%nprocshared=20
%mem=40GB
%chk=NiP3Ph-I_PMe2Ph_r_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiPh(PMe2Ph)3 I

0 1
 Ni                -0.93316700    0.61845000   -0.00635200
 P                 -0.22208100    1.02092400   -2.19260500
 P                  1.11506900   -0.05969100    0.80551100
 P                 -2.99989100    1.40368700   -0.37598200
 C                  1.49144800    1.61233000   -2.45954500
 C                  1.78079800    2.94429200   -2.11336300
 H                  0.99525600    3.58972400   -1.72597600
 C                  3.07396000    3.44542100   -2.25396700
 H                  3.28586700    4.47609100   -1.98256000
 C                  4.09701700    2.62168400   -2.73590100
 H                  5.10676600    3.00982600   -2.83720500
 C                  3.81472900    1.30185700   -3.09310100
 H                  4.60250300    0.66018200   -3.47853500
 C                  2.51625700    0.79919600   -2.96166400
 H                  2.31275800   -0.22656100   -3.25384500
 C                 -1.10451400    2.08001100   -3.41792800
 H                 -2.15989600    1.81491800   -3.49785400
 H                 -0.63204500    1.93687000   -4.39520200
 H                 -1.02745300    3.13158700   -3.13450600
 C                 -0.34322200   -0.63801200   -2.98027400
 H                 -1.40116300   -0.92107800   -2.96527500
 H                  0.21637200   -1.38598600   -2.41389100
 H                  0.00159800   -0.62032500   -4.01913800
 C                  1.14716200   -0.62951700    2.55119800
 C                  1.45641700    0.26353800    3.58868100
 H                  1.72115700    1.29385000    3.36992700
 C                  1.41400800   -0.15529900    4.92019600
 H                  1.65607300    0.54785800    5.71276900
 C                  1.05762700   -1.46874400    5.23213400
 H                  1.01822900   -1.79257700    6.26864300
 C                  0.74916600   -2.36439700    4.20474700
 H                  0.46676900   -3.38728700    4.43845000
 C                  0.79524300   -1.94965100    2.87368300
 H                  0.53333300   -2.65521100    2.09190400
 C                  1.86088200   -1.47795700   -0.10595000
 H                  1.14105000   -2.29705100   -0.18802700
 H                  2.75963100   -1.83314900    0.40818900
 H                  2.13178600   -1.14390100   -1.11082000
 C                  2.47007900    1.19390400    0.77180600
 H                  2.10410600    2.16724100    1.10966700
 H                  2.84129300    1.29838900   -0.24767800
 H                  3.29189900    0.87031300    1.41792400
 C                 -2.92560300    3.11716200   -1.01631200
 C                 -3.84648100    3.63320000   -1.93768500
 H                 -4.64668700    3.01278400   -2.32889900
 C                 -3.71454600    4.94686000   -2.39407000
 H                 -4.42205500    5.33409000   -3.12193600
 C                 -2.67299200    5.75393500   -1.92877200
 H                 -2.57251200    6.77349900   -2.29092300
 C                 -1.75649100    5.24725500   -1.00150900
 H                 -0.94298900    5.87046400   -0.63946700
 C                 -1.87977500    3.93191500   -0.55199900
 H                 -1.14997600    3.52088600    0.14385500
 C                 -4.20131000    1.56148100    1.00890000
 H                 -4.44505300    0.57375100    1.40761400
 H                 -5.10956400    2.04289900    0.63083400
 H                 -3.77444200    2.17114000    1.80917200
 C                 -3.93471200    0.37476000   -1.57178800
 H                 -4.00956700   -0.63156400   -1.14541300
 H                 -3.41764900    0.31391800   -2.53077600
 H                 -4.94369100    0.76398300   -1.73494300
 C                 -1.73308900   -0.22470700    1.52769500
 C                 -2.26207200   -1.51159100    1.32920100
 C                 -1.81720100    0.32846600    2.81520800
 C                 -2.84055300   -2.22892000    2.38429000
 H                 -2.22579800   -1.96406100    0.33889500
 C                 -2.39034200   -0.38235700    3.87240400
 H                 -1.41541100    1.32170600    3.00190900
 C                 -2.90406000   -1.66633400    3.66151800
 H                 -3.23924500   -3.22563300    2.20631500
 H                 -2.43136800    0.06321800    4.86391100
 H                 -3.34887200   -2.22097100    4.48389400
 I                 -4.74170800    1.36343400   -5.45802900

 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(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
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





