087e-01
   &INT_POTIO [&Type "Double"]       4.8210000000046271e-03
   &INT_SUM [&Type "Double"]       1.0380000000012046e-03
   &SPLITRIJ [&Type "Double"]       6.4404400000000317e-01
   &COSX [&Type "Double"]       5.0735460000000039e+00
$End
$VdW_Correction
   &GeometryIndex 374
   &vdW [&Type "Double"]      -3.3685844112622709e-02
$End
$Single_Point_Data
   &GeometryIndex 374
   &FinalEnergy [&Type "Double"]      -1.9671029271513810e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 374
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       6.3733923840281215e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.4434795621596428e-05
1                                     -2.6348086212537122e-05
2                                      9.7611969733073312e-06
3                                      1.7479004918546188e-05
4                                      6.1268168109859919e-05
5                                     -6.8968290027395906e-05
6                                      2.5451960231194672e-04
7                                     -2.7777238504124435e-04
8                                      1.0063699328141125e-04
9                                     -1.8009236964683720e-04
10                                    -2.2006622907820789e-05
11                                     7.8503171196921606e-05
12                                     3.9184529795743676e-05
13                                     2.1302123776381567e-05
14                                    -1.1247957782662543e-05
15                                    -2.2619778518433512e-05
16                                     2.4086866970453991e-05
17                                    -1.7370242672770487e-05
18                                     1.3934262711191837e-06
19                                     1.8124071613430414e-06
20                                    -1.1530856405944668e-05
21                                    -3.9431790097200917e-07
22                                    -4.7498970616636582e-06
23                                    -1.1820357831286417e-05
24                                    -5.4847761592799037e-07
25                                     6.7468973613012259e-07
26                                     7.7046101185418762e-07
27                                     9.7383600311710483e-06
28                                     2.1440927569881213e-05
29                                    -2.9669478524599438e-05
30                                     6.4409895965097239e-07
31                                    -3.4662334350507324e-06
32                                    -8.4564718547128020e-06
33                                     2.9461984363084415e-01
34                                    -3.2883928049760247e-01
35                                    -8.8998014907050976e-02
36                                     9.4525463344101836e-06
37                                    -1.3823653789952654e-04
38                                    -4.1325543286715435e-05
39                                     3.4218079925574544e-05
40                                     2.0210408922050163e-05
41                                     1.4322024498721292e-06
42                                    -7.7296524918205338e-05
43                                    -1.4265609629776307e-06
44                                     3.3980875393516352e-05
45                                     2.3794373776242093e-04
46                                    -1.1234359481507574e-04
47                                    -1.7339232668331063e-04
48                                    -2.9497166954025134e-01
49                                     3.2922846450792570e-01
50                                     8.9132065393102894e-02
51                                     5.2638402151895585e-05
52                                     4.6369827077180495e-05
53                                     1.4646002689137916e-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 375
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.599068972514    4.168480907859    3.889079903463
              C     -3.298260235117    5.130260950275    3.064466390389
              C     -1.073202769672    3.759328451002    3.410710369484
              C     -1.188577573820    1.401729929894    4.586319538529
              C     -3.488498273470    0.432884001898    5.409946598690
              C     -5.696839918101    1.817471635546    5.065298181648
              H     -7.315698963383    5.244236640995    3.603685760797
              H     -7.489256509989    1.062939920768    5.700115496278
              H     -3.228732367339    6.953476361038    2.132562135665
              H      0.528114918105    0.315023091435    4.851697307208
              H     -3.558370474524   -1.402118097767    6.311879964725
              C      1.441675939651    4.814445765293    2.593966005022
              N      2.583796144170    6.463627116226    4.608652652244
              H      2.743759995602    5.437106013274    6.229328758709
              H      1.361573148787    7.888631615641    5.022225450992
              H      1.204654696973    6.001978866219    0.928354764018
              H      2.437073904157    3.703474940779    2.295526676679
              Cu     5.867751272046    7.925844487636    3.831172683780
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 375
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
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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                                     -1.2584043193484717e-01
1                                     -2.1186214454003860e-01
2                                      1.3826052021153146e-01
3                                     -2.0344608476228565e-01
4                                     -1.2610137294085533e-01
5                                     -1.3601119919691307e-01
6                                      1.4242940922953329e-01
7                                      1.4441808658861044e-01
8                                      1.3640416383730058e-01
9                                      1.3712595337687039e-01
10                                     1.4231888065381115e-01
11                                    -9.1572310084512942e-02
12                                    -4.3256494940931667e-01
13                                     2.7432024783729103e-01
14                                     2.7593674261345136e-01
15                                     1.4272895039123701e-01
16                                     1.4254206020733862e-01
17                                     6.5091347792206022e-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 375
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3492661137195228e-01
1                                     -1.1136834869357237e-01
2                                     -1.4170325281828422e-01
3                                     -1.0966010660658743e-01
4                                     -1.3510231337210143e-01
5                                     -1.3440608756441996e-01
6                                      1.5051379646794782e-01
7                                      1.5042805644689650e-01
8                                      1.5254704482010384e-01
9                                      1.5337537045544403e-01
10                                     1.5049626664611115e-01
11                                    -1.5801033925033092e-01
12                                    -2.5004867066602543e-03
13                                     1.9789993110693715e-01
14                                     1.9777477816005695e-01
15                                     1.6240044647970131e-01
16                                     3.8233960175511283e-02
17                                     5.7400789562540311e-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 375
   &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                                      1.4106153329440523e+00
1                                      1.3839926466757391e+00
2                                      9.7373621740956917e-01
3                                      1.3372646842509268e+00
4                                      9.7779270705553567e-01
5                                      1.3466347679663935e+00
6                                      9.0118622896755762e-01
7                                      1.4028541705952369e+00
8                                      9.7831736638854139e-01
9                                      1.3894203537284455e+00
10                                     9.7323394525798268e-01
11                                     9.6773665450984070e-01
12                                     8.2806273033133437e-01
13                                     9.7557121014156323e-01
14                                     1.0390333348243848e+00
15                                     9.1030138422786788e-01
16                                     9.1309819580119911e-01
17                                     6.5240599647814312e-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                                      6.1258404319348454e+00
1                                      6.2118621445400315e+00
2                                      5.8617394797884685e+00
3                                      6.2034460847622883e+00
4                                      6.1261013729408518e+00
5                                      6.1360111991969148e+00
6                                      8.5757059077046760e-01
7                                      8.5558191341138978e-01
8                                      8.6359583616269953e-01
9                                      8.6287404662312939e-01
10                                     8.5768111934618874e-01
11                                     6.0915723100845165e+00
12                                     7.4325649494093167e+00
13                                     7.2567975216270886e-01
14                                     7.2406325738654886e-01
15                                     8.5727104960876277e-01
16                                     8.5745793979266116e-01
17                                     2.8349086522077936e+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                                     -1.2584043193484540e-01
1                                     -2.1186214454003149e-01
2                                      1.3826052021153146e-01
3                                     -2.0344608476228832e-01
4                                     -1.2610137294085177e-01
5                                     -1.3601119919691484e-01
6                                      1.4242940922953240e-01
7                                      1.4441808658861022e-01
8                                      1.3640416383730047e-01
9                                      1.3712595337687061e-01
10                                     1.4231888065381126e-01
11                                    -9.1572310084516495e-02
12                                    -4.3256494940931667e-01
13                                     2.7432024783729114e-01
14                                     2.7593674261345114e-01
15                                     1.4272895039123723e-01
16                                     1.4254206020733884e-01
17                                     6.5091347792206378e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8692278899776067e+00
1                                      3.9103884249516456e+00
2                                      3.5838743516662150e+00
3                                      3.9036360019366096e+00
4                                      3.8666187573235753e+00
5                                      3.8820779943791202e+00
6                                      9.6515134541982328e-01
7                                      9.6407544942227641e-01
8                                      9.6998728825097524e-01
9                                      9.6795913851331306e-01
10                                     9.6510203082756407e-01
11                                     3.7630423286102364e+00
12                                     3.3411940982309147e+00
13                                     9.3078876577610803e-01
14                                     9.3048183968001752e-01
15                                     9.7042901797905290e-01
16                                     1.0124472659098784e+00
17                                     7.0158278432268162e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8692278899777861e+00
