%nprocshared=24
%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                -4.64861500   -2.13125400    1.83001100
 N                 -4.36732200   -2.56430600    3.89626900
 N                 -4.15625100   -4.21118700    1.45710000
 N                 -6.56710900   -2.66304500    1.86522600
 N                 -5.04130700   -3.66200900    4.35071800
 C                 -3.62518000   -2.09348700    4.90206900
 N                 -4.80650900   -5.09172900    2.27405300
 C                 -3.33305500   -4.91346900    0.67830200
 N                 -6.90728500   -3.74373900    2.62685300
 C                 -7.67621900   -2.21236700    1.26925500
 B                 -5.80081500   -4.56549100    3.34368200
 C                 -4.72672200   -3.88304900    5.65585800
 C                 -3.82968800   -2.89475900    6.04425300
 C                 -2.76111800   -0.88761100    4.69617400
 C                 -4.38749100   -6.35885400    2.01091900
 C                 -3.44618600   -6.28434800    0.99075800
 C                 -2.47601000   -4.20650000   -0.32454000
 C                 -8.23837300   -3.97934300    2.51149500
 C                 -8.76384300   -3.01733600    1.65295600
 H                 -6.29987400   -5.48590700    3.92302500
 C                 -5.28756700   -5.02196300    6.44828800
 C                 -4.89712800   -7.55846200    2.74731700
 C                 -8.93968200   -5.09526200    3.21936700
 H                 -3.20804700    0.02151000    5.11482300
 H                 -1.78175500   -1.02307000    5.16944800
 H                 -2.61632400   -0.72567200    3.62402500
 H                 -4.95205700   -4.95206200    7.48736700
 H                 -6.38365400   -5.01909100    6.44231700
 H                 -4.96336300   -5.99183200    6.05256600
 H                 -8.78656500   -5.04524300    4.30308500
 H                -10.01454300   -5.03894700    3.02294400
 H                 -5.98029900   -7.68032700    2.62998100
 H                 -8.58506000   -6.07682200    2.88465300
 H                 -4.69253800   -7.49227400    3.82247700
 H                 -4.41204500   -8.46238000    2.36630400
 C                 -7.63328200   -0.99191500    0.40892600
 H                 -8.30342800   -1.08531800   -0.45202500
 H                 -7.93353500   -0.10291000    0.97589200
 H                 -6.61530600   -0.83038200    0.03936300
 H                 -2.81843300   -4.38521200   -1.35261700
 H                 -2.50003100   -3.12939800   -0.13204400
 H                 -1.43398400   -4.53872000   -0.26469000
 H                 -2.91310000   -7.11195700    0.54250600
 H                 -9.79557000   -2.91893700    1.34548600
 H                 -3.38067300   -2.77661500    7.02109500
 C                  1.23400100   -2.61385800    0.17281700
 C                  0.91084700   -1.87098800    1.31776600
 C                 -0.04989000   -0.87638200    1.24895100
 C                 -0.72938800   -0.59332100    0.02766100
 C                 -0.38898800   -1.36531900   -1.11922800
 C                  0.58263400   -2.35238700   -1.04150100
 H                  1.41262000   -2.07562500    2.25931400
 H                 -0.31480500   -0.30958700    2.13660300
 H                 -0.89380300   -1.18764200   -2.06317600
 H                  0.83550300   -2.93242700   -1.92461000
 C                 -1.72795000    0.40645500    0.04060000
 H                 -1.82548300    0.98087900    0.95362100
 H                 -3.86831600    0.56010300    1.65308300
 C                 -2.56566100    0.86602800   -1.10370200
 H                 -2.37857200    1.94261000   -1.24276000
 H                 -2.27047000    0.36877300   -2.03150200
 C                 -4.09620100    0.66660000   -0.91557400
 H                 -4.27631000   -0.37127600   -0.61952100
 H                 -4.57512000    0.82290600   -1.88977900
 C                 -4.77707800    1.61932700    0.07343100
 H                 -5.85097800    1.38080100    0.10050900
 H                 -4.67980800    2.65568200   -0.26335800
 N                 -4.16647700    1.51599700    1.40490500
 F                 -3.20778700   -1.01696500    1.37561500
 S                 -4.82366000    2.36514800    2.67088700
 O                 -5.16672200    3.70118100    2.16474200
 O                 -3.89322000    2.19053400    3.79414700
 C                 -6.35421100    1.54108800    3.11734100
 C                 -7.58547700    2.15608200    2.89451200
 C                 -6.28058200    0.27145500    3.69787300
 C                 -8.75376000    1.48459000    3.26548700
 H                 -7.62390300    3.14688700    2.45417500
 C                 -7.45150700   -0.38611600    4.05425800
 H                 -5.32350600   -0.20532200    3.86931700
 C                 -8.70601800    0.21121400    3.84943300
 H                 -9.71686200    1.96326900    3.10401800
 H                 -7.38739500   -1.38190400    4.48504600
 C                 -9.96469000   -0.52855300    4.22811800
 H                -10.84985800    0.11268200    4.16634800
 H                -10.11652300   -1.38639000    3.56110200
 H                 -9.90046800   -0.92260100    5.24950200
 H                  1.98890000   -3.39361800    0.22716600

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        




