%nprocshared=8
%mem=8000MB
%chk=TS-4a-5a-Cl_triplet
#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 3
Ni                 2.29970700    1.34803400    0.02861300
 P                  1.34468700    2.88316800   -1.26710600
 C                  0.84037600    4.46645100   -0.45066700
 C                 -0.22682300    2.42246400   -2.13208900
 C                  2.34618200    3.52981500   -2.68364000
 H                  0.35124800    5.15219600   -1.15382700
 H                  1.72470900    4.96057200   -0.03375000
 H                 -0.59616800    3.23475700   -2.77082600
 H                 -0.99092900    2.17717200   -1.38673800
 H                  2.54725400    2.71816500   -3.38984700
 H                  3.30706900    3.90304200   -2.31363700
 P                  3.83065200    2.41819200    1.28125100
 P                  2.92298000   -0.40494300   -1.22331800
 C                  4.77074500    3.77788500    0.44173200
 C                  5.23677700    1.48829100    2.05976300
 C                  3.17122100    3.30849900    2.76573200
 C                  2.99173600   -0.18998600   -3.06369800
 C                  4.59360900   -1.16107000   -0.93329200
 C                  1.84342000   -1.90442800   -1.09353100
 H                  5.46985500    4.27552000    1.12546700
 H                  4.07101600    4.52276500    0.04847000
 H                  5.91880300    2.15836600    2.59902300
 H                  5.80057500    0.95405700    1.28696400
 H                  2.68065000    2.58427000    3.42521700
 H                  2.41640200    4.03447000    2.44444700
 H                  3.73626000    0.57294600   -3.31582200
 H                  2.01643300    0.14653900   -3.43125800
 H                  5.36644900   -0.39899200   -1.08428400
 H                  4.78798000   -2.00238800   -1.61114200
 H                  1.80844300   -2.23611100   -0.05066600
 H                  2.20508400   -2.72785600   -1.72208100
 H                  0.15352600    4.24596000    0.37325600
 H                 -0.05731300    1.53207300   -2.74789800
 H                  1.82761300    4.33918800   -3.21224600
 H                  3.25863100   -1.12502500   -3.57233800
 H                  4.66306500   -1.51868600    0.09934400
 H                  0.82396100   -1.64130100   -1.39611900
 H                  3.95837500    3.82913600    3.32538800
 H                  5.33548900    3.36299400   -0.40055700
 H                  4.84072600    0.75050000    2.76497300
 C                  1.34825100   -0.93052300    2.76971700
 C                  2.67623400   -1.21251400    2.53262400
 C                  0.58388500   -1.58523100    3.71963300
 C                  3.29384600   -2.21466200    3.29191600
 H                  3.21361000   -0.65300100    1.76225400
 C                  1.20799400   -2.58950500    4.47732100
 H                 -0.46353700   -1.33788900    3.88025800
 C                  2.55569100   -2.90133700    4.26349700
 H                  4.34166500   -2.45919400    3.12703300
 H                  0.63961800   -3.12686500    5.23401400
 H                  3.03027300   -3.68048400    4.85448100
 Cl                 0.60732300    0.62395700    1.48038700

 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

