%nprocshared=8
%mem=20GB
%chk=NiP3_PPh3_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP3 PPh3 built from PMePh2 struct CCDC COMGOC

0 1
 Ni                 9.72302200    9.91145400    3.80698600
 P                  9.17286800    8.33567900    4.96691400
 C                 10.27997700    6.85324400    4.86740700
 C                 10.52040500    5.98916200    5.94704100
 H                 10.05690100    6.17664400    6.91123100
 C                 11.35824500    4.88131700    5.79150200
 H                 11.53901600    4.22090100    6.63581900
 C                 11.96302800    4.62358500    4.55864900
 H                 12.61647000    3.76302300    4.44145500
 C                 11.73081900    5.48040000    3.47834600
 H                 12.20361500    5.28951000    2.51834800
 C                 10.89974700    6.59022700    3.63475500
 H                 10.73004800    7.27163600    2.80367600
 C                  7.49495200    7.63416900    4.61273500
 C                  6.49773300    8.52910500    4.19112600
 H                  6.75282300    9.57855900    4.05934100
 C                  5.20162400    8.08098700    3.93428700
 H                  4.43993700    8.78527700    3.60985700
 C                  4.88819000    6.72655400    4.08374700
 H                  3.88095300    6.37408500    3.87726900
 C                  5.87569200    5.82648700    4.49202900
 H                  5.63857700    4.77158100    4.60460100
 C                  7.17252900    6.27593400    4.75609500
 H                  7.92975400    5.56547400    5.07393300
 C                  9.10847500    8.68008700    6.78649000
 C                  8.16461000    8.11119900    7.65485400
 C                 10.07543400    9.55374800    7.31125700
 C                  8.19490600    8.40486400    9.02127000
 H                  7.40390300    7.43827000    7.27069200
 C                 10.11028500    9.83975800    8.67626800
 H                 10.79406500   10.01296300    6.63552100
 C                  9.16763900    9.26571500    9.53510200
 H                  7.45646400    7.95970600    9.68329900
 H                 10.86568000   10.51605800    9.06806900
 H                  9.18775600    9.49345700   10.59765400

 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(d,p)
****

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