1                                      3.9103884249517318e+00
2                                      3.5838743516659655e+00
3                                      3.9036360019363290e+00
4                                      3.8666187573232893e+00
5                                      3.8820779943790367e+00
6                                      9.6515134541984593e-01
7                                      9.6407544942226164e-01
8                                      9.6998728825101066e-01
9                                      9.6795913851327786e-01
10                                     9.6510203082750923e-01
11                                     3.7630423286101609e+00
12                                     3.3411940982309218e+00
13                                     9.3078876577611802e-01
14                                     9.3048183968002207e-01
15                                     9.7042901797903791e-01
16                                     1.0124472659098949e+00
17                                     7.0158278432283083e-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 375
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670692576061278e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 375
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670692576061278e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9004618245655507e+01
   &eCorr [&Type "Double"]      -3.8592871684087795e+00
   &eXC [&Type "Double"]      -9.2863905414064291e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 375
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0034957700000000e-01
   &NPoints [&Type "Integer"] 1686
   &SurfaceArea [&Type "Double"]       6.3138544337099995e+02
$End
$SCF_Timings
   &GeometryIndex 375
   &TOTAL [&Type "Double"]       7.4526869999999992e+00
   &PREP [&Type "Double"]       1.5537890000000001e+00
   &FOCK [&Type "Double"]       6.2158749999999996e+00
   &DENS [&Type "Double"]       6.7812000000000872e-02
   &ETOT [&Type "Double"]       3.6224000000001588e-02
   &POP [&Type "Double"]       1.0327780000000004e+00
   &TRAFO [&Type "Double"]       3.8463999999999388e-02
   &DIIS [&Type "Double"]       5.5664000000000158e-02
   &SOSCF [&Type "Double"]       2.2306700000000079e-01
   &XC [&Type "Double"]       1.0988390000000003e+00
   &FOCKSTART [&Type "Double"]       2.3022999999999572e-02
   &SOLV [&Type "Double"]       4.7843899999999939e-01
   &SOLV_INIT [&Type "Double"]       1.0051899999999980e-01
   &INT_PREP [&Type "Double"]       9.9999999969568876e-07
   &INT_BF [&Type "Double"]       6.1475000000009050e-02
   &INT_DENS [&Type "Double"]       6.3817999999998154e-02
   &INT_DENSIO [&Type "Double"]       1.5172666030000000e+03
   &INT_FUNC [&Type "Double"]       5.3889999999969795e-03
   &INT_POT [&Type "Double"]       6.5503999999986462e-02
   &INT_POTIO [&Type "Double"]       2.4420000000069386e-03
   &INT_SUM [&Type "Double"]       4.7000000000085862e-04
   &SPLITRIJ [&Type "Double"]       3.5596200000000011e-01
   &COSX [&Type "Double"]       4.6662990000000004e+00
$End
$VdW_Correction
   &GeometryIndex 375
   &vdW [&Type "Double"]      -3.3686698605002979e-02
$End
$Single_Point_Data
   &GeometryIndex 375
   &FinalEnergy [&Type "Double"]      -1.9671029443047328e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 375
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7244804356094630e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7618496113463614e+01
1                                      1.5147836912556606e+01
2                                     -8.8099499716482332e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4420156435241033e+01
1                                     -1.3243576214185039e+01
2                                      1.0081524215731643e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1983396782225810e+00
1                                      1.9042606983715675e+00
2                                      1.2715742440834099e-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 376
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597621349594    4.167864605712    3.888076980919
              C     -3.296491851311    5.128855708821    3.063438272247
              C     -1.071790469407    3.757523916009    3.410389561407
              C     -1.187848394777    1.400325622744    4.586734316409
              C     -3.488091352616    0.432268117087    5.410388927259
              C     -5.696073982195    1.817251724809    5.065030896964
              H     -7.313970254599    5.243922584965    3.602131399354
              H     -7.488740739649    1.063332210758    5.699869515283
              H     -3.226432924974    6.951758879788    2.130962760298
              H      0.528562945579    0.313310159148    4.852667013792
              H     -3.558493655088   -1.402431193955    6.312897256397
              C      1.443429409056    4.811805785363    2.593616432240
              N      2.585681437967    6.461366287098    4.607917983479
              H      2.745212612371    5.435323897991    6.228940008875
              H      1.363734231148    7.886782100439    5.020888593036
              H      1.206883185154    5.998863525213    0.927598675876
              H      2.413878969630    3.728114034826    2.303066438670
              Cu     5.870066144865    7.922584631194    3.830373605815
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 376
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2574246166074943e-01
1                                     -2.1209234266798571e-01
2                                      1.3675230887182721e-01
3                                     -2.0252963100695265e-01
4                                     -1.2589023274129740e-01
5                                     -1.3610437748392634e-01
6                                      1.4244144090501898e-01
7                                      1.4441027736223244e-01
8                                      1.3642687930034558e-01
9                                      1.3715797471503910e-01
10                                     1.4232938090480451e-01
11                                    -8.3783211428645643e-02
12                                    -4.3347464872646313e-01
13                                     2.7431704251117695e-01
14                                     2.7599756542976817e-01
15                                     1.4220237149430648e-01
16                                     1.3670161516851975e-01
17                                     6.5088004905325647e-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 376
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3491222350787702e-01
1                                     -1.1126135056886977e-01
2                                     -1.3967446459798261e-01
3                                     -1.0945191698085299e-01
4                                     -1.3508929090845712e-01
5                                     -1.3439950196147077e-01
6                                      1.5051206526453120e-01
7                                      1.5042820117559053e-01
8                                      1.5254449566137496e-01
9                                      1.5341628799025719e-01
10                                     1.5049833058197293e-01
11                                    -1.5095703283199935e-01
12                                    -1.0787304800965458e-03
13                                     1.9796321583404408e-01
14                                     1.9790459114131531e-01
15                                     1.6363717353089557e-01
16                                     2.5605892584812051e-02
17                                     5.7431425807303071e-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"] 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                                      1.4105007273206056e+00
1                                      1.3839511157644120e+00
2                                      9.7374952399843717e-01
3                                      1.3379398164611314e+00
4                                      9.7778935876667972e-01
5                                      1.3466084752061969e+00
6                                      9.0116403030921544e-01
7                                      1.4026026641860858e+00
8                                      9.7844694979897595e-01
9                                      1.3894796964860205e+00
10                                     9.7322156953246908e-01
11                                     9.6776210735696355e-01
12                                     8.2464348054645764e-01
13                                     9.7515979608244541e-01
14                                     1.0488689007008429e+00
15                                     9.1030341848314944e-01
16                                     9.1323688339000431e-01
17                                     6.5263834230088891e-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                                      6.1257424616607477e+00
1                                      6.2120923426679910e+00
2                                      5.8632476911281728e+00
3                                      6.2025296310069500e+00
4                                      6.1258902327413018e+00
5                                      6.1361043774839246e+00
6                                      8.5755855909498058e-01
7                                      8.5558972263776745e-01
8                                      8.6357312069965475e-01
9                                      8.6284202528496112e-01
10                                     8.5767061909519549e-01
11                                     6.0837832114286474e+00
12                                     7.4334746487264605e+00
13                                     7.2568295748882328e-01
14                                     7.2400243457023150e-01
15                                     8.5779762850569319e-01
16                                     8.6329838483148014e-01
17                                     2.8349119950946800e+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                                     -1.2574246166074765e-01
1                                     -2.1209234266799104e-01
2                                      1.3675230887182721e-01
3                                     -2.0252963100694998e-01
4                                     -1.2589023274130184e-01
5                                     -1.3610437748392457e-01
6                                      1.4244144090501942e-01
7                                      1.4441027736223255e-01
8                                      1.3642687930034525e-01
9                                      1.3715797471503888e-01
10                                     1.4232938090480451e-01
11                                    -8.3783211428647419e-02
12                                    -4.3347464872646047e-01
13                                     2.7431704251117672e-01
14                                     2.7599756542976850e-01
15                                     1.4220237149430681e-01
16                                     1.3670161516851986e-01
17                                     6.5088004905319963e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8689935197781002e+00
1                                      3.9105028206843429e+00
2                                      3.5833294316508599e+00
3                                      3.9015368238749204e+00
4                                      3.8661805307056767e+00
5                                      3.8822298675667906e+00
6                                      9.6515010194716999e-01
7                                      9.6408021812477129e-01
8                                      9.6994871064317922e-01
9                                      9.6793827134920740e-01
10                                     9.6509440578440053e-01
11                                     3.7670210157367974e+00
12                                     3.3392732192303480e+00
13                                     9.3077848962087173e-01
14                                     9.3050371726106851e-01
15                                     9.7024263403100286e-01
16                                     1.0202657089897076e+00
17                                     7.0160017724803936e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8689935197781971e+00
1                                      3.9105028206843455e+00
