%nprocshared=8
%mem=8000MB
%chk=H_1a-Cl
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

Optts for OA of PhBr to NiP2 SN2 based on PhCl opt fwd 1

0 1
 Ni                -0.77264000    0.67024800   -0.11353400
 P                 -2.62002100    0.41448600   -1.30633200
 C                 -3.85748200   -0.68813000   -0.48957900
 C                 -2.60606000   -0.27437400   -3.02303900
 C                 -3.59831700    1.96390000   -1.55118500
 H                 -4.81212500   -0.69266500   -1.02898500
 H                 -4.01944000   -0.34904800    0.53838900
 H                 -3.61853000   -0.32332700   -3.44209400
 H                 -2.18007700   -1.28272300   -3.01082600
 H                 -2.99298100    2.69954900   -2.09219100
 H                 -3.85641200    2.38761000   -0.57498400
 P                  1.03005200   -0.04754100   -1.15728700
 C                  1.98296500    1.30675800   -1.97944100
 C                  2.33378800   -0.84511100   -0.11922200
 C                  0.86900000   -1.26924700   -2.53617800
 H                  2.25451000    2.05616400   -1.22951300
 H                  1.35156300    1.78860200   -2.73419800
 H                  2.65430300   -0.14217600    0.65568100
 H                  3.20288000   -1.13792300   -0.72039500
 H                  0.25954100   -0.84058000   -3.33749500
 H                  0.36964100   -2.17283900   -2.16964600
 H                 -3.46427800   -1.71004700   -0.45014100
 H                 -1.98564300    0.35603700   -3.66933000
 H                 -4.51969000    1.77559000   -2.11529400
 H                  2.89234300    0.92832900   -2.46195400
 H                  1.92253600   -1.73473500    0.36951400
 H                  1.84848600   -1.54580500   -2.94432900
 C                 -0.11382200    1.21953900    1.61916100
 C                 -1.46586700    1.74168200    1.49147700
 C                 -2.49964500    1.19115500    2.32480200
 C                 -2.26171000    0.10997300    3.13673200
 C                 -0.94586700   -0.44362300    3.21152500
 C                  0.10363200    0.11840500    2.52555900
 H                 -1.61106800    2.74967900    1.10419300
 H                 -3.47989100    1.66371800    2.31171400
 H                 -3.05641900   -0.31055300    3.74741200
 H                 -0.76369300   -1.30599900    3.84910900
 H                  1.11229600   -0.26592100    2.64325800
 Cl                 1.29374000    2.45807500    1.59130600

 Ni     0
S   1   1.00
      7.6200000              1.0000000
S   1   1.00
      2.2940000              1.0000000
S   1   1.00
      0.8760000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     23.6600000              1.0000000
P   1   1.00
      2.8930000              1.0000000
P   1   1.00
      0.9435000              1.0000000
P   1   1.00
      0.0840000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     42.7200000              0.0372699
     11.7600000              0.1956103
      3.8170000              0.4561273
D   1   1.00
      1.1690000              1.0000000
D   1   1.00
      0.2836000              1.0000000
F   1   1.00
      3.1300000              1.0000000
****
P C H Cl 0
6-311+G**
****

Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000
2     85.4236411            -69.4084805
2     21.2674984            -12.0951020
s-ul potential
  4
0    162.1686097              3.0000000
1    176.5333232             22.0253618
2     68.9562010            443.0181088
2     13.5792838            145.5696411
p-ul potential
  4
0     69.0181506              5.0000000
1    275.5955596              4.9882824
2     47.1315453            256.6945853
2     12.9874075             78.4754450

