%nprocshared=12
%mem=24GB
#p b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

MECP-I5-Cl-1

0 1
 C                 -1.40909095   -0.74545453    0.00000000
 C                 -0.99398395   -1.44304653   -1.27734000
 C                 -0.24957995   -0.65646153    0.97578100
 C                 -1.92244095    0.62623547   -0.38866700
 C                 -2.53542595    0.99348947   -1.57117000
 H                 -2.74222595    0.46073247   -2.48527800
 C                 -1.61627595   -2.46882253   -1.94797300
 H                 -2.48420495   -3.06513553   -1.72048500
 C                 -0.14170895   -1.14718453    2.25829000
 H                 -0.81965895   -1.68760253    2.89864800
 N                  1.11208105   -0.80577453    2.64712900
 N                 -2.83452395    2.29825747   -1.40269800
 N                 -0.89273095   -2.61744553   -3.08766400
 N                 -1.89012095    1.71309147    0.43279400
 N                 -2.43999395    2.72801047   -0.18287500
 N                  0.11012605   -1.74185153   -3.14795400
 N                  0.04735805   -1.02936453   -2.05176800
 N                  0.93493605   -0.06883453    0.66020500
 N                  1.76329805   -0.16054353    1.66935500
 Cu                 1.63223105    0.17628447   -1.46622600
 O                 -2.42574395   -1.58599153    0.55789900
 C                 -3.35577595   -0.95728253    1.44284000
 H                 -4.07749795   -0.33894753    0.89510200
 H                 -3.88524595   -1.77350153    1.94105100
 H                 -2.85885495   -0.33539053    2.19611300
 C                 -1.19442395   -3.44814353   -4.25553200
 H                 -0.25920195   -3.51899453   -4.81670800
 H                 -1.46233695   -4.44435353   -3.89830400
 C                 -3.52775795    3.20523847   -2.32362600
 H                 -4.60295195    3.01485447   -2.25178100
 H                 -3.33607695    4.21123447   -1.94003400
 C                  1.78639705   -1.09807953    3.90811500
 H                  2.49873205   -0.28526353    4.07284200
 H                  1.03090505   -1.03938153    4.69721700
 C                 -2.30274595   -2.84244953   -5.09590800
 C                 -2.30088495   -1.47291253   -5.39878600
 C                 -3.32578695   -3.65549853   -5.59498300
 C                 -3.31399295   -0.92735253   -6.18836500
 H                 -1.50796195   -0.83289253   -5.02231700
 C                 -4.33520295   -3.11000253   -6.39369500
 H                 -3.33286695   -4.71719253   -5.35931400
 C                 -4.33296295   -1.74468753   -6.68854200
 H                 -3.30416395    0.13529847   -6.41072000
 H                 -5.12552095   -3.75058753   -6.77589700
 H                 -5.12195795   -1.31780853   -7.30226400
 C                  2.49399105   -2.44318253    3.93285500
 C                  3.30761005   -2.73539153    5.03645700
 C                  2.36759905   -3.38403553    2.90694700
 C                  3.98424105   -3.95300653    5.11396100
 H                  3.41505005   -2.00353353    5.83445500
 C                  3.04644705   -4.60388253    2.98645000
 H                  1.77769705   -3.16479053    2.02359900
 C                  3.85450605   -4.89367753    4.08605800
 H                  4.61425905   -4.16623853    5.97371000
 H                  2.95422705   -5.31698353    2.17196500
 H                  4.38647805   -5.83958953    4.14086400
 C                 -3.05527695    3.05571347   -3.75477400
 C                 -3.99081995    2.94881347   -4.78974900
 C                 -1.68653695    3.04601747   -4.06001600
 C                 -3.56764995    2.85229947   -6.11885200
 H                 -5.05299595    2.94427447   -4.55702100
 C                 -1.26473195    2.93463147   -5.38527000
 H                 -0.95164895    3.10837947   -3.26170700
 C                 -2.20312295    2.84278647   -6.41924800
 H                 -4.30345895    2.77488347   -6.91498200
 H                 -0.20183395    2.92325747   -5.60926700
 H                 -1.87274095    2.76129247   -7.45150200
 N                  3.11272205   -1.11392653   -1.56947600
 S                  2.91789305   -2.70419753   -1.14070300
 O                  1.70192305   -2.79941153   -0.30776600
 O                  3.02256205   -3.62749253   -2.29479500
 C                  4.33885905   -3.01273253   -0.09006000
 C                  4.66194405   -2.09765453    0.91912300
 C                  5.05275705   -4.20139853   -0.23703600
 C                  5.71681805   -2.38501453    1.77897100
 H                  4.08324005   -1.18719653    1.03747700
 C                  6.10100905   -4.47771453    0.64316000
 H                  4.78908905   -4.89919653   -1.02465500
 C                  6.44845705   -3.57913353    1.66088600
 H                  5.96269905   -1.68368253    2.57227600
 H                  6.65338605   -5.40811053    0.53724300
 C                  7.56319305   -3.88674853    2.62949400
 H                  7.17199505   -3.98161853    3.65051900
 H                  8.07352705   -4.82101453    2.37483900
 H                  8.31049305   -3.08376553    2.64477600
 Cl                 1.21866605    2.44706947   -1.73363700
 C                  3.40370505    0.02190947   -3.70586900
 C                  4.06731405   -0.86177753   -2.69084400
 H                  4.40913305   -1.79966853   -3.13759800
 H                  3.40228605    1.08916347   -3.49759100
 C                  2.61595505   -0.43921253   -4.79184100
 C                  2.58444205   -1.80191753   -5.20775600
 C                  1.78280305    0.48207647   -5.49590300
 C                  1.77404705   -2.20631853   -6.26008300
 H                  3.17326405   -2.54004553   -4.67480700
 C                  0.95495105    0.05991747   -6.52530200
 H                  1.77835505    1.52377247   -5.18471200
 C                  0.94540705   -1.28723753   -6.92056800
 H                  1.76947205   -3.25113153   -6.56135500
 H                  0.30104305    0.77353847   -7.01923200
 H                  0.29205105   -1.61670353   -7.72324000
 H                  4.93955205   -0.35058353   -2.26546300

-Cu 0
S   1   1.00
      8.1760000              1.0000000
S   1   1.00
      2.5680000              1.0000000
S   1   1.00
      0.9587000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     25.6300000              1.0000000
P   1   1.00
      3.1660000              1.0000000
P   1   1.00
      1.0230000              1.0000000
P   1   1.00
      0.0860000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     41.3400000              0.0465424
     11.4200000              0.2227824
      3.8390000              0.4539059
D   1   1.00
      1.2300000              1.0000000
D   1   1.00
      0.3102000              1.0000000
****
-N -C -H -O -Cl -S 0
6-311++g**
****

-Cu 0
U-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-ul potential
  4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-ul potential
  4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