2                                      3.5833294316505802e+00
3                                      3.9015368238746824e+00
4                                      3.8661805307056962e+00
5                                      3.8822298675668323e+00
6                                      9.6515010194722228e-01
7                                      9.6408021812477163e-01
8                                      9.6994871064317256e-01
9                                      9.6793827134917065e-01
10                                     9.6509440578443595e-01
11                                     3.7670210157366313e+00
12                                     3.3392732192304511e+00
13                                     9.3077848962088328e-01
14                                     9.3050371726107461e-01
15                                     9.7024263403097022e-01
16                                     1.0202657089896552e+00
17                                     7.0160017724802515e-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 376
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670509288934745e+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"]      -1.9670509288934745e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9013423460111383e+01
   &eCorr [&Type "Double"]      -3.8596639235810133e+00
   &eXC [&Type "Double"]      -9.2873087383692393e+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"]      -1.0035095700000000e-01
   &NPoints [&Type "Integer"] 1687
   &SurfaceArea [&Type "Double"]       6.3129600260400002e+02
$End
$SCF_Timings
   &GeometryIndex 376
   &TOTAL [&Type "Double"]       8.3844290000000008e+00
   &PREP [&Type "Double"]       1.6437850000000001e+00
   &FOCK [&Type "Double"]       6.7491729999999981e+00
   &DENS [&Type "Double"]       1.0987999999999865e-01
   &ETOT [&Type "Double"]       5.4277999999999604e-02
   &POP [&Type "Double"]       1.0117649999999987e+00
   &TRAFO [&Type "Double"]       9.0883000000001157e-02
   &DIIS [&Type "Double"]       3.7071200000000104e-01
   &SOSCF [&Type "Double"]       1.2088799999999944e-01
   &XC [&Type "Double"]       1.5086049999999975e+00
   &FOCKSTART [&Type "Double"]       3.3037000000000205e-02
   &SOLV [&Type "Double"]       8.5069099999999853e-01
   &SOLV_INIT [&Type "Double"]       1.3387900000000008e-01
   &SOLV_FINAL [&Type "Double"]       1.0000000010279564e-06
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       9.7729000000001065e-02
   &INT_DENS [&Type "Double"]       9.9650000000009342e-02
   &INT_DENSIO [&Type "Double"]       1.9423283799999999e+03
   &INT_FUNC [&Type "Double"]       8.8209999999837585e-03
   &INT_POT [&Type "Double"]       1.0046999999999029e-01
   &INT_POTIO [&Type "Double"]       3.6340000000070205e-03
   &INT_SUM [&Type "Double"]       5.7900000000055130e-04
   &SPLITRIJ [&Type "Double"]       4.7648299999999955e-01
   &COSX [&Type "Double"]       4.3126990000000003e+00
$End
$VdW_Correction
   &GeometryIndex 376
   &vdW [&Type "Double"]      -3.3695178205514334e-02
$End
$Single_Point_Data
   &GeometryIndex 376
   &FinalEnergy [&Type "Double"]      -1.9670846240716801e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 376
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       7.3275803748755575e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5263871919738645e-05
1                                     -2.3424664256998593e-05
2                                      8.1642025811423571e-06
3                                      1.3770057993291672e-05
4                                      5.6573210261128172e-05
5                                     -6.9466566001311292e-05
6                                      2.1648753213034911e-04
7                                     -2.6094064811562386e-04
8                                      1.1410625454677531e-04
9                                     -1.8095329964060996e-04
10                                    -1.8434398795956985e-05
11                                     7.7602782359922283e-05
12                                     3.9456328092016903e-05
13                                     2.0394505572022149e-05
14                                    -1.0425431878091933e-05
15                                    -2.2106025164446950e-05
16                                     2.2959871319154206e-05
17                                    -1.6052757141036772e-05
18                                     2.3575693862215802e-06
19                                     9.7614587953344096e-07
20                                    -1.1854522109652704e-05
21                                    -4.9404218942884293e-07
22                                    -5.3390653261697234e-06
23                                    -1.1691029730889104e-05
24                                     4.4584040835538800e-09
25                                     8.6870530769143440e-07
26                                     3.9953531938598111e-07
27                                     9.1903798742742470e-06
28                                     1.9556302868824150e-05
29                                    -2.7573271035253094e-05
30                                     8.2415595404826709e-07
31                                    -3.0915784956427072e-06
32                                    -8.1957608458459738e-06
33                                     3.3882667460384769e-01
34                                    -3.7844087987495956e-01
35                                    -1.0109468440061886e-01
36                                     7.2349961053452946e-06
37                                    -9.7734184182797523e-05
38                                    -2.0083955345145472e-05
39                                     3.6472294916661851e-05
40                                     1.9325722923599451e-05
41                                     9.5221237504298064e-07
42                                    -7.6944882824051453e-05
43                                    -2.9803819430822254e-06
44                                     3.7675228912688319e-05
45                                     2.2167193499556583e-04
46                                    -8.4985033118884249e-05
47                                    -1.8108777346385050e-04
48                                    -3.3911707274960085e-01
49                                     3.7875045798868945e-01
50                                     1.0119584125933437e-01
51                                     4.8690335996387502e-05
52                                     4.6697279128226667e-05
53                                     1.6373734985072492e-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 377
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.597394705205    4.168112620665    3.889800964109
              C     -3.296493220182    5.129594464185    3.065196580622
              C     -1.071881439645    3.757912588999    3.410693047346
              C     -1.187574070755    1.399847857188    4.585306694456
              C     -3.487692507368    0.431184671957    5.408743462950
              C     -5.695645519741    1.816569748743    5.065006642645
              H     -7.313786613813    5.244450929402    3.605176434484
              H     -7.488185265516    1.062313082679    5.699805161669
              H     -3.226573498693    6.953116485714    2.133919080698
              H      0.528867066849    0.312636272750    4.850377180539
              H     -3.557953951566   -1.404136854449    6.309996434311
              C      1.443876145140    4.810762830375    2.594128048669
              N      2.584267360095    6.463837408108    4.606648837918
              H      2.738174369031    5.441628767677    6.230668161902
              H      1.364295148737    7.892661175711    5.013061257234
              H      1.207605253441    5.995644842798    0.926779308234
              H      2.414671941121    3.726466727036    2.307009708345
              Cu     5.873317469630    7.916218978474    3.832671632189
$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                                     -1.2567178034176507e-01
1                                     -2.1234950356617865e-01
2                                      1.3702385453587418e-01
3                                     -2.0245598168566303e-01
4                                     -1.2594904052571287e-01
5                                     -1.3613370253276003e-01
6                                      1.4244961225249519e-01
7                                      1.4441352335131230e-01
8                                      1.3642066737214265e-01
9                                      1.3714883389671706e-01
10                                     1.4232417752422588e-01
11                                    -8.3650069561569396e-02
12                                    -4.3349689519596168e-01
13                                     2.7430064357071215e-01
14                                     2.7599264491449249e-01
15                                     1.4226803227437712e-01
16                                     1.3652800277655530e-01
17                                     6.5083698094063536e-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                                     -1.3490146579898976e-01
1                                     -1.1126929186734902e-01
2                                     -1.3970361834670264e-01
3                                     -1.0942802556381803e-01
4                                     -1.3508963408348773e-01
5                                     -1.3440892673740379e-01
6                                      1.5051484370599844e-01
7                                      1.5042770753098600e-01
8                                      1.5254691350928284e-01
9                                      1.5342519679527611e-01
10                                     1.5049333640968265e-01
11                                    -1.5091779816450579e-01
12                                    -1.0668915000726642e-03
13                                     1.9797199063116555e-01
14                                     1.9786065718146528e-01
15                                     1.6362121951489572e-01
16                                     2.5612404663429067e-02
17                                     5.7431138212007582e-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"] 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                                      1.4105943001030461e+00
1                                      1.3838899253526975e+00
2                                      9.7376140281418289e-01
3                                      1.3377882410768276e+00
4                                      9.7781720369096092e-01
5                                      1.3467710395563719e+00
6                                      9.0088260983317725e-01
7                                      1.4025482622206975e+00
8                                      9.7843410312895540e-01
9                                      1.3895561408361874e+00
10                                     9.7321609564077405e-01
11                                     9.6774838389225049e-01
12                                     8.2456891368276564e-01
13                                     9.7513951084351747e-01
14                                     1.0489936716044013e+00
15                                     9.1030919478615568e-01
16                                     9.1324956404979518e-01
17                                     6.5272152978871256e-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                                      6.1256717803417651e+00
1                                      6.2123495035661742e+00
2                                      5.8629761454641294e+00
3                                      6.2024559816856613e+00
4                                      6.1259490405257138e+00
5                                      6.1361337025327654e+00
6                                      8.5755038774750514e-01
7                                      8.5558647664868814e-01
8                                      8.6357933262785758e-01
9                                      8.6285116610328272e-01
10                                     8.5767582247577390e-01
11                                     6.0836500695615738e+00
12                                     7.4334968951959608e+00
13                                     7.2569935642928773e-01
14                                     7.2400735508550751e-01
