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

opt freq

0 1
 Cu                -4.79469000   -2.58799000    1.19555700
 N                 -4.48647300   -3.35342700    3.38775300
 N                 -4.84062600   -4.59954100    0.74606300
 N                 -6.91978400   -2.69527600    1.50231500
 N                 -5.46002100   -4.22633700    3.77671800
 C                 -3.82660900   -3.00602600    4.48651300
 N                 -5.58206700   -5.42084400    1.54741000
 C                 -4.22565900   -5.36943300   -0.14624500
 N                 -7.39141900   -3.77303300    2.19311000
 C                 -7.97529800   -1.97769300    1.13219600
 B                 -6.41632000   -4.85478500    2.72817100
 C                 -5.40688600   -4.40415900    5.11954900
 C                 -4.36572100   -3.63238700    5.62560400
 C                 -5.41812900   -6.70324500    1.14166000
 C                 -4.55385400   -6.72171700    0.05190800
 C                 -8.74325900   -3.70940700    2.25940700
 C                 -9.16743500   -2.56597000    1.59032500
 H                 -7.03719100   -5.72807400    3.22932600
 C                 -5.22960400    2.40662300    9.22241000
 C                 -6.21375000    2.89500100    8.35971200
 C                 -6.51195100    2.21100800    7.17927100
 C                 -5.83586800    1.03098600    6.84107100
 C                 -4.85006200    0.55027600    7.71529700
 C                 -4.54864600    1.23073500    8.89637400
 H                 -4.99916300    2.93541100   10.14367700
 H                 -6.75333000    3.80583300    8.60719700
 H                 -7.28243200    2.59344100    6.51273300
 H                 -4.32293100   -0.36960800    7.47127200
 H                 -3.78588900    0.83952900    9.56509000
 C                 -6.12003700    0.31691400    5.53894200
 H                 -7.16774700    0.46414300    5.24615400
 H                 -5.97993800   -0.76391700    5.67338100
 C                 -5.20236000    0.79253100    4.39552500
 H                 -5.36901700    1.86226300    4.21029400
 H                 -4.15775900    0.68564900    4.71382200
 C                 -5.43276400   -0.02145500    3.11965400
 H                 -6.45001800    0.13039400    2.74420500
 H                 -5.34328200   -1.08350300    3.35775000
 C                 -4.43651100    0.32873800    2.01508400
 H                 -3.40547900    0.36362800    2.38680500
 H                 -4.66055000    1.31282000    1.58479800
 N                 -4.49928700   -0.62515500    0.90851000
 F                 -3.00126200   -1.59721200    1.20794100
 S                 -3.91379800   -0.03864200   -0.65562900
 O                 -4.85939100    1.05409700   -0.91449600
 O                 -3.85505700   -1.22349100   -1.50559800
 C                 -2.28742500    0.62891200   -0.40881600
 C                 -2.15091300    1.98600900   -0.10829100
 C                 -1.17824900   -0.21971700   -0.49669300
 C                 -0.87303000    2.49729300    0.11100100
 H                 -3.02271900    2.62979400   -0.06789200
 C                  0.08579700    0.31399900   -0.27683100
 H                 -1.31215500   -1.26850200   -0.73227800
 C                  0.25915200    1.67325100    0.03726200
 H                 -0.75463400    3.55305400    0.33890300
 H                  0.95582500   -0.33347100   -0.34707600
 Br                -3.09835100   -4.62721900   -1.44309400
 Br                -3.97086200   -8.20506000   -0.92980800
 Br                -6.24827000   -8.16622600    1.96191900
 Br                -9.80413400   -4.98331400    3.12719800
 Br                -6.57392800   -5.51508200    6.07222600
 Br                -3.81187200   -3.46958700    7.40758400
 Br                -2.37596700   -1.81777900    4.42329700
 Br               -10.92098000   -1.95496600    1.35186400
 Br                -7.78343900   -0.41462600    0.11375800
 C                  1.63837400    2.22094500    0.30296800
 H                  2.00026800    1.89720000    1.28792900
 H                  2.35984800    1.85987900   -0.43871000
 H                  1.65023000    3.31526300    0.28819100

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        


