%nproc=20
%Mem=20000MB
%Chk=NiP3_PhI_2_ts_tol_high
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3  nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full IOp(1/8=3)

opt freq

0 1
 Ni                -1.22766800   -0.66595800    0.31022100
 P                 -0.47472200    0.44258700   -1.45468100
 P                 -0.40115100   -2.73170400    0.26434200
 P                 -3.45091400   -0.79752000    0.16192500
 C                 -0.71802400    0.67184700    1.97539500
 C                 -1.50084000   -0.12509200    2.85331200
 C                  0.68906900    0.47397000    1.95915700
 C                 -0.88127800   -1.04110400    3.71839800
 H                 -2.56354100    0.06567900    2.94323100
 C                  1.28291200   -0.44784400    2.82156700
 H                  1.30783200    1.09218600    1.32082900
 C                  0.50441700   -1.18979600    3.72128100
 H                 -1.49831700   -1.61883400    4.40218300
 H                  2.36310100   -0.57000800    2.80122800
 H                  0.97917800   -1.88261200    4.41100100
 C                 -4.37843200   -1.98627000    1.25045300
 H                 -4.18701500   -1.74348200    2.30142400
 H                 -5.46151500   -1.96581900    1.07230200
 H                 -4.01237000   -3.00380100    1.07441100
 C                 -4.51571300    0.70895000    0.37071900
 H                 -5.57470200    0.49466800    0.17592900
 H                 -4.41527000    1.09855600    1.38922100
 H                 -4.17561500    1.49190000   -0.31434900
 C                 -4.04610300   -1.37437100   -1.50097300
 H                 -3.72014300   -0.66715000   -2.27068000
 H                 -3.60295100   -2.34834000   -1.73363900
 H                 -5.13929400   -1.46184700   -1.54502900
 C                 -0.16525900   -0.60209000   -2.95954300
 H                  0.13981500    0.00089100   -3.82426500
 H                  0.62301100   -1.33242500   -2.74812300
 H                 -1.07907800   -1.14842200   -3.21718200
 C                 -1.58327900    1.72918500   -2.21069300
 H                 -2.55308800    1.28478000   -2.45789700
 H                 -1.75385600    2.53182100   -1.48716200
 H                 -1.15156000    2.15870700   -3.12399100
 C                  1.10859500    1.41180000   -1.41396100
 H                  1.93124100    0.76377600   -1.09313300
 H                  1.35249700    1.83686700   -2.39577000
 H                  1.01419100    2.23274900   -0.69533800
 C                  1.43623300   -2.94819300    0.09344800
 H                  1.93439800   -2.46371100    0.93915200
 H                  1.73335600   -4.00446900    0.05888000
 H                  1.77569000   -2.45389800   -0.82404200
 C                 -0.97329800   -3.81515600   -1.13499200
 H                 -0.80027600   -3.31943000   -2.09495000
 H                 -0.45420400   -4.78211900   -1.13931100
 H                 -2.04858900   -4.00076800   -1.04013200
 C                 -0.72683400   -3.88963700    1.67755700
 H                 -0.24516300   -3.50857800    2.58141700
 H                 -1.80498400   -3.93183600    1.86601300
 H                 -0.35507000   -4.90178600    1.47294700
 I                 -1.41225000    2.76794000    1.66203000

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        
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
P   1   1.00
      0.0308000              1.0000000
D   1   1.00
      0.2940000              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        
I     0
I-ECP     3     46
f-ul potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-ul potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-ul potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-ul potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657