15                                     8.5773196772562299e-01
16                                     8.6347199722344503e-01
17                                     2.8349163019059358e+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                                     -1.2567178034176507e-01
1                                     -2.1234950356617421e-01
2                                      1.3702385453587063e-01
3                                     -2.0245598168566126e-01
4                                     -1.2594904052571376e-01
5                                     -1.3613370253276535e-01
6                                      1.4244961225249486e-01
7                                      1.4441352335131186e-01
8                                      1.3642066737214242e-01
9                                      1.3714883389671728e-01
10                                     1.4232417752422610e-01
11                                    -8.3650069561573837e-02
12                                    -4.3349689519596080e-01
13                                     2.7430064357071227e-01
14                                     2.7599264491449249e-01
15                                     1.4226803227437701e-01
16                                     1.3652800277655497e-01
17                                     6.5083698094064246e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8690069300547183e+00
1                                      3.9105446474149552e+00
2                                      3.5828322157460484e+00
3                                      3.9017877936634946e+00
4                                      3.8662016840626965e+00
5                                      3.8822398825983626e+00
6                                      9.6514532932574826e-01
7                                      9.6407982547881621e-01
8                                      9.6997136476547130e-01
9                                      9.6793337951262171e-01
10                                     9.6509876497555824e-01
11                                     3.7668219868489867e+00
12                                     3.3393229149621781e+00
13                                     9.3079867237605818e-01
14                                     9.3050552374716267e-01
15                                     9.7021278742736694e-01
16                                     1.0203084874978132e+00
17                                     7.0167852694723365e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8690069300547423e+00
1                                      3.9105446474148673e+00
2                                      3.5828322157460883e+00
3                                      3.9017877936635728e+00
4                                      3.8662016840628173e+00
5                                      3.8822398825984088e+00
6                                      9.6514532932575403e-01
7                                      9.6407982547880811e-01
8                                      9.6997136476543733e-01
9                                      9.6793337951261760e-01
10                                     9.6509876497559521e-01
11                                     3.7668219868490329e+00
12                                     3.3393229149621142e+00
13                                     9.3079867237604330e-01
14                                     9.3050552374715134e-01
15                                     9.7021278742739092e-01
16                                     1.0203084874977875e+00
17                                     7.0167852694715549e-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 377
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670509387336392e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 377
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670509387336392e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9013480275100761e+01
   &eCorr [&Type "Double"]      -3.8596702466238693e+00
   &eXC [&Type "Double"]      -9.2873150521724625e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 377
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035130100000000e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3121658388100002e+02
$End
$SCF_Timings
   &GeometryIndex 377
   &TOTAL [&Type "Double"]       1.4322639000000001e+01
   &PREP [&Type "Double"]       1.6643710000000000e+00
   &FOCK [&Type "Double"]       1.2305716999999998e+01
   &DENS [&Type "Double"]       8.3458999999999506e-02
   &ETOT [&Type "Double"]       4.3750000000003286e-02
   &POP [&Type "Double"]       1.3050139999999999e+00
   &TRAFO [&Type "Double"]       4.2350000000000776e-02
   &DIIS [&Type "Double"]       5.5234000000000005e-02
   &SOSCF [&Type "Double"]       2.5913999999999948e-01
   &XC [&Type "Double"]       5.3564429999999996e+00
   &FOCKSTART [&Type "Double"]       2.4097999999999509e-02
   &SOLV [&Type "Double"]       6.9809699999999841e-01
   &SOLV_INIT [&Type "Double"]       1.2075700000000000e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       8.8455999999998536e-02
   &INT_DENS [&Type "Double"]       8.1435999999992070e-02
   &INT_DENSIO [&Type "Double"]       2.9197329709999995e+03
   &INT_FUNC [&Type "Double"]       7.8920000000044510e-03
   &INT_POT [&Type "Double"]       8.6608000000015561e-02
   &INT_POTIO [&Type "Double"]       2.8129999999895183e-03
   &INT_SUM [&Type "Double"]       5.7400000000029650e-04
   &SPLITRIJ [&Type "Double"]       3.9699999999999802e-01
   &COSX [&Type "Double"]       6.2306470000000012e+00
$End
$VdW_Correction
   &GeometryIndex 377
   &vdW [&Type "Double"]      -3.3696196342960789e-02
$End
$Single_Point_Data
   &GeometryIndex 377
   &FinalEnergy [&Type "Double"]      -1.9670846349299823e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 377
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7242964956566968e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7646235075947477e+01
1                                      1.5104149736951102e+01
2                                     -8.7680967129281773e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4448072891266882e+01
1                                     -1.3199962977600212e+01
2                                      1.0041509982552550e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1981621846805943e+00
1                                      1.9041867593508908e+00
2                                      1.2734132696243727e-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 378
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.595946827997    4.167495227196    3.888798952350
              C     -3.294723614113    5.128187622641    3.064171802095
              C     -1.070468530864    3.756106198813    3.410378722850
              C     -1.186845846901    1.398441827465    4.585728665583
              C     -3.487287513415    0.430567539328    5.409190582963
              C     -5.694880906606    1.816348909376    5.064740997920
              H     -7.312057177316    5.244136058814    3.603620538214
              H     -7.487671552703    1.062704845972    5.699558910248
              H     -3.224271593595    6.951397217749    2.132322508846
              H      0.529313648305    0.310921485098    4.851356503045
              H     -3.558080262891   -1.404451038769    6.311019061194
              C      1.445630719683    4.808120341246    2.593788326633
              N      2.586152790301    6.461574285429    4.605923357045
              H      2.739625747481    5.439847296957    6.230286982598
              H      1.366457797828    7.890806825328    5.011730813955
              H      1.209836471922    5.992525774835    0.926033368375
              H      2.391479782852    3.751135980091    2.314449757320
              Cu     5.875630829590    7.912956200443    3.831888787088
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 378
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2563420327416530e-01
1                                     -2.1252833101409241e-01
2                                      1.3534078420432394e-01
3                                     -2.0137495773220770e-01
4                                     -1.2574426841891118e-01
5                                     -1.3617509519524162e-01
6                                      1.4246169826172461e-01
7                                      1.4440851507007246e-01
8                                      1.3645037222088718e-01
9                                      1.3717606531201598e-01
10                                     1.4232410967742237e-01
11                                    -7.4082940232518268e-02
12                                    -4.3444835352192435e-01
13                                     2.7430697233749934e-01
14                                     2.7605223965058068e-01
15                                     1.4171415256957265e-01
16                                     1.2893662372027193e-01
17                                     6.5081661636456900e-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 378
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3488849954305415e-01
1                                     -1.1115198697488271e-01
2                                     -1.3759836571888595e-01
3                                     -1.0922559399122989e-01
4                                     -1.3507695077385318e-01
5                                     -1.3440219174211254e-01
6                                      1.5051471986745868e-01
7                                      1.5042881719761236e-01
8                                      1.5254580047031063e-01
9                                      1.5346783938895603e-01
10                                     1.5049692361458089e-01
11                                    -1.4332243600052408e-01
12                                     4.1726225320104504e-04
13                                     1.9803801025770140e-01
14                                     1.9799209439463672e-01
15                                     1.6492566727238667e-01
16                                     1.2214825230683846e-02
17                                     5.7462406479688610e-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 378
   &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                                      1.4104101893785348e+00
1                                      1.3838428874676123e+00
2                                      9.7379698949274107e-01
3                                      1.3385068715658057e+00
4                                      9.7781906878790259e-01
5                                      1.3467113758020941e+00
6                                      9.0114161236267953e-01
7                                      1.4022497482745551e+00
8                                      9.7856633167984952e-01
9                                      1.3896101765820910e+00
10                                     9.7322233173493189e-01
11                                     9.6777838157944085e-01
12                                     8.2084598665149877e-01
13                                     9.7472911403423734e-01
14                                     1.0603046636163687e+00
15                                     9.1031095769188508e-01
16                                     9.1337304773052175e-01
17                                     6.5295470584537285e-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                                      6.1256342032741689e+00
1                                      6.2125283310140915e+00
2                                      5.8646592157956752e+00
3                                      6.2013749577322095e+00
4                                      6.1257442684189165e+00
5                                      6.1361750951952416e+00
6                                      8.5753830173827517e-01
7                                      8.5559148492992709e-01
8                                      8.6354962777911304e-01
9                                      8.6282393468798368e-01
10                                     8.5767589032257807e-01
11                                     6.0740829402325174e+00
12                                     7.4344483535219235e+00
13                                     7.2569302766250066e-01
14                                     7.2394776034941899e-01
15                                     8.5828584743042691e-01
16                                     8.7106337627972796e-01
