%nprocshared=12
%Mem=20GB
%Chk=NiIPhen2_e2_PhCl_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IPhen)2(e2-PhCl) bb

0 1
 C                  2.08098000    1.24270600    0.51832100
 C                  2.92278400    1.50804300   -0.50514600
 C                  2.05221000   -0.58775800   -0.86844100
 N                  1.54822900   -0.02827700    0.28656200
 N                  2.88777700    0.39270900   -1.34112500
 Ni                 1.82509800   -2.36449000   -1.56700400
 C                  3.51957700   -3.34776700   -1.23626300
 N                  4.22792000   -3.54760900   -0.07406000
 N                  4.20342500   -4.13824400   -2.13344900
 C                  5.28162000   -4.44486400   -0.24040300
 C                  5.26952800   -4.81243400   -1.54036700
 H                  5.94054300   -4.70706300    0.57265700
 H                  5.92716200   -5.45373400   -2.10578000
 H                  1.83174800    1.82091800    1.39349000
 H                  3.52729400    2.37331400   -0.72902700
 C                  3.92904200   -4.24591100   -3.53046400
 C                  3.91438600   -5.50739000   -4.13399900
 C                  3.73616800   -3.09044800   -4.28677000
 C                  3.71317600   -5.60556600   -5.51132500
 C                  3.52169600   -3.19981000   -5.66006700
 C                  3.51587700   -4.45324900   -6.27741500
 H                  3.69970300   -6.58462500   -5.98218000
 H                  3.36282200   -2.29854300   -6.24416900
 C                  3.97014400   -2.93457500    1.19340200
 C                  4.14500800   -1.55924800    1.35031400
 C                  3.59567200   -3.73706000    2.27448300
 C                  3.91558500   -0.97849000    2.59813800
 C                  3.37794300   -3.14996800    3.52188400
 C                  3.53175100   -1.77029200    3.68352200
 H                  4.03706900    0.09392100    2.71802800
 H                  3.07834100   -3.76911700    4.36259500
 C                  0.60601400   -0.63452700    1.17309800
 C                 -0.36298100    0.16427100    1.79002100
 C                  0.65095200   -2.00530600    1.43340800
 C                 -1.28183700   -0.41356700    2.66692400
 C                 -0.27480500   -2.57619400    2.30480300
 C                 -1.24325700   -1.78556200    2.92761800
 H                 -2.03671600    0.21168300    3.13589100
 H                 -0.23002900   -3.64422500    2.50033300
 C                  3.59129100    0.33122900   -2.58531000
 C                  4.98720900    0.28653200   -2.58871300
 C                  2.87235400    0.35634300   -3.78304200
 C                  5.66948100    0.26343400   -3.80732600
 C                  3.56171400    0.33763700   -4.99629200
 C                  4.95899700    0.29012500   -5.01047100
 H                  6.75499200    0.22125600   -3.81450700
 H                  3.00520900    0.35538700   -5.92889800
 C                  0.09191700   -2.40199700   -2.34746200
 C                  0.00328000   -1.95612100   -3.72079400
 C                  0.41826000   -3.80213100   -2.12939300
 C                  0.18086800   -2.82778200   -4.76556400
 H                 -0.22927400   -0.91091600   -3.90798600
 C                  0.50562000   -4.68781400   -3.25426200
 H                  0.19279100   -4.24987600   -1.16150200
 C                  0.40503400   -4.22014700   -4.54116900
 H                  0.14540400   -2.45202300   -5.78654700
 H                  0.63843800   -5.75239000   -3.06711100
 H                  0.50459600   -4.89345200   -5.38750500
 Cl                -1.42978200   -1.68995500   -1.34026700
 H                  5.52647500    0.26340700   -1.64622500
 H                  5.49249200    0.27050300   -5.95660800
 H                  1.78915700    0.38153700   -3.75427200
 H                  3.35395600   -4.53282300   -7.34893900
 H                 -1.96258200   -2.23343100    3.60779100
 H                 -0.42106000    1.22435800    1.56397400
 H                  1.40356700   -2.61629400    0.95335900
 H                  3.46484600   -4.80522900    2.12775300
 H                  3.35176900   -1.31320500    4.65247000
 H                  4.44887000   -0.95863800    0.50061800
 H                  4.04910300   -6.39874500   -3.52849600
 H                  3.75003500   -2.12695700   -3.79561000

  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
****
N Cl 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





