%nprocshared=8
%mem=8000MB
%chk=TS-4a-5a-Br_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                 0.99546000   -0.07223400    0.07217300
 P                  0.12096300    1.50120700   -1.24164800
 C                 -0.36548300    3.08635000   -0.41914600
 C                 -1.44055900    1.07806300   -2.14034600
 C                  1.16432600    2.13654800   -2.63311300
 H                 -0.82714400    3.78808800   -1.12516400
 H                  0.51919300    3.55982400    0.02003500
 H                 -1.78383000    1.90318900   -2.77723400
 H                 -2.22111300    0.83728100   -1.41113400
 H                  1.35894200    1.32549200   -3.34215000
 H                  2.12659700    2.48331800   -2.24182400
 P                  2.51779900    0.98121600    1.35517700
 P                  1.61970200   -1.83514700   -1.16992200
 C                  3.50039800    2.33052700    0.54655600
 C                  3.89444600    0.03185600    2.16081800
 C                  1.82978200    1.87549900    2.82187100
 C                  1.66641800   -1.63559500   -3.01245000
 C                  3.31093400   -2.54471500   -0.88508300
 C                  0.57668500   -3.35639600   -1.01513000
 H                  4.19289000    2.80747800    1.25161500
 H                  2.82650400    3.09393300    0.14424400
 H                  4.56635100    0.69299200    2.72341800
 H                  4.47408600   -0.49736400    1.39627100
 H                  1.32960900    1.15272900    3.47513300
 H                  1.07779000    2.59592900    2.48250600
 H                  2.39584400   -0.86278100   -3.27782900
 H                  0.68163900   -1.31768400   -3.37143900
 H                  4.06172200   -1.76360900   -1.04969800
 H                  3.52163700   -3.38749900   -1.55618400
 H                  0.54864300   -3.67050100    0.03306100
 H                  0.95826500   -4.18057000   -1.63092700
 H                 -1.07310300    2.87134200    0.38822600
 H                 -1.27410600    0.19161100   -2.76265700
 H                  0.67575200    2.96250200   -3.16477800
 H                  1.94320400   -2.57037100   -3.51642000
 H                  3.39716200   -2.88907400    0.15066500
 H                 -0.44838800   -3.12182700   -1.32116300
 H                  2.60606200    2.40149100    3.39159900
 H                  4.07712000    1.91167200   -0.28564100
 H                  3.47691800   -0.71042100    2.84824700
 Br                -0.81011600   -0.80367700    1.55217200
 C                  0.08242600   -2.41655400    2.90350700
 C                  1.40610800   -2.68568300    2.61234000
 C                 -0.61198000   -3.07278000    3.90868300
 C                  2.08141000   -3.65962200    3.35939800
 H                  1.90069700   -2.13413400    1.80923600
 C                  0.06764700   -4.04789800    4.65586600
 H                 -1.65516500   -2.84472100    4.12039700
 C                  1.40860300   -4.33975800    4.38138500
 H                  3.12451900   -3.88705500    3.14619100
 H                 -0.45156500   -4.57822200    5.45194900
 H                  1.92809400   -5.09660700    4.96373300

 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        

