%nprocshared=12
%mem=24GB
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 Cu                -4.51021900   -2.44047500    1.57731600
 N                 -4.10570900   -2.59744900    3.59603700
 N                 -4.36262600   -4.49580000    1.28917700
 N                 -6.57803300   -2.46686500    1.67446600
 N                 -4.98772400   -3.47975900    4.16898700
 C                 -3.24145400   -2.21883600    4.54317200
 N                 -5.06910100   -5.15439500    2.25560200
 C                 -3.68079200   -5.40716600    0.59327500
 N                 -6.95954200   -3.48175000    2.51897100
 C                 -7.68406300   -2.03170400    1.05974800
 B                 -5.92080500   -4.35019600    3.28133200
 C                 -4.67869400   -3.64343700    5.48463100
 C                 -3.57548700   -2.84590700    5.75979500
 C                 -2.11987500   -1.28075500    4.22492000
 C                 -4.83005100   -6.49015500    2.16865200
 C                 -3.94755600   -6.69006900    1.11300800
 C                 -2.80789400   -4.97765600   -0.54495600
 C                 -8.29958100   -3.68535300    2.42163700
 C                 -8.79580000   -2.77235600    1.50005800
 H                 -6.50840100   -5.11841400    3.98389800
 C                 -5.43673700   -4.55319200    6.40029900
 C                 -5.44363700   -7.49407500    3.09368200
 C                 -9.03999500   -4.72657100    3.20177800
 H                 -2.40994900   -0.23759100    4.38695100
 H                 -1.24842200   -1.49336200    4.85326300
 H                 -1.82540700   -1.40251400    3.17843300
 H                 -5.05193000   -4.45501300    7.41972200
 H                 -6.50657400   -4.31572700    6.41575600
 H                 -5.34233500   -5.60417100    6.10235500
 H                 -8.89210500   -4.61096900    4.28141700
 H                -10.11151800   -4.64736600    2.99447400
 H                 -6.53901700   -7.46835600    3.05702400
 H                 -8.71853400   -5.74069700    2.93738500
 H                 -5.14974100   -7.31856900    4.13533100
 H                 -5.11874800   -8.50124200    2.81599500
 C                 -7.66245500   -0.87339000    0.11503900
 H                 -8.49020900   -0.93890700   -0.59879000
 H                 -7.76904900    0.07403500    0.65828300
 H                 -6.72758200   -0.84000900   -0.45081900
 H                 -3.22333900   -5.28231400   -1.51432200
 H                 -2.71203600   -3.88652800   -0.53729700
 H                 -1.80363700   -5.41064300   -0.46791400
 H                 -3.55471600   -7.63796400    0.77084000
 H                 -9.82516800   -2.65907100    1.18887400
 H                 -3.07601400   -2.73828100    6.71281300
 C                  2.30165500   -0.93987000   -0.46019400
 C                  1.91069900    0.10142200    0.38394300
 C                  0.56374700    0.26484100    0.71448300
 C                 -0.40204300   -0.60161100    0.19082500
 C                 -0.00569900   -1.64449900   -0.65684900
 C                  1.34099700   -1.81485100   -0.97648300
 H                  2.65335800    0.78024700    0.79437400
 H                  0.26088200    1.06801200    1.38243100
 H                 -0.75142400   -2.32720300   -1.05375300
 H                  1.64219000   -2.63122000   -1.62761300
 C                 -1.85548800   -0.38157700    0.51075600
 H                 -1.97223500    0.17844300    1.43893800
 H                 -4.24449100   -0.08737600    2.22036100
 C                 -2.64548900    0.27340900   -0.61850600
 H                 -2.23743400    1.28245600   -0.76055200
 H                 -2.44388200   -0.28301900   -1.54261300
 C                 -4.16382300    0.33599000   -0.39995200
 H                 -4.54146500   -0.67765600   -0.20801800
 H                 -4.63227300    0.65376200   -1.33952600
 C                 -4.67363800    1.28774000    0.68476700
 H                 -5.77235300    1.29175600    0.65588700
 H                 -4.33188200    2.30713000    0.48811500
 N                 -4.17578500    0.91645600    2.02494300
 F                 -2.45447600   -1.66980200    0.76391700
 S                 -4.82480000    1.77352500    3.32555600
 O                 -4.87550600    3.17993700    2.90892900
 O                 -4.06280900    1.35983600    4.50870800
 C                 -6.49780600    1.16761000    3.51478700
 C                 -7.57270400    1.95985300    3.11388300
 C                 -6.69440900   -0.11764500    4.03405900
 C                 -8.86866800    1.45637900    3.24641400
 H                 -7.39419300    2.95461300    2.71968300
 C                 -7.99169400   -0.59823600    4.15886400
 H                 -5.85013000   -0.73299200    4.32535100
 C                 -9.09659400    0.17665600    3.76807300
 H                 -9.71289000    2.06945100    2.94141100
 H                 -8.14870500   -1.59946300    4.54860200
 C                -10.49131200   -0.38128500    3.89717800
 H                -11.25031600    0.34490200    3.58945200
 H                -10.60328800   -1.27707500    3.27415000
 H                -10.70601500   -0.67806400    4.93125500
 H                  3.35056700   -1.07304100   -0.71140200

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        



