%nproc=12
%Mem=12000MB
%Chk=BD_9
#p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 2
 C                 -3.47490800    1.21326200   -0.05577900
 H                 -4.55350700    1.10102200   -0.10097200
 C                 -2.86750400    2.43561500    0.08733200
 H                 -3.45433200    3.34750300    0.16482700
 C                 -1.46719200    2.49747500    0.11620900
 H                 -0.97286200    3.45212600    0.21331900
 C                 -0.72050600    1.30418200    0.03055200
 N                 -1.31366400    0.08463700   -0.07408700
 C                 -2.69880000   -0.00686100   -0.15896600
 N                  1.32246000    0.07956500    0.01445800
 C                  2.70882300   -0.00847000   -0.00979400
 C                  3.47954300    1.22021900   -0.04021000
 H                  4.55822600    1.11038500   -0.07194500
 C                  2.86754900    2.45051100   -0.03086000
 H                  3.44701100    3.36727800   -0.05668900
 C                  1.46754500    2.50495200    0.00733600
 H                  0.96570400    3.46316800    0.01394600
 C                  0.72869000    1.30663800    0.02936600
 Cu                -0.01123900   -1.39373900    0.03428200
 O                 -1.22885000   -2.75261800    0.16515500
 O                  1.20733700   -2.76010000    0.10748400
 O                 -3.27950100   -1.10835500   -0.31929000
 O                  3.30648400   -1.11745700   -0.00869400
 H                  2.08909700   -2.31104600    0.07819500
 H                 -2.09642300   -2.32398000   -0.02893400

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 O C H 0
6-31+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        


