%chk=I5-+-oss-2-N3-SP.chk
%nprocshared=12
%mem=24GB
#p b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm guess=read
pop=full empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

I5-+-oss-2-N3-SP

1 1
 C                  0.84545457   -1.12727271    0.00000000
 C                  0.94862257   -2.05495871   -1.19573300
 C                  2.00543357   -1.42842871    0.93628400
 C                  0.92007557    0.29153329   -0.56099500
 C                 -0.08962343    1.20968929   -0.75425400
 H                 -1.13428443    1.21380029   -0.48799700
 C                  0.06099857   -2.96089071   -1.72826700
 H                 -0.92615143   -3.28304071   -1.43849500
 C                  2.08318557   -2.25807971    2.03514000
 H                  1.35483757   -2.85936571    2.55556100
 N                  3.38604257   -2.20326571    2.40869500
 N                  0.49945857    2.23299429   -1.41982900
 N                  0.70290857   -3.43767071   -2.82624800
 N                  2.04203557    0.80916629   -1.13673300
 N                  1.78801857    1.98885029   -1.65422800
 N                  1.90809457   -2.85790171   -2.97581700
 N                  2.05733257   -2.02102171   -1.98263000
 N                  3.25841757   -0.95552871    0.69666200
 N                  4.09281757   -1.41321871    1.59571000
 Cu                 3.77216757   -0.24376671   -1.30269900
 O                 -0.41583943   -1.37090271    0.58445300
 C                 -0.72152843   -0.67893371    1.80494800
 H                 -1.81206543   -0.65696171    1.86870100
 H                 -0.32244343   -1.20659371    2.67736200
 H                 -0.34102843    0.34798029    1.80753700
 C                  0.18632057   -4.32493671   -3.86739300
 H                  1.06398857   -4.68084071   -4.41476200
 H                 -0.28216043   -5.18399171   -3.38111700
 C                 -0.14267543    3.41519229   -2.01929900
 H                 -1.02750643    3.62429229   -1.41431500
 H                  0.55774257    4.24569029   -1.91683400
 C                  4.03694157   -2.87369371    3.54087900
 H                  4.37477357   -2.10110071    4.23710900
 H                  3.25129457   -3.44966971    4.03850300
 C                 -0.79042943   -3.61866571   -4.79124500
 C                 -0.60329043   -2.27655071   -5.14702300
 C                 -1.87471943   -4.32435671   -5.32485300
 C                 -1.48603743   -1.65251771   -6.03045200
 H                  0.23387157   -1.71839071   -4.73993800
 C                 -2.75610543   -3.70058071   -6.21217300
 H                 -2.02990343   -5.36431371   -5.04724000
 C                 -2.56433843   -2.36263371   -6.56672900
 H                 -1.32962943   -0.61103371   -6.29739100
 H                 -3.59475643   -4.25861671   -6.61986800
 H                 -3.25160043   -1.87624471   -7.25385900
 C                  5.19128457   -3.76472971    3.12322100
 C                  6.24983057   -3.95984071    4.01914000
 C                  5.21027857   -4.41721271    1.88559200
 C                  7.31009157   -4.80604571    3.68635300
 H                  6.24690357   -3.44481071    4.97710000
 C                  6.27745257   -5.25206171    1.54859600
 H                  4.42337957   -4.24209071    1.16077300
 C                  7.32667657   -5.45395071    2.44803200
 H                  8.12775457   -4.94667171    4.38833500
 H                  6.29291757   -5.72986171    0.57317600
 H                  8.16033957   -6.09735571    2.18021300
 C                 -0.49741243    3.15788429   -3.46933200
 C                 -1.54822843    2.28866529   -3.79119900
 C                  0.23804657    3.75944429   -4.49675900
 C                 -1.86556443    2.03025529   -5.12495400
 H                 -2.11767143    1.81480529   -2.99516500
 C                 -0.08181843    3.50504829   -5.83373600
 H                  1.05835857    4.42877429   -4.25010100
 C                 -1.13415443    2.64150329   -6.14949500
 H                 -2.68384243    1.35761729   -5.36525900
 H                  0.49113257    3.97977229   -6.62534100
 H                 -1.38490843    2.44560429   -7.18850900
 N                  5.63121657   -0.69206271   -1.57506400
 S                  6.03488657   -2.30876671   -1.65216900
 O                  4.96575757   -3.08089571   -0.99539900
 O                  6.45881857   -2.71475271   -3.01351100
 C                  7.49023057   -2.37287671   -0.60589900
 C                  7.38059557   -1.96890371    0.73045000
 C                  8.68921457   -2.86915771   -1.11418700
 C                  8.49258257   -2.07303971    1.55768000
 H                  6.43568057   -1.60008871    1.11351500
 C                  9.79407357   -2.97118671   -0.26455900
 H                  8.75421457   -3.17656171   -2.15237000
 C                  9.71337757   -2.58124171    1.07795600
 H                  8.41111457   -1.77315071    2.59918800
 H                 10.72981857   -3.36475771   -0.65304100
 C                 10.89276357   -2.71807171    2.00791100
 H                 10.66632857   -3.42247671    2.81882000
 H                 11.78227357   -3.08082971    1.48319400
 H                 11.14127657   -1.75864271    2.47844400
 C                  4.62822057    0.61717129   -3.11318300
 C                  6.01056057    0.15774929   -2.72098800
 H                  6.52753157   -0.38043571   -3.51915100
 H                  4.33207057    1.60922229   -2.77017700
 C                  3.85840257    0.06591829   -4.20062600
 C                  4.22569157   -1.12126871   -4.88054900
 C                  2.70710257    0.77224429   -4.63362300
 C                  3.48249657   -1.55900971   -5.96941500
 H                  5.06943557   -1.70633871   -4.53202500
 C                  1.97685357    0.33127129   -5.72851100
 H                  2.40737457    1.67117129   -4.10527400
 C                  2.36257457   -0.83616571   -6.39990900
 H                  3.76749157   -2.47286571   -6.48225200
 H                  1.10699557    0.89153029   -6.05635400
 H                  1.78252357   -1.18937071   -7.24750900
 H                  6.63670057    0.99085029   -2.38807400

-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