17                                     2.8349183383635435e+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                                     -1.2563420327416885e-01
1                                     -2.1252833101409152e-01
2                                      1.3534078420432483e-01
3                                     -2.0137495773220948e-01
4                                     -1.2574426841891650e-01
5                                     -1.3617509519524162e-01
6                                      1.4246169826172483e-01
7                                      1.4440851507007291e-01
8                                      1.3645037222088696e-01
9                                      1.3717606531201632e-01
10                                     1.4232410967742193e-01
11                                    -7.4082940232517380e-02
12                                    -4.3444835352192346e-01
13                                     2.7430697233749934e-01
14                                     2.7605223965058101e-01
15                                     1.4171415256957309e-01
16                                     1.2893662372027204e-01
17                                     6.5081661636456545e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8687423131493572e+00
1                                      3.9105726944596260e+00
2                                      3.5824340330525803e+00
3                                      3.8993629822888902e+00
4                                      3.8657374594253824e+00
5                                      3.8823627626149788e+00
6                                      9.6514496140023875e-01
7                                      9.6407919368850914e-01
8                                      9.6991936376914933e-01
9                                      9.6793514210181453e-01
10                                     9.6509475527322008e-01
11                                     3.7720416060282753e+00
12                                     3.3372216893739992e+00
13                                     9.3077561178329693e-01
14                                     9.3052662879277959e-01
15                                     9.6999076409938079e-01
16                                     1.0293989312856922e+00
17                                     7.0168310733175332e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8687423131495118e+00
1                                      3.9105726944597219e+00
2                                      3.5824340330525910e+00
3                                      3.8993629822889639e+00
4                                      3.8657374594252287e+00
5                                      3.8823627626149850e+00
6                                      9.6514496140028172e-01
7                                      9.6407919368847217e-01
8                                      9.6991936376915189e-01
9                                      9.6793514210186826e-01
10                                     9.6509475527318833e-01
11                                     3.7720416060283108e+00
12                                     3.3372216893740010e+00
13                                     9.3077561178330925e-01
14                                     9.3052662879278036e-01
15                                     9.6999076409939666e-01
16                                     1.0293989312856944e+00
17                                     7.0168310733173911e-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 378
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670299422825133e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 378
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670299422825133e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9022455607578109e+01
   &eCorr [&Type "Double"]      -3.8600502351749437e+00
   &eXC [&Type "Double"]      -9.2882505842753048e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 378
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035294400000000e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3117136377199995e+02
$End
$SCF_Timings
   &GeometryIndex 378
   &TOTAL [&Type "Double"]       1.0342742999999999e+01
   &PREP [&Type "Double"]       1.6275029999999999e+00
   &FOCK [&Type "Double"]       8.6698999999999984e+00
   &DENS [&Type "Double"]       1.4760299999999837e-01
   &ETOT [&Type "Double"]       7.1057999999999844e-02
   &POP [&Type "Double"]       1.3115560000000013e+00
   &TRAFO [&Type "Double"]       8.4884000000000182e-02
   &DIIS [&Type "Double"]       3.4175400000000034e-01
   &SOSCF [&Type "Double"]       2.5848799999999983e-01
   &XC [&Type "Double"]       1.8100369999999986e+00
   &FOCKSTART [&Type "Double"]       3.1089999999997842e-02
   &SOLV [&Type "Double"]       1.1112279999999992e+00
   &SOLV_INIT [&Type "Double"]       1.1549799999999988e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_PREP [&Type "Double"]       2.0000000011677344e-06
   &INT_BF [&Type "Double"]       1.4739200000001018e-01
   &INT_DENS [&Type "Double"]       1.3350000000001261e-01
   &INT_DENSIO [&Type "Double"]       3.1773366329999999e+03
   &INT_FUNC [&Type "Double"]       1.2618000000003793e-02
   &INT_POT [&Type "Double"]       1.2702399999999781e-01
   &INT_POTIO [&Type "Double"]       5.1320000000112387e-03
   &INT_SUM [&Type "Double"]       1.5859999999983110e-03
   &SPLITRIJ [&Type "Double"]       6.5428500000000001e-01
   &COSX [&Type "Double"]       5.2840480000000003e+00
$End
$VdW_Correction
   &GeometryIndex 378
   &vdW [&Type "Double"]      -3.3704439731629468e-02
$End
$Single_Point_Data
   &GeometryIndex 378
   &FinalEnergy [&Type "Double"]      -1.9670636467222448e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 378
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       8.3973122382398291e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.5653161416725465e-05
1                                     -2.0558182715205638e-05
2                                      7.1933570738589999e-06
3                                      1.1256080143582379e-05
4                                      5.0598805671256888e-05
5                                     -6.9361424010758784e-05
6                                      1.6876908002315697e-04
7                                     -2.4057452252309935e-04
8                                      1.2631093108855470e-04
9                                     -1.8011393745307383e-04
10                                    -1.6569439206361625e-05
11                                     7.6478901010039143e-05
12                                     3.9092214202985710e-05
13                                     1.9920464156387952e-05
14                                    -1.0322596776532786e-05
15                                    -2.2416610873839994e-05
16                                     2.2119731934923636e-05
17                                    -1.5631010805439483e-05
18                                     2.0782616865884442e-06
19                                     9.0898280360923235e-07
20                                    -1.1948586853649458e-05
21                                    -3.7764469958524814e-07
22                                    -5.6968836144633580e-06
23                                    -1.1354529436134920e-05
24                                     4.4156876859624463e-07
25                                     4.9474329196977493e-07
26                                     2.7118227943762193e-07
27                                     9.2664544624791940e-06
28                                     1.6906622731162715e-05
29                                    -2.5244707738586816e-05
30                                     9.1203397266537308e-07
31                                    -3.9700818460758195e-06
32                                    -6.9575968697666187e-06
33                                     3.8839259690863498e-01
34                                    -4.3412040305910338e-01
35                                    -1.1434918804979366e-01
36                                     6.5810166093858199e-06
37                                    -5.1068230978161544e-05
38                                     5.6137688936793866e-06
39                                     3.8454902611330074e-05
40                                     1.8391057727533237e-05
41                                     8.7351920530513629e-07
42                                    -7.5706854557444674e-05
43                                    -6.6921354514689257e-06
44                                     4.0304500045269337e-05
45                                     2.0112247016208952e-04
46                                    -5.1708914723249511e-05
47                                    -1.9113675047894413e-04
48                                    -3.8861372750566231e-01
49                                     4.3434023656043580e-01
50                                     1.1441650633150779e-01
51                                     4.7424618114959294e-05
52                                     4.7664040259504060e-05
53                                     1.7592745895254053e-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 379
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.595721877183    4.167713268778    3.890584803291
              C     -3.294752467651    5.128964980290    3.065998399401
              C     -1.070566917243    3.756552767676    3.410694352715
              C     -1.186521998179    1.397995075212    4.584252302733
              C     -3.486813921164    0.429450900790    5.407484517636
              C     -5.694402945242    1.815606326472    5.064715131898
              H     -7.311895430080    5.244613892922    3.606780140215
              H     -7.487049032761    1.061579818920    5.699487907241
              H     -3.224477873404    6.952826795401    2.135409264838
              H      0.529692948766    0.310312838059    4.848953962512
              H     -3.557428727857   -1.406217640174    6.307994925227
              C      1.445948128949    4.807208053967    2.594402251861
              N      2.584642310161    6.464136225794    4.604580186456
              H      2.732077195938    5.446451475731    6.232069849422
              H      1.367184979576    7.897066534126    5.003465444213
              H      1.210688973352    5.989101524441    0.925148909193
              H      2.392127069323    3.749589501180    2.318603709585
              Cu     5.879163546258    7.905870258426    3.834362579884
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 379
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2555481494273568e-01
1                                     -2.1276906713114752e-01
2                                      1.3552770793523905e-01
3                                     -2.0125801872023796e-01
4                                     -1.2581287535866270e-01
5                                     -1.3622208810569880e-01
6                                      1.4247786804274565e-01
7                                      1.4440866535355590e-01
8                                      1.3645871924567010e-01
9                                      1.3717453997747109e-01
10                                     1.4232123902343896e-01
11                                    -7.3882513944500516e-02
12                                    -4.3447296948744896e-01
13                                     2.7429018013174289e-01
14                                     2.7604327293403141e-01
15                                     1.4177980941699975e-01
16                                     1.2871610230281916e-01
17                                     6.5077424332687173e-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 379
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3487544054718903e-01
1                                     -1.1115552322866762e-01
2                                     -1.3764224233064493e-01
3                                     -1.0920069984576219e-01
4                                     -1.3507172327900108e-01
5                                     -1.3440434866352557e-01
6                                      1.5051617278595353e-01
7                                      1.5042718191767590e-01
8                                      1.5254815395592014e-01
9                                      1.5347726272138829e-01
10                                     1.5049065586567445e-01
