%nprocshared=8
%mem=8000MB
%chk=NiP4
#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                  2.97381100    7.49675000   11.85409900
 P                  1.37271500    8.84467500   11.13266300
 P                  2.20232100    6.27155600   13.51844500
 C                  0.89366400   10.25111400   12.25430200
 C                 -0.32028500    8.16982600   10.75440800
 C                  1.64237000    9.81235900    9.56509700
 C                  2.55471800    6.82320300   15.26175000
 C                  0.36359500    6.01879000   13.68224400
 C                  2.73487100    4.49313900   13.67924800
 H                  0.06919600   10.85075300   11.84660400
 H                  1.76215600   10.90192100   12.40339800
 H                 -0.99638400    8.94063300   10.36095200
 H                 -0.76101600    7.74569400   11.66173000
 H                  1.69654200    9.12553800    8.71509500
 H                  2.59494300   10.35007200    9.62310200
 H                  2.17994800    7.84212700   15.40599100
 H                  3.63677800    6.83117300   15.43343700
 H                 -0.12463500    6.98511600   13.85086800
 H                  0.11165200    5.34883700   14.51507000
 H                  2.35690800    3.92165300   12.82559900
 H                  2.36069900    4.03111600   14.60259900
 P                  4.57490600    8.84467500   12.57553600
 P                  3.74530100    6.27155500   10.18975400
 C                  5.05395800   10.25111300   11.45389700
 C                  6.26790600    8.16982500   12.95379100
 C                  4.30525200    9.81235900   14.14310200
 C                  3.39290300    6.82320300    8.44644900
 C                  5.58402600    6.01879000   10.02595500
 C                  3.21275000    4.49313900   10.02895100
 H                  5.87842600   10.85075200   11.86159500
 H                  4.18546600   10.90192100   11.30480100
 H                  6.94400500    8.94063200   13.34724800
 H                  6.70863700    7.74569400   12.04646900
 H                  4.25107900    9.12553800   14.99310400
 H                  3.35267900   10.35007200   14.08509700
 H                  3.76767300    7.84212700    8.30220800
 H                  2.31084300    6.83117300    8.27476200
 H                  6.07225600    6.98511600    9.85733000
 H                  5.83596900    5.34883700    9.19312900
 H                  3.59071400    3.92165300   10.88260000
 H                  3.58692200    4.03111600    9.10560000
 H                  0.59726200    9.85542400   13.23208300
 H                 -0.23262500    7.36424900   10.01614700
 H                  0.83498600   10.53369400    9.38176000
 H                  3.86048500    6.16419300    7.70282700
 H                  5.97907600    5.59522600   10.95569700
 H                  2.11850700    4.43465200   10.03648300
 H                  3.82911400    4.43465200   13.67171600
 H                 -0.03145400    5.59522600   12.75250200
 H                  2.08713600    6.16419300   16.00537200
 H                  5.11263600   10.53369400   14.32643800
 H                  5.35036000    9.85542400   10.47611600
 H                  6.18024600    7.36424900   13.69205200

 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 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

