%nprocshared=24
%Mem=100GB
%Chk=NiIXy2_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(IXy)2

0 1
 C                 -0.06094700    0.00495200    0.32707000
 C                  0.98997800    0.75865600   -0.08074400
 C                  1.54175100   -1.43984900   -0.46562600
 N                  0.28626100   -1.32486600    0.08884700
 N                  1.95464700   -0.12839200   -0.55471200
 Ni                 2.47995900   -2.93269000   -1.01838800
 C                  3.48764600   -4.39008200   -1.54027100
 N                  4.79442500   -4.65683900   -1.19624100
 N                  3.14353300   -5.48948500   -2.29507700
 C                  5.23458200   -5.87503300   -1.71080100
 C                  4.19478800   -6.39919300   -2.40567100
 H                  6.23171800   -6.24688100   -1.53085400
 H                  4.09783200   -7.32191800   -2.95693800
 H                 -1.01290400    0.28134800    0.75396700
 H                  1.14254700    1.82716400   -0.08469400
 C                  1.84995900   -5.66639100   -2.89061700
 C                  0.78086600   -6.08921900   -2.08196500
 C                  1.70283000   -5.41906400   -4.26641100
 C                 -0.46402100   -6.28060200   -2.69418600
 C                  0.44071300   -5.61998000   -4.83814500
 C                 -0.63407400   -6.05219800   -4.05995500
 H                 -1.30406200   -6.60854900   -2.08844500
 H                  0.30356300   -5.43068000   -5.89990300
 C                  5.59184300   -3.77407300   -0.39210900
 C                  6.50957200   -2.92405700   -1.03045100
 C                  5.42590000   -3.79296900    1.00358500
 C                  7.29528500   -2.08799600   -0.22797600
 C                  6.22549400   -2.93560200    1.76888000
 C                  7.15794500   -2.09450800    1.16017400
 H                  8.00803200   -1.41786800   -0.70112500
 H                  6.11130800   -2.92955700    2.85001200
 C                 -0.55219200   -2.45006100    0.39001400
 C                 -1.24340000   -3.08402700   -0.65697800
 C                 -0.65771300   -2.87232100    1.72678100
 C                 -2.07699400   -4.16098400   -0.33093000
 C                 -1.49972400   -3.95472600    2.00877700
 C                 -2.20904900   -4.59148800    0.98945200
 H                 -2.62030000   -4.66506100   -1.12520800
 H                 -1.59271300   -4.29974600    3.03555200
 C                  3.23660400    0.25724000   -1.07460800
 C                  4.26708300    0.56129100   -0.16985900
 C                  3.41544600    0.31124300   -2.46768900
 C                  5.50487600    0.95190000   -0.69423500
 C                  4.67107600    0.69845700   -2.95101700
 C                  5.70648800    1.02140100   -2.07288500
 H                  6.31843400    1.18533300   -0.01268300
 H                  4.83447700    0.74169000   -4.02497500
 C                  2.86452700   -4.91916500   -5.08791500
 H                  3.26704300   -3.99012200   -4.66538600
 H                  3.68971700   -5.64101000   -5.11135400
 H                  2.55760800   -4.72218400   -6.11974000
 C                  0.96189300   -6.27958100   -0.59886600
 H                  1.82003300   -6.92435300   -0.37418700
 H                  1.15989600   -5.30893700   -0.12480700
 H                  0.06791900   -6.71526400   -0.14364700
 C                  4.37664400   -4.66551600    1.64110200
 H                  4.45337800   -5.70786800    1.30954100
 H                  4.45154800   -4.64143800    2.73288000
 H                  3.37811800   -4.31210100    1.34718100
 C                  6.60161000   -2.87676500   -2.53478200
 H                  6.85031600   -3.85483600   -2.96358900
 H                  5.63980900   -2.57224600   -2.96516000
 H                  7.36166500   -2.15891100   -2.85797500
 C                  4.05544500    0.41187700    1.31563200
 H                  3.25111900    1.06043500    1.68344000
 H                  3.77188100   -0.61972500    1.55692400
 H                  4.96863200    0.65339100    1.86783300
 C                  2.30497800   -0.09323900   -3.40179200
 H                  1.36836500    0.42965800   -3.17453400
 H                  2.57179700    0.10935100   -4.44390100
 H                  2.10474900   -1.16834500   -3.29087000
 C                 -1.04881900   -2.65088300   -2.08618200
 H                 -1.18559600   -1.56941500   -2.20500200
 H                 -0.02232000   -2.87934100   -2.40374800
 H                 -1.74513300   -3.16673600   -2.75354100
 C                  0.14155900   -2.19873300    2.81425600
 H                 -0.13387400   -1.14376900    2.93188100
 H                 -0.01043100   -2.69790100    3.77628800
 H                  1.21283600   -2.22282500    2.57960600
 H                  7.77338600   -1.43681300    1.76885700
 H                 -1.60746500   -6.20672100   -4.51868100
 H                 -2.86130300   -5.42885800    1.22436900
 H                  6.67521600    1.32189900   -2.46412900

  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





