%nprocshared=4
%mem=3000MB
%chk=H_6-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 2
Ni                 3.13193200    7.56706800   11.78039300
 P                  1.39241000    8.89649000   11.06173500
 C                  0.91569400   10.26053500   12.21291300
 C                 -0.20563000    7.99951200   10.83466200
 C                  1.56338700    9.80056800    9.46056100
 H                  0.01767500   10.78848200   11.87044400
 H                  1.74179900   10.97619500   12.28550900
 H                 -1.02067300    8.67595700   10.55071700
 H                 -0.46854600    7.49247600   11.76949400
 H                  1.63355700    9.08155800    8.63873500
 H                  2.48697200   10.38948600    9.47418800
 P                  4.64697400    9.06403100   12.63199100
 P                  3.69287900    6.21567100   10.00838200
 C                  5.13628800   10.51214700   11.59046400
 C                  6.27965600    8.28483100   13.00422700
 C                  4.25553800    9.88272600   14.24367100
 C                  3.47508900    6.80296500    8.26818500
 C                  5.49320600    5.79245600   10.03306000
 C                  2.92526000    4.53645200    9.92720000
 H                  5.92939100   11.10670100   12.06012000
 H                  4.26603900   11.15702500   11.42490400
 H                  6.97713600    8.99130500   13.47024000
 H                  6.72423600    7.90224600   12.07950100
 H                  4.04560800    9.11184800   14.99270000
 H                  3.35726500   10.49937500   14.13232600
 H                  3.94183800    7.78698300    8.14992400
 H                  2.40666000    6.90161000    8.04714800
 H                  6.08352800    6.70420400    9.89196600
 H                  5.75566500    5.07245500    9.24812500
 H                  3.09691300    4.02097700   10.87752200
 H                  3.33908600    3.93654300    9.10751300
 H                  0.73204800    9.84483800   13.20932400
 H                 -0.08544600    7.23548700   10.05867600
 H                  0.71301400   10.46817600    9.27756300
 H                  3.91887800    6.10725300    7.54562600
 H                  5.74667400    5.36740100   11.00989900
 H                  1.84292100    4.63718300    9.78877000
 H                  5.08143400   10.51256400   14.59650200
 H                  5.48712100   10.15781700   10.61465400
 H                  6.11816500    7.43771600   13.67900700
 Cl                 3.04333600    5.96742800   13.55335800

 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

