%mem=96000MB
%nprocshared=24
%chk=CuII_Cl-c1F-bis.chk
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

First State

0 2
 Cu                -4.20252200   -1.99097200    1.76317300
 N                 -4.74330900   -3.56532400    2.80842200
 N                 -3.84527600   -3.09862900    0.16313600
 N                 -7.58394600   -2.45560800    1.73134000
 N                 -5.65133100   -4.41040100    2.24650500
 C                 -4.55759200   -3.91939000    4.08713500
 N                 -4.75986200   -4.09825900   -0.06712100
 C                 -2.83256400   -3.27125500   -0.71522700
 N                 -6.82562900   -2.85649500    0.66406100
 C                 -8.23329600   -1.36223200    1.33894100
 B                 -6.06535400   -4.19631600    0.77226700
 C                 -6.04839900   -5.31250600    3.16979700
 C                 -5.36299200   -5.03683500    4.35266400
 C                 -4.33393500   -4.88429000   -1.07807400
 C                 -3.11253900   -4.38188000   -1.51832800
 C                 -7.02640000   -2.02762800   -0.41229700
 C                 -7.91675600   -1.04914400   -0.00501900
 H                 -6.69993400   -5.14303900    0.39332800
 C                 -4.66607200    2.58779100   -5.93367200
 C                 -4.48691000    1.24421900   -5.59531700
 C                 -4.46804000    0.85679800   -4.25416500
 C                 -4.62826900    1.80017900   -3.22899300
 C                 -4.80916300    3.14471300   -3.58214900
 C                 -4.82787900    3.53768300   -4.92190200
 H                 -4.68347700    2.89138800   -6.97714800
 H                 -4.36621100    0.49696600   -6.37576800
 H                 -4.33028300   -0.19156600   -3.99629300
 H                 -4.93968000    3.88826400   -2.79856500
 H                 -4.97267800    4.58478300   -5.17601900
 C                 -4.55224700    1.37840300   -1.77937600
 H                 -4.92271000    0.35103100   -1.67425400
 H                 -5.20697900    2.00837600   -1.16416100
 C                 -3.11802300    1.44688300   -1.21792100
 H                 -2.44387600    0.89020300   -1.88393100
 H                 -2.76923200    2.48837900   -1.22520100
 C                 -3.04614600    0.86842200    0.19701800
 H                 -3.39889400   -0.16998100    0.15897800
 H                 -3.72349600    1.39669500    0.87482900
 C                 -1.63158000    0.89708500    0.77272200
 H                 -1.30258800    1.93000800    0.93044400
 H                 -0.90886200    0.39694200    0.11665300
 N                 -1.61543500    0.30062400    2.11962400
 F                 -1.84753100   -1.12904200    1.91745500
 S                 -0.00423000    0.30565000    2.84604300
 O                  0.21090500    1.73369600    3.09842800
 O                  0.94051700   -0.46752800    2.03204400
 C                 -0.35994600   -0.57023400    4.34879700
 C                 -1.24097300    0.00099500    5.27219600
 C                  0.24743300   -1.80456000    4.57786200
 C                 -1.51410300   -0.69200200    6.44615100
 H                 -1.71592700    0.95377100    5.06537000
 C                 -0.03613600   -2.47750000    5.76516700
 H                  0.92169300   -2.22515500    3.83998400
 C                 -0.91671100   -1.93564700    6.71193500
 H                 -2.20965500   -0.26761000    7.16503700
 H                  0.42826700   -3.44147200    5.95408900
 H                 -8.28524500   -0.22565200   -0.60272400
 H                 -5.44141300   -5.57594600    5.28624000
 H                 -2.50098500   -4.77260800   -2.31921800
 C                 -1.22395200   -2.66613500    7.99475600
 H                 -0.67490800   -2.22331800    8.83635900
 H                 -2.29021300   -2.60770600    8.23996400
 H                 -0.94251300   -3.72241100    7.93619300
 C                 -9.12806100   -0.62218900    2.28579300
 H                 -8.70178800    0.35263300    2.55532500
 H                -10.11707200   -0.43836400    1.84747300
 H                 -9.25829300   -1.19765400    3.20772200
 C                 -6.39179000   -2.21502500   -1.75689800
 H                 -5.30409700   -2.08906300   -1.72628600
 H                 -6.59043600   -3.21207400   -2.16798800
 H                 -6.79794100   -1.47928400   -2.45777000
 C                 -7.06608400   -6.36797500    2.87951300
 H                 -6.73311900   -7.04866700    2.08764800
 H                 -7.25626600   -6.95764600    3.78080600
 H                 -8.01077000   -5.91937500    2.55389000
 C                 -3.63251500   -3.15955600    4.98066200
 H                 -4.13225300   -2.27869000    5.39740900
 H                 -3.28970900   -3.78977100    5.80668400
 H                 -2.75800500   -2.80206800    4.42955000
 C                 -1.63311900   -2.38302600   -0.79996300
 H                 -0.92774000   -2.79203800   -1.52860600
 H                 -1.90666200   -1.37591700   -1.13206600
 H                 -1.12066500   -2.28874400    0.15853500
 C                 -5.10821900   -6.05653800   -1.59021700
 H                 -5.26158300   -6.80925800   -0.80955600
 H                 -6.09788300   -5.75814100   -1.95279000
 H                 -4.56494600   -6.52380100   -2.41635700
 Cl                -4.75283700   -0.33553100    3.10801200

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        



