%nprocshared=8
%mem=8000MB
%chk=H_1a-Br
#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                -2.51527500    1.80090200   -0.03276900
 P                 -4.38851900    1.48763400   -1.18364500
 C                 -5.42814700    0.19073800   -0.37829600
 C                 -4.42043900    0.95404800   -2.95305400
 C                 -5.53034900    2.93934200   -1.21686000
 H                 -6.41317600    0.10190500   -0.85156400
 H                 -5.55218000    0.44260700    0.68028500
 H                 -5.44824200    0.86884900   -3.32584000
 H                 -3.92640700   -0.01728000   -3.05528200
 H                 -5.04366800    3.77575200   -1.73080100
 H                 -5.74682800    3.24839400   -0.18913800
 P                 -0.74211000    1.01423100   -1.07728500
 C                  0.28074000    2.30221200   -1.91782500
 C                  0.50677000    0.16478500   -0.01508200
 C                 -0.97523200   -0.22175500   -2.43164100
 H                  0.59936000    3.04152600   -1.17650700
 H                 -0.32606200    2.81174100   -2.67435900
 H                  0.84549400    0.85788600    0.76098000
 H                  1.37125500   -0.16925600   -0.60104700
 H                 -1.55022300    0.23092300   -3.24509000
 H                 -1.53560100   -1.08148600   -2.04845000
 H                 -4.91174100   -0.77349200   -0.43968200
 H                 -3.88047200    1.68260200   -3.56781700
 H                 -6.47074300    2.70394900   -1.72917700
 H                  1.16291800    1.86504700   -2.40074200
 H                  0.04842400   -0.70315200    0.47080400
 H                 -0.01359900   -0.57019400   -2.82716000
 C                 -1.89536400    2.30945900    1.70060600
 C                 -3.20549600    2.91896000    1.56358300
 C                 -4.27868400    2.46159500    2.39853800
 C                 -4.11752400    1.38229200    3.23408300
 C                 -2.84792000    0.73501200    3.31437900
 C                 -1.76043100    1.20286900    2.61272000
 H                 -3.29064200    3.91571200    1.13276200
 H                 -5.22225000    3.00345500    2.37495700
 H                 -4.93930000    1.03241300    3.85335300
 H                 -2.72962000   -0.13192800    3.96092500
 H                 -0.78725900    0.73589600    2.72885000
 Br                -0.24806100    3.61851900    1.78727200

 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
****
Br     0 
S   2   1.00
      1.1590000             -3.0378769        
      0.7107000              3.3703735        
S   1   1.00
      0.1905000              1.0000000        
P   2   1.00
      2.6910000             -0.1189800        
      0.4446000              1.0424471        
P   1   1.00
      0.1377000              1.0000000        
P   1   1.00
      0.0376000              1.0000000        
D   1   1.00
      0.4340000              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
Br     0
Br-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000        
2     41.0585380           -134.9268852        
2      8.7086530            -41.9271913        
2      2.6074661             -5.9336420        
s-ul potential
  4
0     54.1980682              3.0000000        
1     32.9053558             27.3430642        
2     13.6744890            118.8028847        
2      3.0341152             43.4354876        
p-ul potential
  5
0     54.2563340              5.0000000        
1     26.0095593             25.0504252        
2     28.2012995             92.6157463        
2      9.4341061             95.8249016        
2      2.5321764             26.2684983        
d-ul potential
  5
0     87.6328721              3.0000000        
1     61.7373377             22.5533557        
2     32.4385104            178.1241988        
2      8.7537199             76.9924162        
2      1.6633189              9.4818270        

