%nprocshared=12
%mem=20GB
%chk=NiIXy2
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(IXy)2

0 1
 C                 -0.14880952    0.02976190    0.00000000
 C                  0.94856748    0.78827590   -0.24852000
 C                  1.55290248   -1.40492910   -0.56970400
 N                  0.23073748   -1.29651210   -0.20010400
 N                  1.97213048   -0.09350210   -0.59059500
 Ni                 2.52772648   -2.91900610   -0.97244400
 C                  3.51267648   -4.42182210   -1.38912200
 N                  4.84415448   -4.67338710   -1.13938300
 N                  3.09877748   -5.57349210   -2.01919000
 C                  5.23253548   -5.93172710   -1.59594100
 C                  4.13205448   -6.49889010   -2.15185800
 H                  6.24153948   -6.29745310   -1.48104800
 H                  3.98515348   -7.45892010   -2.62294500
 H                 -1.15041452    0.30156890    0.29666100
 H                  1.09963848    1.85651290   -0.21526100
 C                  1.74941148   -5.77749810   -2.46392500
 C                  0.84533748   -6.42982610   -1.61399300
 C                  1.37042348   -5.30303110   -3.73072800
 C                 -0.45930452   -6.63719110   -2.07625300
 C                  0.05343648   -5.51839210   -4.14471600
 C                 -0.87224352   -6.19031510   -3.33508400
 H                 -1.17337352   -7.13786510   -1.42689500
 H                 -0.26001552   -5.14885310   -5.11924000
 C                  5.70910548   -3.73504210   -0.48171600
 C                  6.56673848   -2.93932410   -1.25621200
 C                  5.66086148   -3.62863510    0.91883800
 C                  7.40897448   -2.04072910   -0.59227000
 C                  6.51125248   -2.70786610    1.53741300
 C                  7.39597448   -1.91085510    0.79974700
 H                  8.07176148   -1.41059310   -1.18070500
 H                  6.47753948   -2.60561410    2.62037100
 C                 -0.64106152   -2.42880510   -0.05830400
 C                 -1.46914052   -2.79090810   -1.13031200
 C                 -0.62683452   -3.15035910    1.14754500
 C                 -2.32650752   -3.88370710   -0.95817200
 C                 -1.48953252   -4.24272710    1.26891300
 C                 -2.35217252   -4.61871810    0.23068100
 H                 -2.97159752   -4.17885710   -1.78205400
 H                 -1.48523752   -4.81842810    2.19256200
 C                  3.30557948    0.29742890   -0.95189500
 C                  4.23273248    0.58108890    0.06201300
 C                  3.64787248    0.37038990   -2.31264400
 C                  5.51914548    0.98009390   -0.31591600
 C                  4.95047848    0.75649990   -2.64245200
 C                  5.89624548    1.07358890   -1.65960700
 H                  6.25074148    1.19471190    0.45957200
 H                  5.23507548    0.80450690   -3.69167300
 C                  2.35019248   -4.53749610   -4.58194900
 H                  2.65689448   -3.62094110   -4.06119200
 H                  3.26297148   -5.11486310   -4.77338100
 H                  1.90781848   -4.26171510   -5.54432300
 C                  1.25857548   -6.83295610   -0.22187200
 H                  2.11565148   -7.51744910   -0.22928900
 H                  1.56039548   -5.94579410    0.34895400
 H                  0.43430848   -7.31972310    0.30841600
 C                  4.67351248   -4.44044710    1.71652600
 H                  4.73755848   -5.50961810    1.48095100
 H                  4.83186348   -4.31153310    2.79189500
 H                  3.65162448   -4.12127510    1.46891900
 C                  6.53121348   -3.00582210   -2.76199300
 H                  6.74387448   -4.01410710   -3.13671300
 H                  5.53431748   -2.73094610   -3.12793900
 H                  7.25847648   -2.31598910   -3.20150400
 C                  3.87228848    0.38836890    1.51304800
 H                  2.99394748    0.97661390    1.80395000
 H                  3.63150748   -0.66490010    1.70405700
 H                  4.70551548    0.67026190    2.16442200
 C                  2.65177348   -0.01698210   -3.37447100
 H                  1.70500348    0.52517190   -3.26314400
 H                  3.04592048    0.17500890   -4.37738100
 H                  2.41768848   -1.08689510   -3.28565000
 C                 -1.38680352   -2.06459410   -2.44842300
 H                 -1.55663752   -0.98696910   -2.33813200
 H                 -0.38693152   -2.18891510   -2.88287500
 H                 -2.11994052   -2.45660410   -3.16026300
 C                  0.34202948   -2.78563110    2.24220000
 H                  0.25711748   -1.73056610    2.52921900
 H                  0.18422248   -3.40130510    3.13326100
 H                  1.37039648   -2.93644910    1.88685800
 H                  8.04254164   -1.21683091    1.29490490
 H                 -1.87628642   -6.33991463   -3.67334105
 H                 -3.00215007   -5.46067751    0.34701471
 H                  6.88462614    1.37856670   -1.93345407

 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
6-31G*
****

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













