%nproc=12
%Mem=12000MB
%Chk=Bh_cat_NCMe
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 Cu                -4.75180300   -2.37604200    1.93388300
 N                 -4.64841500   -3.41616300    3.76762700
 N                 -4.76300600   -4.22274500    0.90719700
 N                 -6.86531500   -2.44765000    2.02891700
 N                 -5.50493000   -4.47305200    3.88096000
 C                 -3.97545900   -3.32175400    4.91746600
 N                 -5.57876100   -5.17510100    1.44718500
 C                 -4.14390400   -4.77377900   -0.13994800
 N                 -7.38163100   -3.65981500    2.38716600
 C                 -7.89362900   -1.61852800    1.83240200
 B                 -6.43512000   -4.84820100    2.69775700
 C                 -5.37330700   -5.04779900    5.10544000
 C                 -4.40122700   -4.33590900    5.79860300
 C                 -2.94671500   -2.25102300    5.10694900
 C                 -5.47392700   -6.33080600    0.73962800
 C                 -4.56187100   -6.11179100   -0.28595800
 C                 -3.16934900   -3.97714500   -0.94972200
 C                 -8.73903400   -3.59580800    2.41780700
 C                 -9.10403300   -2.30118000    2.06784000
 H                 -7.08685500   -5.80788400    2.99338300
 C                 -6.17108400   -6.23575300    5.54582600
 C                 -6.24508600   -7.57109000    1.06963700
 C                 -9.60925400   -4.76069100    2.77538400
 H                 -3.21061200   -1.57636700    5.93128800
 H                 -1.96089300   -2.67501400    5.33520400
 H                 -2.86286600   -1.65738700    4.19001300
 H                 -5.88530300   -6.51694200    6.56403000
 H                 -7.24773400   -6.02857400    5.54130200
 H                 -6.00504800   -7.10239900    4.89517400
 H                 -9.38702900   -5.14281100    3.77843100
 H                -10.66046500   -4.45762100    2.75359600
 H                 -7.32718800   -7.40731400    1.00522800
 H                 -9.48301200   -5.59523300    2.07550300
 H                 -6.03145500   -7.92828000    2.08377000
 H                 -5.98145300   -8.36823800    0.36788100
 C                 -7.65568500   -0.19785800    1.42550200
 H                 -8.10133300    0.02305100    0.44741300
 H                 -8.08782400    0.50623900    2.14760500
 H                 -6.57841600   -0.00972500    1.36294900
 H                 -3.43308600   -3.97955400   -2.01450500
 H                 -3.16114800   -2.93999300   -0.59740000
 H                 -2.15047400   -4.37624200   -0.86440000
 H                 -4.24916300   -6.82540800   -1.03633400
 H                -10.11025900   -1.91101200    1.99486100
 H                 -4.05178200   -4.53027600    6.80366900
 C                 -3.14058800    0.11918900    1.15789400
 N                 -3.73919000   -0.83039500    1.45442200
 C                 -2.39518400    1.31319400    0.78539600
 H                 -1.45362200    1.35903000    1.34306200
 H                 -2.17136300    1.29778700   -0.28666100
 H                 -2.98433700    2.20859200    1.01124900

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 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        


