%nprocshared=12
%Mem=22GB
%Chk=trans-NiIPhITMe2
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full 

trans-NiIPh(ITMe)2 big basis

0 1
 C                 -0.68062600    2.17743200    1.01007800
 C                  0.23306100    2.12539300   -0.00233800
 C                 -0.09879500    4.32203400    0.50533600
 N                 -0.86463900    3.53299300    1.29934400
 N                  0.57272800    3.45120900   -0.28901100
 C                 -1.77554500    4.03754200    2.31518200
 H                 -1.61897200    5.11280100    2.40846700
 H                 -2.81443100    3.84114400    2.03172600
 H                 -1.56951100    3.56293500    3.27877800
 C                  1.52166100    3.85116200   -1.31659600
 H                  1.12723100    3.62902600   -2.31299600
 H                  1.68965700    4.92472800   -1.22393600
 H                  2.47173800    3.32735200   -1.17756300
 C                  0.84108400    0.97229800   -0.72580500
 H                  0.65552000    1.02897500   -1.80600100
 H                  1.92844500    0.93293600   -0.58110300
 H                  0.42116700    0.03074500   -0.36172000
 C                 -1.39923900    1.10085400    1.74977800
 H                 -1.13320000    0.11982300    1.34710400
 H                 -1.14630500    1.10570800    2.81787300
 H                 -2.48798000    1.21397300    1.67101500
 C                 -0.13573100    8.17227700    0.25758200
 N                  0.62027400    8.95265800   -0.55434500
 N                 -0.99756900    9.03677900    0.84934000
 C                  0.23996800   10.29592900   -0.47881400
 C                  1.68859600    8.45104200   -1.40518700
 C                 -0.79012800   10.34946500    0.41479800
 C                 -2.01007800    8.64489900    1.81740800
 C                  0.91693200   11.36179200   -1.27173500
 H                  1.84720300    7.39788800   -1.16984600
 H                  1.41935900    8.55292100   -2.46129500
 H                  2.61427700    9.00140900   -1.21414000
 C                 -1.59802000   11.49426500    0.92392700
 H                 -3.01334200    8.82600600    1.41961300
 H                 -1.88823400    7.58124600    2.02362500
 H                 -1.88239200    9.20587300    2.74783800
 H                  0.43188500   12.32716500   -1.10332600
 H                  1.97433800   11.46383400   -0.99545900
 H                  0.87891400   11.14937100   -2.34766700
 H                 -2.66830800   11.35414900    0.72599400
 H                 -1.47862300   11.62299200    2.00743500
 H                 -1.28596700   12.42416200    0.44084200
 Ni                -0.06464800    6.25026100    0.43879000
 I                  1.85157100    6.38336900    2.39221100
 C                 -1.39128900    6.14623100   -0.91755100
 C                 -1.04891800    6.14741300   -2.28366600
 C                 -2.76127100    6.05997000   -0.60259200
 C                 -2.02245800    6.06129600   -3.28579100
 H                 -0.00324700    6.21816700   -2.57492600
 C                 -3.74103700    5.97739100   -1.59892900
 H                 -3.07307500    6.05472400    0.43966600
 C                 -3.37660900    5.97599100   -2.94867300
 H                 -1.72198500    6.06270100   -4.33229000
 H                 -4.79138300    5.91290100   -1.31954700
 H                 -4.13535100    5.91058800   -3.72488800

  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
****
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
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








