%nprocshared=12
%mem=20GB
%chk=NiIXy2_e2PhCl
#p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(eta2-PhCl)(IXy)2

0 1
 C                  1.13537115    1.41921395    0.00000000
 C                  2.13517815    1.70305995   -0.85604600
 C                  1.87809815   -0.59993805   -0.85863700
 N                  0.97151115    0.03444295   -0.01602600
 N                  2.57921315    0.48321995   -1.36432100
 Ni                 2.07457115   -2.50504905   -1.41538500
 C                  3.75828215   -3.64755705   -1.28411600
 N                  4.49433115   -3.95197105   -0.15293500
 N                  4.20554215   -4.62337105   -2.16684100
 C                  5.32837515   -5.05673405   -0.32828400
 C                  5.15083615   -5.47345405   -1.59813900
 H                  5.96783215   -5.41672705    0.46270100
 H                  5.59837715   -6.28025005   -2.15760700
 H                  0.51833315    2.05527295    0.61487200
 H                  2.57647315    2.63982095   -1.15784700
 C                  3.90542015   -4.73790305   -3.56478800
 C                  3.25378815   -5.88337605   -4.04670000
 C                  4.38786315   -3.74273605   -4.43435200
 C                  3.02439415   -5.97683705   -5.42725300
 C                  4.11903615   -3.87067205   -5.79833400
 C                  3.42889215   -4.97650605   -6.31447500
 H                  2.50332515   -6.85156005   -5.81048600
 H                  4.47605715   -3.10015305   -6.47868300
 C                  4.66510215   -3.15485605    1.03064700
 C                  5.61887815   -2.12383705    0.99032200
 C                  4.03683915   -3.53896505    2.22229700
 C                  5.86574015   -1.41061905    2.16723500
 C                  4.33420615   -2.81327605    3.38186600
 C                  5.22592315   -1.73562705    3.37052500
 H                  6.59303415   -0.60177205    2.15026400
 H                  3.84881815   -3.09355505    4.31398000
 C                 -0.12894385   -0.52067705    0.72738500
 C                 -1.43872985   -0.18984605    0.33604000
 C                  0.12099115   -1.25384405    1.89493800
 C                 -2.49922685   -0.65364205    1.12476700
 C                 -0.96698285   -1.69085105    2.65403800
 C                 -2.28576285   -1.40906405    2.28222200
 H                 -3.51734285   -0.41727205    0.82240400
 H                 -0.77777385   -2.26815805    3.55681700
 C                  3.59936915    0.49191995   -2.37551400
 C                  4.90803315    0.84793995   -2.01065800
 C                  3.22228515    0.34221095   -3.72160000
 C                  5.86426215    0.96803395   -3.02697200
 C                  4.20616915    0.49407095   -4.70204500
 C                  5.53406915    0.79269095   -4.37460300
 H                  6.88631815    1.22510895   -2.75665400
 H                  3.92782015    0.37465295   -5.74692200
 C                  5.22615315   -2.60670705   -3.91049100
 H                  4.64005815   -1.93764105   -3.27723600
 H                  6.05436815   -2.98515205   -3.29925700
 H                  5.64549215   -2.02300305   -4.73256400
 C                  2.80916915   -7.00961405   -3.14251700
 H                  3.56000015   -7.81063205   -3.11652000
 H                  2.65086715   -6.68197805   -2.11176900
 H                  1.87609215   -7.45060905   -3.50881900
 C                  3.06663615   -4.69189905    2.24524100
 H                  3.54418015   -5.62529805    1.92270900
 H                  2.66445115   -4.84670705    3.25122300
 H                  2.22848815   -4.51043005    1.56336800
 C                  6.40087615   -1.85793805   -0.27135000
 H                  6.94989215   -2.75586205   -0.58175000
 H                  5.74394115   -1.58335705   -1.10102200
 H                  7.12646715   -1.05455105   -0.12241300
 C                  5.26406815    1.16778695   -0.57929400
 H                  4.90096415    2.16554995   -0.30138900
 H                  4.81860815    0.45827595    0.12309600
 H                  6.34830415    1.16437395   -0.43775000
 C                  1.79180915    0.05652195   -4.08754900
 H                  1.11938015    0.83185995   -3.69816300
 H                  1.66543615    0.00444095   -5.17340900
 H                  1.46522015   -0.89233205   -3.65657600
 C                 -1.72313085    0.63858795   -0.89501100
 H                 -1.03816685    0.39338895   -1.71116700
 H                 -2.74611085    0.46607895   -1.24490900
 H                 -1.62158085    1.71197295   -0.69125300
 C                  1.53035015   -1.55152705    2.31019500
 H                  2.09525115   -0.63209105    2.51101400
 H                  1.55524215   -2.17114905    3.20970100
 H                  2.06027215   -2.07381405    1.51140900
 C                  0.19443215   -3.19249205   -1.52240000
 C                 -0.94129385   -2.44160305   -1.97830700
 C                  1.02515515   -3.89466705   -2.47643900
 C                 -1.09919185   -2.17161405   -3.31482500
 H                 -1.65683485   -2.08684805   -1.24801100
 C                  0.79946515   -3.58412005   -3.86334900
 H                  1.42326915   -4.87318005   -2.23526100
 C                 -0.19818185   -2.72926605   -4.26991100
 H                 -1.92670485   -1.54850905   -3.64624600
 H                  1.40539315   -4.08740905   -4.60770000
 H                 -0.33668685   -2.51835105   -5.32792600
 Cl                -0.10534785   -4.09217405    0.06159800
 H                  5.41135017   -1.16819228    4.25851971
 H                  3.21297063   -5.04196269   -7.36041636
 H                  6.28192451    0.85990247   -5.13689886
 H                 -3.10723898   -1.78213706    2.85745543

 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
****
Cl 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













