%nprocshared=8
%mem=8000MB
%chk=TS-1a-2a-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                -0.80924900    0.56031400   -0.12550700
 P                 -2.62462800    0.31269600   -1.41950500
 C                 -3.87651500   -0.74462300   -0.57466800
 C                 -2.59668600   -0.38744400   -3.12368600
 C                 -3.52644800    1.90271600   -1.66166200
 H                 -4.82870800   -0.75306200   -1.11777200
 H                 -4.03689400   -0.36607800    0.44028600
 H                 -3.60905400   -0.43552300   -3.54164000
 H                 -2.17372500   -1.39652500   -3.10276600
 H                 -2.89955300    2.59644500   -2.23223200
 H                 -3.73523500    2.35284500   -0.68570900
 P                  1.01236900   -0.01240000   -1.19417700
 C                  1.88322300    1.43784500   -1.91600300
 C                  2.29460600   -0.80464900   -0.14344800
 C                  0.88123500   -1.17463300   -2.61848000
 H                  2.09870700    2.14004200   -1.10542100
 H                  1.23283200    1.92717600   -2.64912600
 H                  2.54061600   -0.11599400    0.66969900
 H                  3.19637700   -1.02920100   -0.72468500
 H                  0.26698400   -0.73054600   -3.40681800
 H                  0.40886000   -2.10731100   -2.29229400
 H                 -3.49610100   -1.76919200   -0.50014600
 H                 -1.97534700    0.23979600   -3.77135500
 H                 -4.46998900    1.74813900   -2.19765000
 H                  2.81651300    1.13513000   -2.40511100
 H                  1.90088700   -1.73443700    0.28017100
 H                  1.87296300   -1.40251600   -3.02621100
 C                 -0.26389700    0.89777900    1.57388900
 C                 -1.48043000    1.64497900    1.58429900
 C                 -2.46202600    1.35060100    2.57063200
 C                 -2.25290000    0.32877100    3.47975100
 C                 -1.04186200   -0.40352200    3.45485700
 C                 -0.04191400   -0.10999700    2.54017200
 H                 -1.57265600    2.57271800    1.02021100
 H                 -3.35556200    1.96828700    2.63128500
 H                 -3.00507000    0.09778900    4.22923400
 H                 -0.89647800   -1.22104300    4.15783900
 H                  0.88930700   -0.66726300    2.53491200
 Cl                 1.67504400    2.36902100    1.66149600

 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

