%nprocshared=24
%Mem=100GB
%Chk=NiITMe2_eta2_PhCl_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

Ni(ITMe)2(eta2-PhCl)

0 1
 C                 -1.33532000    1.05796900   -0.39549400
 C                 -0.03670600    0.64411200   -0.43849900
 C                 -0.09109700    2.59570000    0.75699400
 N                 -1.34041700    2.24645800    0.34171900
 N                  0.69976300    1.59635600    0.27505400
 C                 -2.53423700    3.03010800    0.61597000
 H                 -3.32361500    2.39016600    1.02022700
 H                 -2.27843800    3.78872000    1.35508100
 H                 -2.89841000    3.51724000   -0.29535800
 C                  2.13559900    1.51222800    0.49150000
 H                  2.67696500    1.60362300   -0.45587000
 H                  2.42816400    2.32283100    1.15812500
 H                  2.39431500    0.55673300    0.95836800
 C                  0.59914200   -0.54769400   -1.07045700
 H                  1.37718400   -0.25814700   -1.78866100
 H                  1.07037700   -1.20136400   -0.32517900
 H                 -0.14823500   -1.13883300   -1.60686400
 C                 -2.58078500    0.46062800   -0.95825000
 H                 -2.34734200   -0.44397900   -1.52660800
 H                 -3.29068100    0.18487800   -0.16759700
 H                 -3.09687700    1.15703300   -1.63154200
 C                  0.32852800    5.50455100    0.23926300
 N                  1.18627300    5.64346000   -0.80963600
 N                 -0.66143500    6.39942400   -0.03714700
 C                  0.74044200    6.59431200   -1.73226300
 C                  2.40488800    4.86348700   -0.95924000
 C                 -0.43657900    7.07726800   -1.23934100
 C                 -1.80840200    6.63716900    0.82494600
 C                  1.49988900    6.92993500   -2.97107300
 H                  2.28956900    4.10453600   -1.74087500
 H                  3.24395200    5.51657700   -1.21551900
 C                 -1.37572400    8.11074700   -1.76259200
 H                 -2.73715300    6.33720700    0.32895000
 H                 -1.67806900    6.04897600    1.73378400
 H                 -1.87204500    7.69718600    1.08964100
 H                  0.95853500    7.67782500   -3.55724900
 H                  2.49207800    7.33928500   -2.74092500
 H                  1.65055500    6.04753800   -3.60611300
 H                 -2.38503000    7.70435100   -1.90731900
 H                 -1.46385000    8.96397500   -1.07763400
 H                 -1.02558600    8.49017900   -2.72664400
 Ni                 0.41882300    4.19810600    1.70523000
 C                  0.84528000    3.72212800    3.45132800
 C                  0.75261400    5.16976300    3.52149600
 C                  2.11657100    3.11940900    3.74812100
 C                  1.90290600    5.92709000    3.91474500
 H                 -0.22148400    5.64221900    3.64238800
 C                  3.21674000    3.89681900    4.03030000
 H                  2.19857700    2.03620100    3.71617000
 C                  3.11689500    5.31660200    4.13232400
 H                  1.79343700    6.99967700    4.07064700
 H                  4.18203000    3.41748200    4.18516700
 H                  3.99120200    5.89965100    4.41086400
 Cl                -0.64930100    2.70456300    4.55106600
 H                  2.61087300    4.37401800   -0.00729400

  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