11                                    -1.4333020941741648e-01
12                                     4.5025724914182774e-04
13                                     1.9805150548872308e-01
14                                     1.9795213963823632e-01
15                                     1.6489886607148507e-01
16                                     1.2235906393589402e-02
17                                     5.7463208522460008e-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 379
   &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                                      1.4105744246623093e+00
1                                      1.3838052661456308e+00
2                                      9.7376438413336919e-01
3                                      1.3383940990915737e+00
4                                      9.7781893784421658e-01
5                                      1.3468765199551018e+00
6                                      9.0086881405898578e-01
7                                      1.4022280428303353e+00
8                                      9.7853646937806005e-01
9                                      1.3897299365475608e+00
10                                     9.7321369213958953e-01
11                                     9.6776116441100946e-01
12                                     8.2076039496829467e-01
13                                     9.7471101435216467e-01
14                                     1.0604598817429627e+00
15                                     9.1031768199717300e-01
16                                     9.1338518647539935e-01
17                                     6.5303943880509840e-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                                      6.1255548149427348e+00
1                                      6.2127690671311511e+00
2                                      5.8644722920647574e+00
3                                      6.2012580187202415e+00
4                                      6.1258128753586627e+00
5                                      6.1362220881057015e+00
6                                      8.5752213195725435e-01
7                                      8.5559133464644432e-01
8                                      8.6354128075432968e-01
9                                      8.6282546002252869e-01
10                                     8.5767876097656115e-01
11                                     6.0738825139445032e+00
12                                     7.4344729694874516e+00
13                                     7.2570981986825722e-01
14                                     7.2395672706596870e-01
15                                     8.5822019058300025e-01
16                                     8.7128389769718084e-01
17                                     2.8349225756673107e+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                                     -1.2555481494273479e-01
1                                     -2.1276906713115107e-01
2                                      1.3552770793524260e-01
3                                     -2.0125801872024152e-01
4                                     -1.2581287535866270e-01
5                                     -1.3622208810570147e-01
6                                      1.4247786804274565e-01
7                                      1.4440866535355568e-01
8                                      1.3645871924567032e-01
9                                      1.3717453997747131e-01
10                                     1.4232123902343885e-01
11                                    -7.3882513944503181e-02
12                                    -4.3447296948745162e-01
13                                     2.7429018013174278e-01
14                                     2.7604327293403130e-01
15                                     1.4177980941699975e-01
16                                     1.2871610230281916e-01
17                                     6.5077424332689304e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8688229847014535e+00
1                                      3.9106641030559608e+00
2                                      3.5820111264745833e+00
3                                      3.8995816737704523e+00
4                                      3.8658515716367017e+00
5                                      3.8824268494421261e+00
6                                      9.6514174225367744e-01
7                                      9.6408299950483345e-01
8                                      9.6993370952230185e-01
9                                      9.6793060184067992e-01
10                                     9.6509819205653236e-01
11                                     3.7718606526627161e+00
12                                     3.3372617530417212e+00
13                                     9.3079780957285330e-01
14                                     9.3052819737224346e-01
15                                     9.6995934406644790e-01
16                                     1.0294623847299276e+00
17                                     7.0176150738204512e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8688229847013789e+00
1                                      3.9106641030559803e+00
2                                      3.5820111264746348e+00
3                                      3.8995816737705198e+00
4                                      3.8658515716365844e+00
5                                      3.8824268494422185e+00
6                                      9.6514174225363070e-01
7                                      9.6408299950482323e-01
8                                      9.6993370952230462e-01
9                                      9.6793060184072488e-01
10                                     9.6509819205648206e-01
11                                     3.7718606526626965e+00
12                                     3.3372617530415862e+00
13                                     9.3079780957284852e-01
14                                     9.3052819737221526e-01
15                                     9.6995934406645967e-01
16                                     1.0294623847298987e+00
17                                     7.0176150738193854e-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 379
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670299509766855e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 379
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670299509766855e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9022550399252339e+01
   &eCorr [&Type "Double"]      -3.8600602632813650e+00
   &eXC [&Type "Double"]      -9.2882610662533708e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 379
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035405000000000e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3108202684499997e+02
$End
$SCF_Timings
   &GeometryIndex 379
   &TOTAL [&Type "Double"]       7.7021980000000001e+00
   &PREP [&Type "Double"]       1.6850020000000001e+00
   &FOCK [&Type "Double"]       6.3097200000000013e+00
   &DENS [&Type "Double"]       6.7762999999999352e-02
   &ETOT [&Type "Double"]       4.1564999999998964e-02
   &POP [&Type "Double"]       1.1018920000000012e+00
   &TRAFO [&Type "Double"]       3.9460999999999302e-02
   &DIIS [&Type "Double"]       5.2639000000000102e-02
   &SOSCF [&Type "Double"]       2.2801500000000052e-01
   &XC [&Type "Double"]       1.1412520000000002e+00
   &FOCKSTART [&Type "Double"]       2.3772999999999378e-02
   &SOLV [&Type "Double"]       5.3147099999999892e-01
   &SOLV_INIT [&Type "Double"]       1.0999300000000001e-01
   &INT_PREP [&Type "Double"]       2.0000000002795559e-06
   &INT_BF [&Type "Double"]       5.8600999999998571e-02
   &INT_DENS [&Type "Double"]       5.8493000000007900e-02
   &INT_DENSIO [&Type "Double"]       1.5060689459999999e+03
   &INT_FUNC [&Type "Double"]       5.4739999999986466e-03
   &INT_POT [&Type "Double"]       5.7769000000003512e-02
   &INT_POTIO [&Type "Double"]       2.3370000000060287e-03
   &INT_SUM [&Type "Double"]       1.0769999999999946e-03
   &SPLITRIJ [&Type "Double"]       4.1249699999999923e-01
   &COSX [&Type "Double"]       4.7572769999999984e+00
$End
$VdW_Correction
   &GeometryIndex 379
   &vdW [&Type "Double"]      -3.3705749650235706e-02
$End
$Single_Point_Data
   &GeometryIndex 379
   &FinalEnergy [&Type "Double"]      -1.9670636567263357e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 379
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7241080093672863e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7674936146971138e+01
1                                      1.5057887005817134e+01
2                                     -8.7172593652503327e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4477017710111863e+01
1                                     -1.3153678058589119e+01
2                                      9.9934420295218596e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1979184368592755e+00
1                                      1.9042089472280157e+00
2                                      1.2761826642715268e-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 380
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.594273765570    4.167094753684    3.889583813560
              C     -3.292981605212    5.127556512158    3.064977152325
              C     -1.069153372716    3.754744466743    3.410386795244
              C     -1.185794757979    1.396587232401    4.584681754550
              C     -3.486410934474    0.428832424341    5.407936634336
              C     -5.693639730970    1.815384493682    5.064451243304
              H     -7.310165282476    5.244298204140    3.605222750667
              H     -7.486537493396    1.061970988343    5.699241435716
              H     -3.222173426063    6.951105744718    2.133815681489
              H      0.530138056816    0.308596073355    4.849943254246
              H     -3.557558292930   -1.406533039007    6.309023097464
              C      1.447703879359    4.804563052297    2.594072744163
              N      2.586527881342    6.461870733251    4.603864322154
              H      2.733527291007    5.444670707798    6.231696537965
              H      1.369349314849    7.895207092549    5.002141737570
              H      1.212923017603    5.985978616605    0.924413616965
              H      2.368937973788    3.774290069410    2.325939196761
              Cu     5.881475208583    7.902604471545    3.833596869842
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 380
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2552842647682638e-01
1                                     -2.1294796526899429e-01
2                                      1.3376186689138780e-01
3                                     -2.0004765910452171e-01
4                                     -1.2557167831806471e-01
5                                     -1.3628099285356754e-01
6                                      1.4248621600793210e-01
7                                      1.4440817001709627e-01
8                                      1.3649616604224302e-01
9                                      1.3719214090151555e-01
10                                     1.4232933976477269e-01
11                                    -6.2445546807671448e-02
12                                    -4.3544823650615427e-01
13                                     2.7431601998767530e-01
14                                     2.7611130240249304e-01
15                                     1.4124540102977190e-01
16                                     1.1913792344028518e-01
17                                     6.5078595885058022e-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 380
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3486075269844466e-01
1                                     -1.1101159861224374e-01
2                                     -1.3544652905186627e-01
3                                     -1.0897052922367134e-01
4                                     -1.3505705585217243e-01
5                                     -1.3440171997689987e-01
6                                      1.5051668904687188e-01
7                                      1.5042876513476666e-01
8                                      1.5254699144145500e-01
9                                      1.5351826759637599e-01
10                                     1.5049426747838424e-01
11                                    -1.3529725588377506e-01
12                                     2.0086297455303992e-03
