%nprocshared=32
%mem=449GB
#p opt=CalcFC freq=NoRaman B3LYP gen pseudo=read Empiricaldispersion=GD3

Ni_COD_2

1 1
29      -3.864590000     -0.475995000      0.573636452
26      -7.213643000      0.984307000     -1.397683000
15      -5.912197000     -1.322699000      0.807849000
6       -7.062683000      0.031898000      0.415659000
6       -6.748144000      1.442135000      0.547201000
6       -7.905033000      2.193532000      0.149699000
1       -7.960962000      3.271455000      0.114395000
6       -8.919019000      1.273404000     -0.224410000
1       -9.893063000      1.531469000     -0.616236000
6       -8.410143000     -0.046934000     -0.058190000
1       -8.928034000     -0.964574000     -0.296999000
6       -5.711227000      0.298602000     -2.659235226
1       -4.860305000     -0.276160000     -2.323014226
6       -5.769578000      1.722639000     -2.699092000
1       -4.973414000      2.394896000     -2.415154000
6       -7.072595000      2.103897000     -3.137818000
1       -7.440744000      3.115872000     -3.238625000
6       -7.822450000      0.910492000     -3.370962000
1       -8.858985000      0.861502000     -3.675509000
6       -6.982383000     -0.204302000     -3.070260000
1       -7.274496226     -1.246361000     -3.100650226
8       -5.554209000      3.378198000      1.198987000
6       -5.477301000      2.059587000      0.904423000
7       -4.303262000      1.523956000      0.938904226
6       -3.331827000      2.571142000      1.301014000
6       -4.196818000      3.896558000      1.238108000
1       -4.096851000      4.459193000      2.169363000
1       -3.018414000      2.405478226      2.338846000
6       -6.393925000     -1.833051000      2.503376000
6       -7.474089774     -1.283809000      3.199717000
1       -8.117981774     -0.549065774      2.719184000
6       -7.731387000     -1.667120000      4.519598000
1       -8.567934774     -1.229814774      5.053305000
6       -6.907102000     -2.599953000      5.150063000
1       -7.101914000     -2.890764000      6.178108000
6       -5.825693000     -3.158772226      4.459247000
1       -5.174590226     -3.875142452      4.950891000
6       -5.567632000     -2.774691226      3.145941000
1       -4.710842226     -3.184516452      2.618303774
6       -6.479835000     -2.694858000     -0.268218000
6       -5.698716000     -3.011700226     -1.391021000
1       -4.777369000     -2.464112226     -1.568990226
6       -6.112468226     -4.007623000     -2.274342000
1       -5.504780226     -4.248118226     -3.143405000
6       -7.295611226     -4.710773000     -2.034812000
1       -7.612238226     -5.491829000     -2.719742000
6       -8.059802000     -4.420823000     -0.903689000
1       -8.971031000     -4.978479000     -0.708086000
6       -7.655039000     -3.419761000     -0.020047000
1       -8.243947000     -3.207746000      0.868078000
6       -2.111981000      2.571728000      0.413966000
6       -0.900262000      3.069481774      0.897034000
6       -2.202807000      2.172651226     -0.921375000
6        0.195799000      3.205674548      0.045290000
6       -1.107616000      2.295371000     -1.771975000
6        0.088527000      2.822852548     -1.293502000
1       -0.811791774      3.361918774      1.940507000
1       -3.128189226      1.739959452     -1.285020000
1        1.132114226      3.609634322      0.420100000
1       -1.190218000      1.978910000     -2.803440000
1        0.940252226      2.928045322     -1.956367774
6       -3.956588000      4.801656000      0.050779000
6       -2.857364000      5.668636000      0.060858000
6       -4.785641000      4.765224000     -1.074664000
6       -2.571082000      6.459799000     -1.050030000
6       -4.501204000      5.560968000     -2.186374000
6       -3.389773000      6.404135000     -2.180789000
1       -2.211055000      5.709904000      0.932822000
