%nprocshared=8
%mem=8000MB
%chk=H_2a-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                -3.52707500    1.70041900    0.12845700
 P                 -4.53274900    1.68518200   -1.96134900
 C                 -6.32780600    1.27132300   -1.93998200
 C                 -3.96597700    0.51692500   -3.27871500
 C                 -4.49898100    3.32033400   -2.80758700
 H                 -6.72635800    1.26545000   -2.96082100
 H                 -6.86607800    2.00207000   -1.33354800
 H                 -4.55048300    0.67072000   -4.19293900
 H                 -4.12263800   -0.51060100   -2.93353700
 H                 -3.46455100    3.60310800   -3.02845100
 H                 -4.92536800    4.07113300   -2.13466300
 P                 -1.48573000    1.23291500   -0.55457100
 C                 -0.92567800    2.24031900   -1.99401000
 C                 -0.07656800    1.49765000    0.59744200
 C                 -1.24035400   -0.51828400   -1.05826300
 H                 -0.92212700    3.29479100   -1.69811700
 H                 -1.58704500    2.12698500   -2.85424500
 H                 -0.08743300    2.52704600    0.96616000
 H                  0.86494700    1.31035100    0.06883000
 H                 -1.94179400   -0.79260700   -1.84966400
 H                 -1.42887200   -1.15790900   -0.18974300
 H                 -6.46977700    0.28261300   -1.49088100
 H                 -2.90695000    0.64543500   -3.51482900
 H                 -5.07397000    3.30019100   -3.74038400
 H                  0.09047200    1.95098500   -2.28487300
 H                 -0.15631500    0.82236800    1.45203100
 H                 -0.21468400   -0.68257500   -1.40693500
 C                 -2.86027200    1.38547500    1.88710500
 C                 -2.42448100    2.38335800    2.77399600
 C                 -1.99047800    2.06959500    4.06501500
 C                 -1.98751600    0.74050000    4.50530300
 C                 -2.42208600   -0.26661800    3.63999300
 C                 -2.84608400    0.05664800    2.34376700
 H                 -2.43524700    3.42245900    2.45338300
 H                 -1.65832100    2.86267500    4.73269400
 H                 -1.65129800    0.49487100    5.50991700
 H                 -2.42715300   -1.30415300    3.96929700
 H                 -3.16539300   -0.74504200    1.67834600
 Br                -5.46833100    2.83660700    1.08135400

 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        