13                                     1.9812684907662392e-01
14                                     1.9809277529549862e-01
15                                     1.6629914359135201e-01
16                                    -1.9543970538462574e-03
17                                     5.7496745994601639e-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 380
   &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                                      1.4103068431933572e+00
1                                      1.3837540385926044e+00
2                                      9.7382099584852388e-01
3                                      1.3391510477969779e+00
4                                      9.7780606210173016e-01
5                                      1.3468820500595533e+00
6                                      9.0151640601067384e-01
7                                      1.4019944167829741e+00
8                                      9.7865384790279286e-01
9                                      1.3897908790800939e+00
10                                     9.7319043461703181e-01
11                                     9.6778265339579705e-01
12                                     8.1671853043301879e-01
13                                     9.7431063909589000e-01
14                                     1.0733928544204010e+00
15                                     9.1031494613572905e-01
16                                     9.1348630847178758e-01
17                                     6.5325313150572484e-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                                      6.1255284264768264e+00
1                                      6.2129479652689996e+00
2                                      5.8662381331086149e+00
3                                      6.2000476591045217e+00
4                                      6.1255716783180620e+00
5                                      6.1362809928535675e+00
6                                      8.5751378399206812e-01
7                                      8.5559182998290395e-01
8                                      8.6350383395775698e-01
9                                      8.6280785909848468e-01
10                                     8.5767066023522698e-01
11                                     6.0624455468076741e+00
12                                     7.4354482365061578e+00
13                                     7.2568398001232481e-01
14                                     7.2388869759750740e-01
15                                     8.5875459897022810e-01
16                                     8.8086207655971482e-01
17                                     2.8349214041149416e+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                                     -1.2552842647682638e-01
1                                     -2.1294796526899962e-01
2                                      1.3376186689138514e-01
3                                     -2.0004765910452171e-01
4                                     -1.2557167831806204e-01
5                                     -1.3628099285356754e-01
6                                      1.4248621600793188e-01
7                                      1.4440817001709605e-01
8                                      1.3649616604224302e-01
9                                      1.3719214090151532e-01
10                                     1.4232933976477302e-01
11                                    -6.2445546807674113e-02
12                                    -4.3544823650615783e-01
13                                     2.7431601998767519e-01
14                                     2.7611130240249260e-01
15                                     1.4124540102977190e-01
16                                     1.1913792344028518e-01
17                                     6.5078595885058377e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8684769532934657e+00
1                                      3.9106242626729779e+00
2                                      3.5818718654743105e+00
3                                      3.8970612960832032e+00
4                                      3.8653677386298364e+00
5                                      3.8825844393449245e+00
6                                      9.6514510745177395e-01
7                                      9.6408253772378150e-01
8                                      9.6987247747908378e-01
9                                      9.6796563990008988e-01
10                                     9.6509345717788120e-01
11                                     3.7785082628956213e+00
12                                     3.3349672054771951e+00
13                                     9.3075898678684688e-01
14                                     9.3054362553426140e-01
15                                     9.6969720353269651e-01
16                                     1.0399502179763029e+00
17                                     7.0173030093543076e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8684769532934835e+00
1                                      3.9106242626730152e+00
2                                      3.5818718654742820e+00
3                                      3.8970612960833071e+00
4                                      3.8653677386299368e+00
5                                      3.8825844393449946e+00
6                                      9.6514510745175419e-01
7                                      9.6408253772377261e-01
8                                      9.6987247747905048e-01
9                                      9.6796563990005180e-01
10                                     9.6509345717788941e-01
11                                     3.7785082628956133e+00
12                                     3.3349672054772128e+00
13                                     9.3075898678684221e-01
14                                     9.3054362553427517e-01
15                                     9.6969720353269817e-01
16                                     1.0399502179763109e+00
17                                     7.0173030093529576e-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 380
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670059369829721e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 380
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670059369829721e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9031750438030329e+01
   &eCorr [&Type "Double"]      -3.8604455887081688e+00
   &eXC [&Type "Double"]      -9.2892196026738503e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 380
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035501099999999e-01
   &NPoints [&Type "Integer"] 1688
   &SurfaceArea [&Type "Double"]       6.3107176020800000e+02
$End
$SCF_Timings
   &GeometryIndex 380
   &TOTAL [&Type "Double"]       9.9201250000000005e+00
   &PREP [&Type "Double"]       1.7822929999999999e+00
   &FOCK [&Type "Double"]       8.1146050000000010e+00
   &DENS [&Type "Double"]       1.2828999999999802e-01
   &ETOT [&Type "Double"]       6.9651000000000796e-02
   &POP [&Type "Double"]       1.4662009999999999e+00
   &TRAFO [&Type "Double"]       9.7962000000000771e-02
   &DIIS [&Type "Double"]       3.9320500000000003e-01
   &SOSCF [&Type "Double"]       2.1346300000000085e-01
   &XC [&Type "Double"]       1.6636209999999991e+00
   &FOCKSTART [&Type "Double"]       2.9519999999999547e-02
   &SOLV [&Type "Double"]       9.9379100000000120e-01
   &SOLV_INIT [&Type "Double"]       1.4468100000000006e-01
   &SOLV_FINAL [&Type "Double"]       2.0000000002795559e-06
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       1.3233199999999190e-01
   &INT_DENS [&Type "Double"]       1.2995500000000337e-01
   &INT_DENSIO [&Type "Double"]       2.5123106299999999e+03
   &INT_FUNC [&Type "Double"]       1.1594000000017424e-02
   &INT_POT [&Type "Double"]       1.3506299999999927e-01
   &INT_POTIO [&Type "Double"]       6.8610000000006721e-03
   &INT_SUM [&Type "Double"]       8.3500000000036323e-04
   &SPLITRIJ [&Type "Double"]       6.3171600000000039e-01
   &COSX [&Type "Double"]       5.2563750000000020e+00
$End
$VdW_Correction
   &GeometryIndex 380
   &vdW [&Type "Double"]      -3.3713742388753895e-02
$End
$Single_Point_Data
   &GeometryIndex 380
   &FinalEnergy [&Type "Double"]      -1.9670396507253608e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 380
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.5970533494264465e-01
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

0                                     -2.3544002682401464e-05
1                                     -1.9136894362187473e-05
2                                      6.5827150052143330e-06
3                                      9.8407258239777444e-06
4                                      4.3076258998638338e-05
5                                     -6.8774229940250450e-05
6                                      1.1022442988493765e-04
7                                     -2.2516497651883398e-04
8                                      1.4116921691103302e-04
9                                     -1.7971001162582538e-04
10                                    -1.1748870034830974e-05
11                                     7.4270746548446182e-05
12                                     3.9287609727762710e-05
13                                     1.8460439695168983e-05
14                                    -9.2052401791039857e-06
15                                    -2.0965954312144783e-05
16                                     2.1331813837736015e-05
17                                    -1.5180922161220581e-05
18                                     1.1472321552129759e-06
19                                     1.0541049583586890e-06
20                                    -1.2135059820752652e-05
21                                    -4.4668325287731958e-07
22                                    -5.7147833118512749e-06
23                                    -1.0964518101259498e-05
24                                     1.6071720371206740e-06
25                                    -1.9146628637216985e-07
26                                     2.5901008828425128e-07
27                                     7.8943979430324651e-06
28                                     1.5055613068244592e-05
29                                    -2.3245349147775184e-05
30                                     6.6892951556361751e-07
31                                    -2.8594899894242190e-06
32                                    -7.1767743489181983e-06
33                                     4.4398657615508558e-01
34                                    -4.9664778629340317e-01
35                                    -1.2886623389792551e-01
36                                     9.5253904958997500e-06
37                                    -1.2828788262736002e-07
38                                     3.7035800098603433e-05
39                                     4.0724548387015063e-05
40                                     1.7664235952848540e-05
41                                     1.9932175239401777e-06
42                                    -7.4962950855106490e-05
43                                    -8.7010608098183457e-06
44                                     4.3234294436585207e-05
45                                     1.7718283510083116e-04
46                                    -1.0678324687373567e-05
47                                    -2.0737348668639459e-04
48                                    -4.4413050607963628e-01
49                                     4.9676767688722079e-01
50                                     1.2889711454949249e-01
51                                     4.5456145247892632e-05
52                                     4.7791055323306094e-05
53                                     1.8629664604249090e-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 381
   &NAtoms [&Type "Integer"] 18
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
              C     -5.594041798214    4.167302829486    3.891446315332
              C     -3.293018951139    5.128393003444    3.066907456833
              C     -1.069240604229    3.755255292838    3.410746125865
              C     -1.185419092071    1.396159662434    4.583164197005
              C     -3.485873518566    0.427670082746    5.406147911705
              C     -5.693118942567    1.814581796206    5.064403100896
              H     -7.310008596352    5.244757276151    3.608520602842
