%nprocshared=8
%mem=8000MB
%chk=NiPMe3-3
#p SCRF(SMD,Solvent=Toluene) 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                -0.37837600    1.29416200   -0.03109900
 P                 -1.59146500    2.98753900   -0.59201400
 P                 -0.61818900    0.48827300    1.95583800
 C                 -1.65730000    4.43136800    0.58038000
 C                 -3.40670900    2.62804300   -0.77096400
 C                 -1.29768300    3.90778500   -2.18441500
 C                  0.44962100    1.34553100    3.21291700
 C                 -2.25996400    0.56294700    2.83011800
 C                 -0.18076400   -1.28545500    2.32129700
 H                 -2.32478500    5.22823500    0.22713300
 H                 -0.65035900    4.84505700    0.70753100
 H                 -3.98395600    3.52092500   -1.04389700
 H                 -3.78933400    2.22797500    0.17437000
 H                 -1.37319200    3.20596000   -3.02228600
 H                 -0.28166700    4.31859600   -2.18123800
 H                  0.18761500    2.40858700    3.24441100
 H                  1.49972900    1.27013200    2.91047300
 H                 -2.59566300    1.60479000    2.88108800
 H                 -2.21362400    0.15511200    3.84879900
 H                 -0.81105800   -1.94614300    1.71516300
 H                 -0.31398100   -1.54403800    3.38037000
 P                  1.12325800    0.41662900   -1.30785200
 C                  1.30644200    0.96266900   -3.07865600
 C                  2.87662000    0.64088600   -0.73043800
 C                  1.09510100   -1.42544500   -1.56013100
 H                  1.50425300    2.04006300   -3.09967900
 H                  0.36415100    0.78646600   -3.61020900
 H                  3.09499200    1.71042600   -0.63615900
 H                  3.60360400    0.18967800   -1.41805000
 H                  1.15910700   -1.92528600   -0.58757800
 H                  1.91848100   -1.77372800   -2.19737400
 H                 -2.00274300    4.08627900    1.56132700
 H                 -3.55380400    1.86238100   -1.54075200
 H                 -2.00997800    4.72896700   -2.34330400
 H                  2.11528200    0.44143500   -3.60851400
 H                  2.99325500    0.18688600    0.25968000
 H                  0.14457600   -1.71537200   -2.02228400
 H                  0.86298900   -1.46747800    2.04174300
 H                 -3.00486100   -0.00272300    2.25874800
 H                  0.33526600    0.91787100    4.21737200

 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 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

