%nprocshared=8
%mem=8000MB
%chk=TS-2a-3a-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                -0.46345900    1.07262600   -0.11445600
 P                 -1.64277900    2.96437400   -0.98048100
 C                 -2.43743500    3.79902700    0.46244500
 C                 -3.06930000    2.73735600   -2.13063400
 C                 -0.73396700    4.36403600   -1.77616600
 H                 -2.99353200    4.69559700    0.16325900
 H                 -1.66705800    4.07639600    1.18972200
 H                 -3.61427400    3.67491400   -2.29368500
 H                 -3.75377800    1.99244000   -1.71155100
 H                 -0.30145700    4.02943400   -2.72578300
 H                  0.08218000    4.69493800   -1.12454700
 P                  1.42783300    0.58471500   -1.01476000
 C                  1.01142800    0.02274900   -2.71781500
 C                  2.67583000    1.90731600   -1.26916000
 C                  2.39569400   -0.80108000   -0.30271100
 H                  0.52911500    0.84145300   -3.26176600
 H                  0.30915100   -0.81494400   -2.65949700
 H                  2.20776100    2.76421100   -1.76405500
 H                  3.50144200    1.53853400   -1.88815600
 H                  2.76119500   -0.51452100    0.68758400
 H                  3.24529300   -1.05633600   -0.94580400
 H                 -3.12120500    3.09414500    0.94730000
 H                 -2.70771400    2.36253400   -3.09479200
 H                 -1.39559900    5.21675400   -1.97225700
 H                  1.91154300   -0.29267700   -3.25791200
 H                  3.06925900    2.23205800   -0.30192300
 H                  1.74445100   -1.67410300   -0.19336700
 C                  0.53808000    1.47616000    1.39532500
 C                  0.61168700    0.54703000    2.44488500
 C                  1.09468400    0.93620000    3.69919300
 C                  1.53292000    2.24747900    3.91203700
 C                  1.49146500    3.16910300    2.86180400
 C                  1.00994900    2.78106400    1.60599400
 H                  0.27003800   -0.47133900    2.28502000
 H                  1.12998800    0.21166100    4.50999600
 H                  1.91073800    2.54603500    4.88664400
 H                  1.83802400    4.18884900    3.01542500
 H                  0.99451800    3.49789200    0.78876300
 Cl                -2.15901000   -0.48711900    0.26577700

 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

