%nprocshared=24
%mem=124GB
#p b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

MECP-2-+-1

1 1
 C                 -1.07861058   -1.01462521    0.00000000
 C                 -0.63718831   -1.86021399   -1.17682063
 C                 -0.01399197   -1.06312480    1.08316813
 C                 -1.19064284    0.40929801   -0.51499536
 C                 -1.33624721    0.84175466   -1.81708245
 H                 -1.44072993    0.32316852   -2.75782527
 C                 -1.36484136   -2.65922459   -2.02546145
 H                 -2.39414856   -2.97862481   -2.02115125
 C                 -0.06538647   -1.44388458    2.40399738
 H                 -0.86912816   -1.79644360    3.03078447
 N                  1.20597582   -1.28244476    2.85698224
 N                 -1.24849533    2.18640580   -1.73582905
 N                 -0.48740873   -3.00281490   -3.00450174
 N                 -1.02927608    1.50346984    0.28572672
 N                 -1.05424428    2.57865032   -0.45630818
 N                  0.71147827   -2.46337346   -2.80726677
 N                  0.61807070   -1.76879237   -1.69687339
 N                  1.27777885   -0.71002991    0.83217978
 N                  2.02114434   -0.84986084    1.90492332
 Cu                 2.13063436   -0.67378750   -0.95667800
 O                 -2.28760789   -1.59201367    0.46412051
 C                 -3.15029492   -0.73118612    1.22058558
 H                 -3.62441616    0.02187243    0.58061391
 H                 -3.91712915   -1.38519598    1.64164707
 H                 -2.61632397   -0.22386851    2.03142495
 C                 -0.78251211   -3.68437131   -4.27812191
 H                  0.17789201   -4.03750822   -4.65921142
 H                 -1.41268588   -4.54592594   -4.04953252
 C                 -1.01141469    3.11483868   -2.85206892
 H                 -1.85194168    3.04650549   -3.54647722
 H                 -0.99300117    4.11520454   -2.41389858
 C                  1.77208743   -1.67050937    4.16401822
 H                  2.55598855   -0.94294629    4.38255844
 H                  0.97309017   -1.55898890    4.89823201
 C                 -1.46420082   -2.72533349   -5.23346053
 C                 -0.77035477   -1.60562618   -5.71624057
 C                 -2.79627248   -2.92626209   -5.60882791
 C                 -1.40546239   -0.70080470   -6.56764598
 H                  0.26324233   -1.44225179   -5.42138136
 C                 -3.43024126   -2.02221099   -6.46674582
 H                 -3.33766084   -3.79046586   -5.23160301
 C                 -2.73701292   -0.90845783   -6.94541590
 H                 -0.86017894    0.16144837   -6.94206026
 H                 -4.46427894   -2.18810602   -6.75609624
 H                 -3.22985709   -0.20473659   -7.61079048
 C                  2.30666161   -3.08651482    4.12118209
 C                  1.61652083   -4.12056071    4.76305529
 C                  3.48728294   -3.37426040    3.42008176
 C                  2.10058085   -5.43059993    4.71071203
 H                  0.70353801   -3.89935559    5.31040485
 C                  3.96746504   -4.68317525    3.36505787
 H                  4.02775374   -2.57538397    2.91919902
 C                  3.27499680   -5.71375584    4.01010297
 H                  1.56109610   -6.22597760    5.21730039
 H                  4.88494744   -4.89704580    2.82437744
 H                  3.65123157   -6.73225046    3.96777624
 C                  0.29986157    2.74451187   -3.51620240
 C                  0.32249040    2.18357178   -4.79703434
 C                  1.49445628    2.85364632   -2.78868728
 C                  1.52760997    1.73571438   -5.34884932
 H                 -0.60405200    2.08193496   -5.35654723
 C                  2.69560763    2.40538369   -3.33715462
 H                  1.47518199    3.27072160   -1.78444389
 C                  2.71305321    1.83991308   -4.61775897
 H                  1.53690022    1.30098728   -6.34506085
 H                  3.61454864    2.48058695   -2.76572311
 H                  3.64829100    1.47969816   -5.03663770
 N                  3.60006075    0.38418656   -0.40929311
 S                  4.59357316   -0.21634643   -1.50376353
 O                  3.47914397   -0.97063378   -2.30784813
 O                  5.43456167    0.72362534   -2.25083411
 C                  5.63002487   -1.50141217   -0.83563844
 C                  5.04483053   -2.71833748   -0.46139445
 C                  6.96892557   -1.22171800   -0.55587215
 C                  5.82463113   -3.66379084    0.19373581
 H                  4.00490530   -2.92675248   -0.69397869
 C                  7.72861600   -2.18074842    0.11489816
 H                  7.40905600   -0.27593581   -0.85380575
 C                  7.17185579   -3.40572319    0.50644085
 H                  5.38343449   -4.61619321    0.47378152
 H                  8.76999916   -1.96985962    0.34015519
 C                  7.98542472   -4.41971478    1.26824633
 H                  7.84431371   -5.42948913    0.86663814
 H                  9.05306807   -4.18236018    1.23831453
 H                  7.67870262   -4.44484845    2.32247737

-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

