%nprocshared=8
%mem=8000MB
%chk=NiP2
#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                 2.97940200    7.45613300   11.84238900
 P                  1.82760700    9.14688900   11.21331900
 P                  4.14634600    5.79697500   12.52380600
 C                  1.88491500   10.63783100   12.31406000
 C                 -0.00276200    8.91183500   11.03663200
 C                  2.24526000    9.90515700    9.57415300
 C                  5.40931900    6.15031900   13.83403500
 C                  3.23801200    4.37491100   13.29076200
 C                  5.18415800    4.91079900   11.26996800
 H                  1.26026200   11.45018600   11.92222000
 H                  2.91861800   10.99001700   12.39950100
 H                 -0.49668400    9.83947600   10.72147200
 H                 -0.42422300    8.58776900   11.99427500
 H                  2.14679100    9.15199800    8.78486600
 H                  3.28488800   10.25016200    9.58631900
 H                  4.91251800    6.56083300   14.71975700
 H                  6.12164400    6.89689400   13.46665300
 H                  2.65731000    4.73180200   14.14814100
 H                  3.92965900    3.59271500   13.62725900
 H                  4.54245400    4.51572800   10.47505300
 H                  5.74143700    4.08265400   11.72527000
 H                  1.53426800   10.36600100   13.31554000
 H                 -0.20289600    8.13003700   10.29592800
 H                  1.58780900   10.75335400    9.34658600
 H                  5.89276500    5.61284900   10.81737700
 H                  2.54108800    3.94792700   12.56145500
 H                  5.95561300    5.24216700   14.11834500

 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

