%mem=96000MB
%nprocshared=24
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

First State

0 3
 Cu                -4.23750800   -2.34702900    0.70252400
 N                 -3.42376500   -2.78757800    2.47440700
 N                 -4.60467400   -4.44880400    0.21012100
 N                 -6.16316200   -2.36901300    1.71207000
 N                 -3.92029300   -3.90227100    3.09749000
 C                 -2.43941100   -2.29589400    3.24028200
 N                 -5.08151800   -5.20293900    1.24060000
 C                 -4.71338900   -5.17570200   -0.90412400
 N                 -6.33630700   -3.43474200    2.54892400
 C                 -7.20730100   -1.55438900    1.87958600
 B                 -5.25874100   -4.54975100    2.62640000
 C                 -3.22879700   -4.12547400    4.24473200
 C                 -2.27333100   -3.12350700    4.36572500
 C                 -1.71290500   -1.03897100    2.87790500
 C                 -5.49791700   -6.41323600    0.77992800
 C                 -5.26733000   -6.43539600   -0.59046400
 C                 -4.26136500   -4.61880200   -2.21902300
 C                 -7.49393700   -3.29212400    3.24711900
 C                 -8.08135400   -2.09953100    2.84119800
 H                 -5.59585500   -5.37510700    3.42434800
 C                 -3.51487900   -5.27505200    5.15963400
 C                 -6.10700600   -7.45816600    1.66167900
 C                 -7.96783200   -4.28405500    4.26297900
 H                 -2.16993100   -0.55433900    2.00992600
 H                 -1.74562600   -0.32581600    3.70973300
 H                 -0.65464000   -1.22766400    2.65623300
 H                 -2.76990600   -5.30352500    5.96021500
 H                 -4.50680700   -5.19416700    5.61913600
 H                 -3.47981300   -6.23223100    4.62750100
 H                 -7.25522900   -4.39148900    5.08936300
 H                 -8.92512100   -3.95785600    4.68029900
 H                 -7.06294500   -7.12514100    2.08367700
 H                 -8.11085000   -5.27939600    3.82679500
 H                 -5.45426100   -7.71694100    2.50314300
 H                 -6.29463600   -8.36853300    1.08456700
 C                 -7.32059500   -0.28759400    1.09055800
 H                 -6.32672600    0.08825000    0.83175500
 H                 -7.87235400   -0.44572900    0.15439200
 H                 -7.84671000    0.48716000    1.65868400
 H                 -4.93617200   -4.92204200   -3.02757200
 H                 -4.24367700   -3.52696500   -2.16032200
 H                 -3.25382800   -4.96628000   -2.47965400
 H                 -5.48065800   -7.25059200   -1.26900600
 H                 -9.01210000   -1.68183100    3.20052300
 H                 -1.55813800   -3.00514700    5.16843200
 C                 -0.97307700   -5.24582000   -0.81692600
 C                 -1.41616300   -4.29093500    0.10237000
 C                 -1.17987700   -2.94344200   -0.13627700
 C                 -0.49818700   -2.50962500   -1.31097300
 C                 -0.06097200   -3.50512900   -2.23580200
 C                 -0.29248200   -4.84567000   -1.98277500
 H                 -1.16250300   -6.29987900   -0.63507700
 H                 -1.96685600   -4.58697900    0.98747100
 H                 -1.51007200   -2.20002500    0.57714500
 H                  0.48254200   -3.21362200   -3.12736900
 H                  0.05465900   -5.59579500   -2.68801900
 C                 -0.26742700   -1.12646200   -1.47845000
 H                 -0.49547900   -0.50685800   -0.61871900
 H                 -3.17746500   -0.83856600   -1.63411300
 C                  0.48677200   -0.47918400   -2.59708600
 H                  0.61568000    0.58024700   -2.35695300
 H                  1.49076700   -0.93164900   -2.61866400
 C                 -1.35518900    0.26574900   -4.29154400
 H                 -1.57571300    0.22636700   -5.36656700
 H                 -1.14975000    1.31273200   -4.04718400
 C                 -2.61853000   -0.19742500   -3.56294600
 H                 -2.83049500   -1.24332200   -3.81279000
 H                 -3.48504800    0.39414700   -3.89180900
 N                 -2.49721300   -0.18179400   -2.09297600
 F                 -4.42966700   -1.58335600   -1.02004400
 S                 -2.59847700    1.29015800   -1.28248100
 O                 -1.54009200    2.17808700   -1.79098200
 O                 -2.60923900    0.92770300    0.14440800
 C                 -4.18008700    2.00046100   -1.73994200
 C                 -5.33813900    1.22391000   -1.61390100
 C                 -4.23093800    3.31221200   -2.20946200
 C                 -6.56014000    1.79094600   -1.95983200
 H                 -5.27082800    0.18820300   -1.29011000
 C                 -5.46982300    3.86021100   -2.54760200
 H                 -3.31720300    3.88787300   -2.31114000
 C                 -6.64868200    3.11263000   -2.42802200
 H                 -7.46486000    1.19404100   -1.86934500
 H                 -5.51638500    4.88209600   -2.91551000
 C                 -7.99074700    3.69209000   -2.80147700
 H                 -8.68215100    3.66437900   -1.94990200
 H                 -7.90825200    4.73123000   -3.13579200
 H                 -8.45803900    3.11473600   -3.60956100
 C                 -0.10974000   -0.58816000   -4.02652500
 H                  0.67812500   -0.26643900   -4.71857800
 H                 -0.33076400   -1.63387600   -4.27023200

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        
F   1   1.00
      3.5250000              1.0000000        
****
-N -C -H -B -F -S -O -Cl 0
6-311+G**
****

CU     0
CU-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        



