%nprocshared=8
%mem=20GB
%chk=NiP2_PPh3_2r_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP2 PPh3 built from PMePh2 struct CCDC COMGOC - then amend to staggered res

0 1
 Ni                -1.29396100    1.93989600   -0.01465100
 P                 -2.05630200    3.89533300   -0.39166100
 C                 -2.90685900    4.68036000    1.04850900
 C                 -2.92276700    6.06035900    1.30058700
 H                 -2.40181000    6.74269100    0.63516600
 C                 -3.60553500    6.56620100    2.41017600
 H                 -3.60949100    7.63690600    2.59783800
 C                 -4.27870200    5.70093400    3.27677500
 H                 -4.80640700    6.09736800    4.14033600
 C                 -4.26366600    4.32376000    3.03557600
 H                 -4.77761800    3.64491300    3.71121400
 C                 -3.57601800    3.81677800    1.93231600
 H                 -3.54156300    2.74450000    1.74904300
 C                 -0.78470300    5.13978400   -0.88779800
 C                 -1.04785300    6.24955800   -1.70535000
 H                 -2.04718800    6.41224100   -2.09864200
 C                 -0.02687200    7.14952800   -2.02181100
 H                 -0.24123400    8.00564900   -2.65643800
 C                  1.26493800    6.95041900   -1.52691400
 H                  2.05764200    7.65051300   -1.77757200
 C                  1.53733600    5.84367400   -0.71733100
 H                  2.54230200    5.67831000   -0.33770000
 C                  0.51954000    4.94131000   -0.40474100
 H                  0.72737100    4.06599400    0.20767900
 P                 -0.47832600    0.01037100    0.38061300
 C                  1.09461800   -0.35527400   -0.51672900
 C                  2.10583800   -1.19260200   -0.02196100
 H                  1.99775700   -1.66135400    0.95189900
 C                  3.25894700   -1.42675100   -0.77584300
 H                  4.03668800   -2.07642000   -0.38248100
 C                  3.41365400   -0.82803100   -2.02913600
 H                  4.31276800   -1.01033300   -2.61200500
 C                  2.41368000    0.01287200   -2.52683800
 H                  2.53273900    0.48932800   -3.49655900
 C                  1.26451500    0.25246300   -1.77215600
 H                  0.49088800    0.92178200   -2.14355500
 C                 -1.57299200   -1.41201000   -0.05621600
 C                 -2.95735100   -1.20192800    0.06102500
 H                 -3.31827600   -0.22294300    0.37062900
 C                 -3.85786300   -2.22858500   -0.22596000
 H                 -4.92633800   -2.05308900   -0.13074200
 C                 -3.38482500   -3.47489800   -0.64777600
 H                 -4.08451000   -4.27356600   -0.87978800
 C                 -2.01011300   -3.68896200   -0.77922500
 H                 -1.63877000   -4.65463100   -1.11278900
 C                 -1.10687800   -2.66398200   -0.48463500
 H                 -0.04054000   -2.84177500   -0.59080400
 C                 -0.05242300   -0.30101200    2.15104400
 C                 -0.08176900   -1.56651100    2.75636800
 C                  0.32370900    0.81441600    2.91803000
 C                  0.27180400   -1.71296900    4.10040400
 H                 -0.38169000   -2.43866600    2.18255000
 C                  0.68179500    0.66609100    4.25867400
 H                  0.32171400    1.79866900    2.45368900
 C                  0.65626500   -0.59946600    4.85234500
 H                  0.24485100   -2.69764900    4.56008100
 H                  0.97050500    1.53730500    4.84100100
 H                  0.92793100   -0.71650200    5.89823700
 C                 -3.31162200    3.99829400   -1.74319100
 C                 -3.18790800    3.07364400   -2.79387100
 C                 -4.35815000    4.93237500   -1.77651500
 C                 -4.08031700    3.09473600   -3.86658700
 H                 -2.39165800    2.33260200   -2.75441900
 C                 -5.25489300    4.94829200   -2.84821400
 H                 -4.47739400    5.64674900   -0.96685400
 C                 -5.11664300    4.03286300   -3.89504300
 H                 -3.97364100    2.37372500   -4.67299100
 H                 -6.06270100    5.67563100   -2.86345100
 H                 -5.81779200    4.04572700   -4.72549300

 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



