%nproc=8
%Mem=8000MB
%Chk=H_5a-I
#p SCRF(SMD,Solvent=TetraHydroFuran) UB3LYP/genecp EmpiricalDispersion=GD3 guess=(read,mix) nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

opt freq

0 1
 Ni                -0.62583000    0.66902000    0.02368500
 P                 -1.21459500    2.27719400   -1.52055600
 C                 -1.59541400    3.90919700   -0.75042900
 C                 -2.77287800    1.91895600   -2.43877600
 C                 -0.05852400    2.75157000   -2.88104000
 H                 -1.97593900    4.62646200   -1.48736700
 H                 -0.69109300    4.31914200   -0.28898500
 H                 -3.05842200    2.75133400   -3.09273100
 H                 -3.57373000    1.73183400   -1.71626900
 H                  0.12216000    1.88801300   -3.52897800
 H                  0.90012900    3.06789400   -2.45640200
 P                  0.92071400    1.77038500    1.30936900
 P                 -0.26235200   -1.26585900   -1.16032400
 C                  2.12032600    2.82469800    0.37654700
 C                  2.06860700    0.74664000    2.33593400
 C                  0.26492700    2.95787400    2.56069700
 C                 -0.16078800   -1.11491800   -2.99818900
 C                  1.30647700   -2.17209800   -0.78691700
 C                 -1.52133500   -2.59788800   -0.95439900
 H                  2.85500800    3.28431000    1.04878900
 H                  1.58525200    3.61957000   -0.15311000
 H                  2.81516600    1.37188400    2.84023000
 H                  2.58287300    0.02253400    1.69481000
 H                 -0.36872100    2.41590900    3.27036800
 H                 -0.35733100    3.70565100    2.05863600
 H                  0.65928700   -0.44046000   -3.26536700
 H                 -1.09532300   -0.69701800   -3.38561700
 H                  2.16302400   -1.51127900   -0.96005400
 H                  1.41230300   -3.06662600   -1.41297600
 H                 -1.60216400   -2.85326500    0.10709600
 H                 -1.26058900   -3.49684900   -1.52601400
 H                 -2.34527600    3.76313300    0.03365500
 H                 -2.64378500    1.01588800   -3.04443300
 H                 -0.46855800    3.56929700   -3.48536100
 H                  0.01268700   -2.09024600   -3.46882800
 H                  1.30932100   -2.47695500    0.26381400
 H                 -2.49641600   -2.22573200   -1.28606900
 H                  1.07238800    3.46179400    3.10567800
 H                  2.64622400    2.21133000   -0.36302000
 H                  1.49876700    0.19883500    3.09219700
 I                 -2.96508700    0.44484800    1.44693400
 C                 -1.47822700   -2.52553600    3.01822400
 C                 -0.23174800   -2.08815200    2.62358400
 C                 -1.72649500   -3.63587100    3.79857000
 C                  0.87411600   -2.83807600    3.05980500
 H                 -0.10690000   -1.20774200    1.99961100
 C                 -0.60705200   -4.37576700    4.22059300
 H                 -2.73196900   -3.93678500    4.08205200
 C                  0.68184100   -3.97531400    3.85215200
 H                  1.87862600   -2.52927800    2.77919000
 H                 -0.74930700   -5.26110300    4.83629900
 H                  1.54082800   -4.55158800    4.18574000

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