              H     -7.485860109270    1.060736153435    5.699121883887
              H     -3.222420064109    6.952638256060    2.137087597420
              H      0.530591824083    0.308026447906    4.847430899490
              H     -3.556816531912   -1.408386028670    6.305840963282
              C      1.447899391738    4.803759172865    2.594816688209
              N      2.584908057992    6.464535707720    4.602421856635
              H      2.725487404784    5.451612660048    6.233512611944
              H      1.370207073278    7.901828725777    4.993402835113
              H      1.213941238473    5.982255617086    0.923473715181
              H      2.369446457983    3.772817452508    2.330354121542
              Cu     5.885230721659    7.894878489971    3.836189755141
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 381
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.2546560900991022e-01
1                                     -2.1316453013513481e-01
2                                      1.3385985156975799e-01
3                                     -1.9990265372472393e-01
4                                     -1.2568470910641416e-01
5                                     -1.3633136623894782e-01
6                                      1.4251341919002392e-01
7                                      1.4441572594384855e-01
8                                      1.3652280967182684e-01
9                                      1.3718734587014958e-01
10                                     1.4233369197636203e-01
11                                    -6.2063905506150263e-02
12                                    -4.3547925956308653e-01
13                                     2.7429213669378216e-01
14                                     2.7609567860830619e-01
15                                     1.4127846785085163e-01
16                                     1.1886783869447215e-01
17                                     6.5072506721517342e-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 381
   &NAtoms [&Type "Integer"] 18
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] 
                                                         0

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

0                                     -1.3485177110725743e-01
1                                     -1.1101318016078920e-01
2                                     -1.3549694796399514e-01
3                                     -1.0894000543789328e-01
4                                     -1.3506715687343185e-01
5                                     -1.3442026448479272e-01
6                                      1.5052003182180229e-01
7                                      1.5043084331418100e-01
8                                      1.5255189813249437e-01
9                                      1.5353021030856373e-01
10                                     1.5049183631944607e-01
11                                    -1.3531126431830387e-01
12                                     2.0730112407436607e-03
13                                     1.9814174830274089e-01
14                                     1.9805631083616226e-01
15                                     1.6625086132097866e-01
16                                    -1.9155964178800833e-03
17                                     5.7496943516741084e-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 381
   &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                                      1.4105862772724447e+00
1                                      1.3837285369018324e+00
2                                      9.7375151928125880e-01
3                                      1.3391101806816037e+00
4                                      9.7777581373873867e-01
5                                      1.3470528903031396e+00
6                                      9.0121414280092049e-01
7                                      1.4019563260595918e+00
8                                      9.7862850850462868e-01
9                                      1.3898851580677321e+00
10                                     9.7319290786201806e-01
11                                     9.6776448127386294e-01
12                                     8.1662669950939970e-01
13                                     9.7430088753588517e-01
14                                     1.0735929449322392e+00
15                                     9.1032473255538304e-01
16                                     9.1350280662154371e-01
17                                     6.5334980996972125e-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                                      6.1254656090099093e+00
1                                      6.2131645301351410e+00
2                                      5.8661401484302429e+00
3                                      6.1999026537247239e+00
4                                      6.1256847091064168e+00
5                                      6.1363313662389478e+00
6                                      8.5748658080997620e-01
7                                      8.5558427405615112e-01
8                                      8.6347719032817305e-01
9                                      8.6281265412985075e-01
10                                     8.5766630802363797e-01
11                                     6.0620639055061520e+00
12                                     7.4354792595630883e+00
13                                     7.2570786330621795e-01
14                                     7.2390432139169347e-01
15                                     8.5872153214914826e-01
16                                     8.8113216130552807e-01
17                                     2.8349274932784834e+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                                     -1.2546560900990933e-01
1                                     -2.1316453013514103e-01
2                                      1.3385985156975710e-01
3                                     -1.9990265372472393e-01
4                                     -1.2568470910641683e-01
5                                     -1.3633136623894782e-01
6                                      1.4251341919002380e-01
7                                      1.4441572594384888e-01
8                                      1.3652280967182695e-01
9                                      1.3718734587014925e-01
10                                     1.4233369197636203e-01
11                                    -6.2063905506152039e-02
12                                    -4.3547925956308831e-01
13                                     2.7429213669378205e-01
14                                     2.7609567860830653e-01
15                                     1.4127846785085174e-01
16                                     1.1886783869447193e-01
17                                     6.5072506721516632e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8686737601054153e+00
1                                      3.9108448389843975e+00
2                                      3.5814802310064771e+00
3                                      3.8972381367014517e+00
4                                      3.8654747541391270e+00
5                                      3.8826013530544703e+00
6                                      9.6513982182597879e-01
7                                      9.6408655816541255e-01
8                                      9.6988229336316290e-01
9                                      9.6796028479287544e-01
10                                     9.6509645263863342e-01
11                                     3.7783360706788924e+00
12                                     3.3350132324477038e+00
13                                     9.3078381320267389e-01
14                                     9.3054556734079119e-01
15                                     9.6967721144346963e-01
16                                     1.0400154175590470e+00
17                                     7.0180921409691166e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8686737601054277e+00
1                                      3.9108448389843460e+00
2                                      3.5814802310064664e+00
3                                      3.8972381367015858e+00
4                                      3.8654747541390817e+00
5                                      3.8826013530544348e+00
6                                      9.6513982182595148e-01
7                                      9.6408655816537547e-01
8                                      9.6988229336317278e-01
9                                      9.6796028479288376e-01
10                                     9.6509645263862309e-01
11                                     3.7783360706787725e+00
12                                     3.3350132324477197e+00
13                                     9.3078381320266634e-01
14                                     9.3054556734080429e-01
15                                     9.6967721144343910e-01
16                                     1.0400154175590262e+00
17                                     7.0180921409684061e-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 381
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670059155040572e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 381
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670059155040572e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.9032024837495470e+01
   &eCorr [&Type "Double"]      -3.8604627041873956e+00
   &eXC [&Type "Double"]      -9.2892487541682868e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 381
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0035769300000000e-01
   &NPoints [&Type "Integer"] 1689
   &SurfaceArea [&Type "Double"]       6.3097123152799998e+02
$End
$SCF_Timings
   &GeometryIndex 381
   &TOTAL [&Type "Double"]       1.3347835000000000e+01
   &PREP [&Type "Double"]       1.5436960000000002e+00
   &FOCK [&Type "Double"]       1.2179368999999999e+01
   &DENS [&Type "Double"]       7.6130999999998394e-02
   &ETOT [&Type "Double"]       5.8544999999999181e-02
   &POP [&Type "Double"]       1.5477229999999977e+00
   &TRAFO [&Type "Double"]       3.3868999999999261e-02
   &DIIS [&Type "Double"]       4.1877999999999638e-02
   &SOSCF [&Type "Double"]       2.8133100000000200e-01
   &XC [&Type "Double"]       5.5553619999999988e+00
   &FOCKSTART [&Type "Double"]       2.2656999999996374e-02
   &SOLV [&Type "Double"]       5.8006699999999967e-01
   &SOLV_INIT [&Type "Double"]       1.1408400000000007e-01
   &SOLV_FINAL [&Type "Double"]       9.9999999925159955e-07
   &INT_BF [&Type "Double"]       6.6228000000009946e-02
   &INT_DENS [&Type "Double"]       6.5998999999995256e-02
   &INT_DENSIO [&Type "Double"]       3.3451641079999999e+03
   &INT_FUNC [&Type "Double"]       6.0140000000079574e-03
   &INT_POT [&Type "Double"]       6.5012999999984888e-02
   &INT_POTIO [&Type "Double"]       3.2340000000132818e-03
   &INT_SUM [&Type "Double"]       1.5530000000012478e-03
   &SPLITRIJ [&Type "Double"]       4.3609700000000018e-01
   &COSX [&Type "Double"]       4.7540630000000013e+00
$End
$VdW_Correction
   &GeometryIndex 381
   &vdW [&Type "Double"]      -3.3715393337323811e-02
$End
$Single_Point_Data
   &GeometryIndex 381
   &FinalEnergy [&Type "Double"]      -1.9670396308973945e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 381
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       3.7239911336304949e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.7704399803003522e+01
1                                      1.5009497637323046e+01
2                                     -8.6598113241223129e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.4506778358691889e+01
1                                     -1.3105039883698808e+01
2                                      9.9391754981341096e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      3.1976214443116326e+00
1                                      1.9044577536242375e+00
2                                      1.2793641740117967e-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 381
   &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 381
   &GTOINT [&Type "Double"]       1.2520579890000101e+03
   &SCF [&Type "Double"]       5.8617558490000056e+03
   &SCFGRAD [&Type "Double"]       1.9392575210000095e+03
   &GSTEP [&Type "Double"]       4.8093020000052356e+00
   &PROP [&Type "Double"]       1.1655396200000791e+02
   &SUM [&Type "Double"]       9.1744346230000374e+03
$End
