%nprocshared=12
%Mem=20GB
%Chk=NiIPhen2_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IPhen)2

0 1
 C                  1.22923200    0.94981800   -0.09760000
 C                  2.35574400    1.69147000   -0.19552300
 C                  2.95024600   -0.49810600   -0.60085200
 N                  1.59511600   -0.37348200   -0.33966200
 N                  3.39228200    0.81188000   -0.50533300
 Ni                 3.92845900   -2.03283300   -0.98939300
 C                  4.90984000   -3.56543200   -1.37539400
 N                  6.26986400   -3.78173400   -1.22359700
 N                  4.47226500   -4.77840600   -1.88347400
 C                  6.64388000   -5.06348400   -1.62411300
 C                  5.51687200   -5.68996800   -2.03194500
 H                  7.66312900   -5.41153300   -1.56197500
 H                  5.36461100   -6.68104000   -2.42993300
 H                  0.21591500    1.23305600    0.14086700
 H                  2.51183200    2.75431200   -0.09649600
 C                  3.11656200   -5.07929200   -2.20400800
 C                  2.58728300   -6.32800400   -1.85988400
 C                  2.32038900   -4.13419300   -2.86299600
 C                  1.26149500   -6.63061800   -2.17897500
 C                  0.99424000   -4.44184800   -3.16525500
 C                  0.46017800   -5.68883100   -2.82856800
 H                  0.85487700   -7.60038900   -1.90503500
 H                  0.37675900   -3.69981800   -3.66331600
 C                  7.19083500   -2.81384900   -0.72762500
 C                  8.42994300   -2.65514000   -1.35720300
 C                  6.85851400   -2.02967100    0.38404500
 C                  9.33831000   -1.71208900   -0.87046600
 C                  7.76677400   -1.08092100    0.85292500
 C                  9.00864500   -0.91975900    0.23168200
 H                 10.29757800   -1.58959000   -1.36610300
 H                  7.49893500   -0.46435200    1.70622300
 C                  0.66878200   -1.45669300   -0.33407500
 C                 -0.58413900   -1.29423900   -0.93533700
 C                  1.00800900   -2.67281600    0.27170400
 C                 -1.49955500   -2.34927100   -0.92421000
 C                  0.09084700   -3.72349000    0.26732000
 C                 -1.16456000   -3.56693200   -0.32722000
 H                 -2.46950900   -2.21930700   -1.39656700
 H                  0.36378700   -4.66925500    0.72659500
 C                  4.74318600    1.22657900   -0.69374800
 C                  5.29887000    2.17826700    0.16817900
 C                  5.50787400    0.68824900   -1.73632800
 C                  6.61923800    2.59439900   -0.01798000
 C                  6.82938100    1.10034200   -1.90495300
 C                  7.38915100    2.05529000   -1.05126100
 H                  7.04684000    3.33079400    0.65703900
 H                  7.42237800    0.66915400   -2.70629300
 H                  4.70834600    2.57540300    0.98845700
 H                  5.06357500   -0.04973200   -2.39564200
 H                  8.41977600    2.37127300   -1.18694800
 H                  1.98371500   -2.78309500    0.73266300
 H                 -0.83273700   -0.35670600   -1.42382300
 H                 -1.87391600   -4.38992500   -0.32958100
 H                 -0.57427200   -5.92156200   -3.06555000
 H                  3.20227900   -7.04949600   -1.33012800
 H                  2.74442700   -3.16993000   -3.12278900
 H                  9.71125900   -0.17793000    0.60108800
 H                  5.89483000   -2.16717300    0.86269500
 H                  8.67238200   -3.25130100   -2.23205500

  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 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





