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

opt freq

-1 1
 Cu                -0.92542500   -0.00067500   -0.57021200
 N                 -1.24948800   -0.72567800   -2.41702400
 N                 -0.70278500   -1.92014800   -0.13415700
 N                 -0.46407800    0.18422300    1.34992100
 N                 -1.11199000    1.99535200   -0.44442700
 C                 -0.38404500   -2.19073000    1.20117300
 C                 -0.24251600   -1.02177700    2.02279200
 C                 -0.20675900   -3.45968200    1.77529900
 C                  0.07335300   -1.17133900    3.38264700
 C                  0.10322000   -3.58567000    3.13633400
 H                 -0.31394100   -4.34133500    1.15707500
 C                  0.24329700   -2.44819700    3.93509800
 H                  0.17983700   -0.29067600    4.00263600
 H                  0.23385500   -4.57644000    3.56480600
 H                  0.48360500   -2.54579600    4.99100200
 C                 -0.34902400    1.43033800    1.80138900
 C                 -0.70487400    2.48579900    0.72187300
 C                 -0.91613000   -2.77284700   -1.13327200
 C                 -1.55055200   -0.02082700   -3.65726900
 H                 -1.03199200   -0.46937500   -4.51471200
 H                 -2.62778700   -0.02869600   -3.87962500
 H                 -1.22914300    1.01809500   -3.56963200
 C                 -1.48481100    2.95508200   -1.47673500
 H                 -0.60199900    3.34953500   -2.00113600
 H                 -2.12325300    2.46194900   -2.21215600
 H                 -2.03285200    3.80880600   -1.05899500
 C                 -1.27769900   -2.05356800   -2.45881500
 O                 -0.85669300   -4.03275900   -1.11352000
 O                 -1.55768400   -2.76801100   -3.47097700
 O                 -0.00003700    1.81799500    2.95014400
 O                 -0.59473900    3.71386000    1.02609400

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        


