%nproc=12
%Mem=12000MB
%Chk=Bh_ts_2_MECP_S
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 1
 Cu                -4.38342400   -1.93871100    1.28300100
 N                 -4.18213000   -2.02589600    3.25227100
 N                 -4.04471000   -4.07473800    0.95249100
 N                 -6.45532000   -2.60245400    1.56119600
 N                 -4.54643900   -3.19123700    3.86657800
 C                 -3.74109600   -1.18370600    4.19494900
 N                 -4.50435500   -4.88882900    1.94719300
 C                 -3.69038600   -4.85077800   -0.07073000
 N                 -6.60543600   -3.60100600    2.47928800
 C                 -7.67180800   -2.24475900    1.15024700
 B                 -5.34749700   -4.27511000    3.09217100
 C                 -4.32320200   -3.08959000    5.20235700
 C                 -3.80035300   -1.82369700    5.44695900
 C                 -3.28425000    0.19660500    3.85224800
 C                 -4.42964700   -6.19055400    1.55146100
 C                 -3.89787000   -6.20596600    0.26899700
 C                 -3.18397300   -4.24673900   -1.34184000
 C                 -7.92660600   -3.87434900    2.65233500
 C                 -8.64182800   -3.02410000    1.81658100
 H                 -5.67753500   -5.13642400    3.85495100
 C                 -4.63108700   -4.18915800    6.17058200
 C                 -4.88140000   -7.33390300    2.40593400
 C                 -8.42582600   -4.92069200    3.59937200
 H                 -3.21375100    0.32706500    2.76987600
 H                 -3.98283900    0.94785200    4.24237600
 H                 -2.30094200    0.41287300    4.28556100
 H                 -4.27982500   -3.91196200    7.16920300
 H                 -5.70791500   -4.38550100    6.23285900
 H                 -4.14649700   -5.12966300    5.88594900
 H                 -8.10573100   -4.72208500    4.62911500
 H                 -9.51980300   -4.94352200    3.58501700
 H                 -5.96796100   -7.32702900    2.55359400
 H                 -8.06332700   -5.92082200    3.33401900
 H                 -4.42016400   -7.30788000    3.39954800
 H                 -4.61361400   -8.28272100    1.93080700
 C                 -7.82395200   -1.16508600    0.12372400
 H                 -8.28943300   -0.26499800    0.54637600
 H                 -6.83759800   -0.89736800   -0.27033300
 H                 -8.45361300   -1.49660000   -0.71097600
 H                 -3.70296600   -4.67047600   -2.21013600
 H                 -3.36397700   -3.16778600   -1.32287200
 H                 -2.11173200   -4.43124800   -1.47846000
 H                 -3.69964200   -7.07787600   -0.33993200
 H                 -9.71692000   -2.98064300    1.70598700
 H                 -3.50874900   -1.41613000    6.40511800
 C                 -1.14878600   -4.45614400    2.52040900
 C                 -1.28681700   -3.12703300    2.92998600
 C                 -0.91125200   -2.09561900    2.08072700
 C                 -0.34816400   -2.37437700    0.79900800
 C                 -0.23520000   -3.74012200    0.39897800
 C                 -0.62777800   -4.75642700    1.25069400
 H                 -1.46099500   -5.25939900    3.18095700
 H                 -1.70749800   -2.90077600    3.90295800
 H                 -1.03807000   -1.05915400    2.37765200
 H                  0.18422100   -3.98415900   -0.57175400
 H                 -0.54172700   -5.79223600    0.93674400
 C                  0.09101300   -1.29772200    0.00135000
 H                  0.12199600   -0.32876800    0.48507200
 H                 -2.81103000   -0.73882800   -0.81568500
 C                  0.63380900   -1.40023200   -1.38731000
 H                  1.19718900   -0.49119600   -1.62383300
 H                  1.32737900   -2.24799100   -1.46522400
 C                 -0.48533700   -1.59365400   -2.44537900
 H                 -1.03458800   -2.51539000   -2.22586400
 H                 -0.03753600   -1.70633900   -3.43983600
 C                 -1.45156600   -0.40552800   -2.44110200
 H                 -2.28768300   -0.59046600   -3.12779600
 H                 -0.93320100    0.50091300   -2.76636200
 N                 -1.94583200   -0.20430400   -1.07652600
 F                 -4.29429700   -1.17117800   -0.45319900
 S                 -2.04190500    1.33422100   -0.41612000
 O                 -1.07978400    2.19776000   -1.11794700
 O                 -1.92391400    1.16370300    1.04141100
 C                 -3.72439300    1.87470300   -0.75472200
 H                 -3.82420000    2.06795700   -1.82564500
 H                 -4.38423500    1.05931700   -0.44807400
 H                 -3.91097600    2.78561200   -0.17950500

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 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        


