%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-3-SP

0 3
 C                  1.11779867    0.07272727   -0.02927057
 C                  1.53290567   -0.62486473   -1.30661057
 C                  2.27730967    0.16172027    0.94651043
 C                  0.60444867    1.44441727   -0.41793757
 C                 -0.00853633    1.81167127   -1.60044057
 H                 -0.21533633    1.27891427   -2.51454857
 C                  0.91061367   -1.65064073   -1.97724357
 H                  0.04268467   -2.24695373   -1.74975557
 C                  2.38518067   -0.32900273    2.22901943
 H                  1.70723067   -0.86942073    2.86937743
 N                  3.63897067    0.01240727    2.61785843
 N                 -0.30763433    3.11643927   -1.43196857
 N                  1.63415867   -1.79926373   -3.11693457
 N                  0.63676867    2.53127327    0.40352343
 N                  0.08689567    3.54619227   -0.21214557
 N                  2.63701567   -0.92366973   -3.17722457
 N                  2.57424767   -0.21118273   -2.08103857
 N                  3.46182567    0.74934727    0.63093443
 N                  4.29018767    0.65763827    1.64008443
 Cu                 4.15912067    0.99446627   -1.49549657
 O                  0.10114567   -0.76780973    0.52862843
 C                 -0.82888633   -0.13910073    1.41356943
 H                 -1.55060833    0.47923427    0.86583143
 H                 -1.35835633   -0.95531973    1.91178043
 H                 -0.33196533    0.48279127    2.16684243
 C                  1.33246567   -2.62996173   -4.28480257
 H                  2.26768767   -2.70081273   -4.84597857
 H                  1.06455267   -3.62617173   -3.92757457
 C                 -1.00086833    4.02342027   -2.35289657
 H                 -2.07606233    3.83303627   -2.28105157
 H                 -0.80918733    5.02941627   -1.96930457
 C                  4.31328667   -0.27989773    3.87884443
 H                  5.02562167    0.53291827    4.04357143
 H                  3.55779467   -0.22119973    4.66794643
 C                  0.22414367   -2.02426773   -5.12517857
 C                  0.22600467   -0.65473073   -5.42805657
 C                 -0.79889733   -2.83731673   -5.62425357
 C                 -0.78710333   -0.10917073   -6.21763557
 H                  1.01892767   -0.01471073   -5.05158757
 C                 -1.80831333   -2.29182073   -6.42296557
 H                 -0.80597733   -3.89901073   -5.38858457
 C                 -1.80607333   -0.92650573   -6.71781257
 H                 -0.77727433    0.95348027   -6.43999057
 H                 -2.59863133   -2.93240573   -6.80516757
 H                 -2.59506833   -0.49962673   -7.33153457
 C                  5.02088067   -1.62500073    3.90358443
 C                  5.83449967   -1.91720973    5.00718643
 C                  4.89448867   -2.56585373    2.87767643
 C                  6.51113067   -3.13482473    5.08469043
 H                  5.94193967   -1.18535173    5.80518443
 C                  5.57333667   -3.78570073    2.95717943
 H                  4.30458667   -2.34660873    1.99432843
 C                  6.38139567   -4.07549573    4.05678743
 H                  7.14114867   -3.34805673    5.94443943
 H                  5.48111667   -4.49880173    2.14269443
 H                  6.91336767   -5.02140773    4.11159343
 C                 -0.52838733    3.87389527   -3.78404457
 C                 -1.46393033    3.76699527   -4.81901957
 C                  0.84035267    3.86419927   -4.08928657
 C                 -1.04076033    3.67048127   -6.14812257
 H                 -2.52610633    3.76245627   -4.58629157
 C                  1.26215767    3.75281327   -5.41454057
 H                  1.57524067    3.92656127   -3.29097757
 C                  0.32376667    3.66096827   -6.44851857
 H                 -1.77656933    3.59306527   -6.94425257
 H                  2.32505567    3.74143927   -5.63853757
 H                  0.65414867    3.57947427   -7.48077257
 N                  5.63961167   -0.29574473   -1.59874657
 S                  5.44478267   -1.88601573   -1.16997357
 O                  4.22881267   -1.98122973   -0.33703657
 O                  5.54945167   -2.80931073   -2.32406557
 C                  6.86574867   -2.19455073   -0.11933057
 C                  7.18883367   -1.27947273    0.88985243
 C                  7.57964667   -3.38321673   -0.26630657
 C                  8.24370767   -1.56683273    1.74970043
 H                  6.61012967   -0.36901473    1.00820643
 C                  8.62789867   -3.65953273    0.61388943
 H                  7.31597867   -4.08101473   -1.05392557
 C                  8.97534667   -2.76095173    1.63161543
 H                  8.48958867   -0.86550073    2.54300543
 H                  9.18027567   -4.58992873    0.50797243
 C                 10.09008267   -3.06856673    2.60022343
 H                  9.69888467   -3.16343673    3.62124843
 H                 10.60041667   -4.00283273    2.34556843
 H                 10.83738267   -2.26558373    2.61550543
 Cl                 3.74555567    3.26525127   -1.76290757
 C                  5.93059467    0.84009127   -3.73513957
 C                  6.59420367   -0.04359573   -2.72011457
 H                  6.93602267   -0.98148673   -3.16686857
 H                  5.92917567    1.90734527   -3.52686157
 C                  5.14284467    0.37896927   -4.82111157
 C                  5.11133167   -0.98373573   -5.23702657
 C                  4.30969267    1.30025827   -5.52517357
 C                  4.30093667   -1.38813673   -6.28935357
 H                  5.70015367   -1.72186373   -4.70407757
 C                  3.48184067    0.87809927   -6.55457257
 H                  4.30524467    2.34195427   -5.21398257
 C                  3.47229667   -0.46905573   -6.94983857
 H                  4.29636167   -2.43294973   -6.59062557
 H                  2.82793267    1.59172027   -7.04850257
 H                  2.81894067   -0.79852173   -7.75251057
 H                  7.46644167    0.46759827   -2.29473357

-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

