%nproc=12
%Mem=12000MB
%Chk=Brl_MECP_3_4_F_T
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 Cu                -4.66245800   -2.11410600    2.13912600
 N                 -4.18336400   -3.52352500    3.53017300
 N                 -5.10499000   -3.74805000    0.78738900
 N                 -6.72880100   -2.11568100    2.76996700
 N                 -5.12273400   -4.50239900    3.71991900
 C                 -3.18504900   -3.76969600    4.38191200
 N                 -5.90245400   -4.71490500    1.32933700
 C                 -4.84828900   -4.11123600   -0.46337400
 N                 -7.25760800   -3.35619000    2.98101200
 C                 -7.72878900   -1.24345800    2.85532000
 B                 -6.37573400   -4.61181100    2.80497400
 C                 -4.70461300   -5.33702500    4.69922800
 C                 -3.46465900   -4.90564300    5.15877000
 C                 -6.13908000   -5.67415400    0.40197600
 C                 -5.48060800   -5.32881900   -0.77364100
 C                 -8.58919000   -3.24742700    3.20435600
 C                 -8.94003000   -1.90400100    3.13747800
 H                 -6.99218200   -5.57860000    3.09186900
 C                 -3.54661800   -0.79021500   -7.99673700
 C                 -3.91247200   -1.83250900   -7.14191500
 C                 -4.43036900   -1.55158600   -5.87577000
 C                 -4.59466600   -0.22875700   -5.44238000
 C                 -4.22555800    0.80853500   -6.31112800
 C                 -3.70637700    0.53312400   -7.57730000
 H                 -3.14480100   -1.00699200   -8.98302900
 H                 -3.79735200   -2.86545400   -7.46080400
 H                 -4.71401900   -2.36823200   -5.21495900
 H                 -4.35154100    1.84121200   -5.99161900
 H                 -3.42963000    1.35127200   -8.23779100
 C                 -5.10532000    0.07181700   -4.05092200
 H                 -5.72675700   -0.76026600   -3.69527700
 H                 -5.75098800    0.95985100   -4.06973500
 C                 -3.96591100    0.30701400   -3.04099300
 H                 -3.29359600   -0.56179900   -3.05314700
 H                 -3.35909700    1.16269600   -3.36750200
 C                 -4.49477900    0.54378800   -1.62455700
 H                 -5.13637100   -0.28702800   -1.31544600
 H                 -5.10707100    1.45385300   -1.59766200
 C                 -3.37032600    0.67080900   -0.59635000
 H                 -2.68433800    1.48814300   -0.88056900
 H                 -2.77434100   -0.24937500   -0.53287600
 N                 -3.91816300    1.05543700    0.68998800
 F                 -4.83438600   -0.61491900    1.09354700
 S                 -2.81919100    0.92987700    1.98831500
 O                 -1.91837600    2.07967100    1.79667500
 O                 -2.24305400   -0.42270400    2.11764100
 C                 -3.90015700    1.23034700    3.36860700
 C                 -4.51596900    2.47919600    3.49183700
 C                 -4.09833300    0.22991500    4.31669500
 C                 -5.35163900    2.70878300    4.57908100
 H                 -4.34797800    3.25037500    2.74742400
 C                 -4.94172500    0.47740300    5.39930600
 H                 -3.58311900   -0.71748300    4.22269300
 C                 -5.58070800    1.71363900    5.54630600
 H                 -5.84066900    3.67434600    4.68150600
 H                 -5.09947200   -0.30373200    6.13841500
 Br                -2.41001700   -5.66728800    6.50269300
 Br                -1.64387700   -2.71277600    4.43877000
 Br                -5.68441900   -6.81253200    5.29664800
 Br                -9.70416500   -4.71100500    3.54495900
 Br               -10.63631800   -1.14650100    3.37273100
 Br                -7.45914900    0.58817300    2.61153500
 Br                -3.75299300   -3.07210700   -1.57212300
 Br                -5.43815000   -6.26981100   -2.39082700
 Br                -7.18822800   -7.18917000    0.72317900
 C                 -6.51397500    1.98013200    6.69940700
 H                 -6.53903100    1.14171900    7.40219500
 H                 -6.21572700    2.87887400    7.25265000
 H                 -7.53706500    2.14762900    6.33940000

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 Br 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        


