%nprocshared=24
%mem=96GB
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

First State

0 1
 Cu                -4.42692600   -2.89355700    1.38874700
 N                 -4.21903600   -2.81047800    3.57070200
 N                 -4.49397200   -4.98464600    1.46122000
 N                 -6.43890300   -2.80728800    1.57940700
 N                 -5.09511500   -3.63951800    4.21329800
 C                 -3.45463300   -2.23652400    4.50657100
 N                 -5.25222000   -5.48837300    2.47995300
 C                 -3.91116700   -6.01458300    0.84044300
 N                 -6.98013800   -3.64927900    2.50954200
 C                 -7.44640500   -2.24058300    0.90608300
 B                 -6.06364000   -4.53245600    3.39541200
 C                 -4.87888400   -3.59579800    5.55550100
 C                 -3.84068900   -2.69943500    5.78027100
 C                 -2.41133700   -1.22871000    4.13288800
 C                 -5.14357900   -6.84216300    2.50672800
 C                 -4.29475400   -7.21464500    1.47173100
 C                 -3.00259800   -5.80474800   -0.32961100
 C                 -8.33509200   -3.61821800    2.41975000
 C                 -8.66816600   -2.72636700    1.40739000
 H                 -6.73806200   -5.17457400    4.14772300
 C                 -5.65144900   -4.41216400    6.54471400
 C                 -5.85049100   -7.70139500    3.50820900
 C                 -9.23897400   -4.42207100    3.30194100
 H                 -2.83264400   -0.21611700    4.07615300
 H                 -1.60303300   -1.21082800    4.87178800
 H                 -1.98897700   -1.48018600    3.15465100
 H                 -5.32477500   -4.16766700    7.55982100
 H                 -6.72955400   -4.22535400    6.48220000
 H                 -5.49906900   -5.48694000    6.39091900
 H                 -9.09026700   -4.18515900    4.36177400
 H                -10.28283900   -4.21127500    3.04988100
 H                 -6.93828800   -7.57711200    3.45607500
 H                 -9.07390000   -5.49936000    3.18311600
 H                 -5.54509600   -7.46521700    4.53425300
 H                 -5.62001800   -8.75432800    3.32060600
 C                 -7.18961300   -1.23085700   -0.16508100
 H                 -7.85592700   -1.38506200   -1.02067000
 H                 -7.35104400   -0.21335100    0.20890000
 H                 -6.15348700   -1.30070700   -0.50646400
 H                 -3.30849400   -6.42118100   -1.18385000
 H                 -3.01094300   -4.75347900   -0.63186800
 H                 -1.96798300   -6.07527800   -0.08268100
 H                 -3.99929900   -8.22068900    1.20675700
 H                 -9.66500800   -2.45536900    1.08649200
 H                 -3.41871600   -2.42582600    6.73741900
 C                  1.92097300   -0.66563000   -2.07471700
 C                  1.65472800   -1.41179300   -0.91717200
 C                  0.65184100   -1.00979400   -0.05267400
 C                 -0.11616500    0.16255500   -0.31896800
 C                  0.17496500    0.90533300   -1.49943000
 C                  1.17829400    0.49011200   -2.36077900
 H                  2.22810200   -2.30899800   -0.70237700
 H                  0.41907200   -1.59599000    0.83044000
 H                 -0.38952100    1.80494500   -1.72157700
 H                  1.39271400    1.06062500   -3.25986200
 C                 -1.11418700    0.54694500    0.60280900
 H                 -1.19171100   -0.04949900    1.50398100
 H                 -3.92576300   -0.17831800    1.56991100
 C                 -1.92953100    1.79523600    0.55238200
 H                 -2.31669600    1.99285500    1.55583000
 H                 -1.26336800    2.63006700    0.29333200
 C                 -3.11831800    1.86457600   -0.44999600
 H                 -2.74834700    1.77358600   -1.47781200
 H                 -3.54438300    2.86607000   -0.33982100
 C                 -4.23090700    0.81971600   -0.25573700
 H                 -3.94253700   -0.12964600   -0.70984200
 H                 -5.13811000    1.16709000   -0.75785400
 N                 -4.57563200    0.46831700    1.12692300
 S                 -5.14619200    1.61841400    2.19513500
 O                 -5.54542400    2.78898800    1.39815500
 O                 -4.16497800    1.75852400    3.28886800
 C                 -6.61619400    0.87791600    2.89224400
 C                 -7.86177300    1.44794900    2.63091900
 C                 -6.48952900   -0.24724400    3.70987700
 C                 -8.99814200    0.87316200    3.20082600
 H                 -7.93549200    2.32718400    2.00013800
 C                 -7.63513200   -0.80542100    4.26667300
 H                 -5.52022900   -0.69128100    3.89903400
 C                 -8.90395700   -0.25937300    4.02076800
 H                 -9.97163300    1.31604300    3.00669300
 H                 -7.53954000   -1.68556500    4.89479300
 C                -10.13972600   -0.90811900    4.59143900
 H                -10.94942400   -0.18495200    4.73827900
 H                -10.51297700   -1.68575700    3.91184900
 H                 -9.93292100   -1.38914900    5.55372700
 H                  2.70722700   -0.98487000   -2.75289300
 Cl                -2.54638000   -2.10672500    0.43227700

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        