1       -5.659007000      4.123696000     -1.077265000
1       -1.710591000      7.121916000     -1.031839000
1       -5.152521000      5.522637000     -3.054949000
1       -3.167952000      7.021857000     -3.045822000
1        0.884503000      2.375217000     -5.418098774
6        0.946439000      0.619842000     -4.162034774
6        0.330070000      1.527227000     -5.027136774
6       -1.009427000      1.342407000     -5.382784000
1       -1.497590774      2.043912774     -6.043871000
6       -1.723785000      0.252259774     -4.874898226
1       -2.766136774      0.123701774     -5.137263226
1       -1.647649322     -2.741845452     -4.216046000
6       -1.871705774     -1.888984226     -3.566943452
1       -2.946421774     -1.700947678     -3.595047678
6       -1.101090774     -0.664286000     -4.016420000
1        0.730476226     -1.166813774     -2.987621548
6        0.237104000     -0.474088000     -3.662590774
1        1.984312000      0.765821000     -3.870430548
8       -1.490208000     -2.354368000     -2.255727000
6       -2.054009644     -1.747086322     -1.191334678
6       -0.873845644     -3.540233096      0.216533000
1       -0.519845062     -3.881571966     -0.751561774
1       -1.606469938     -4.272252514      0.603611610
1       -0.008825226     -3.531890938      0.887436260
6       -1.516564897     -2.172383932      0.093822226
7       -2.212462418     -1.627835192      1.188113000
6       -1.952669870     -2.061914644      2.391283774
1       -1.251578514     -2.881553288      2.525672774
6       -2.496419226     -1.523983774      3.632155774
6       -3.253220452     -0.341064000      3.719574000
1       -3.484575000      0.207772452      2.813279000
1       -4.295554452      1.042551774      4.983999226
6       -3.705801452      0.130525774      4.945119000
6       -3.408573226     -0.566793678      6.122887774
1       -3.765311226     -0.193336678      7.077829774
6       -2.656315226     -1.738623452      6.056556548
1       -2.423111226     -2.288997678      6.966446548
6       -2.208313226     -2.214428226      4.828431548
1       -1.621686774     -3.131146000      4.785378322
28       3.225773452     -0.910789904     -0.212679452
15       5.257173226     -1.095597000     -0.968805000
6        5.803045452     -2.934598000      1.047038774
1        4.731389452     -2.876917548      1.215549548
6        6.111468452      0.542602774     -1.060608226
6        6.277443452     -2.563598000     -3.223491452
1        7.116073678     -2.876611000     -2.605501452
6        5.287890678     -1.725505000     -2.699725226
6        6.370852678     -2.167060000      0.016119774
6        6.235204452      1.180623000     -2.323567000
1        5.970479678      0.636179000     -3.225533226
6        7.758809678     -2.203941226     -0.187180226
1        8.211951678     -1.579736452     -0.947247226
6        6.948188000      2.586214000      0.005327000
6        6.460190000      1.239588000      0.098862774
6        6.177163226     -3.037753226     -4.530371226
1        6.941319000     -3.698085226     -4.924758452
6        7.045844000      3.211803000     -1.279509000
6        6.685893226      2.471415000     -2.430569000
1        6.773869226      2.943438226     -3.407901000
6        4.196837452     -1.373555226     -3.510151000
1        3.399749452     -0.766127226     -3.088353774
6        7.993759452     -3.765520000      1.644208000
1        8.622830226     -4.377272000      2.283488226
6        6.609590226     -3.731030000      1.859145000
1        6.166849226     -4.309293774      2.660829000
6        8.561373452     -3.005936226      0.622454000
1        9.635722452     -3.012774226      0.474420226
6        7.501808000      4.553726000     -1.371862000
1        7.568097000      5.019042226     -2.353938000
6        7.766441000      4.642176000      1.028162000
1        8.047546000      5.201151000      1.915696000
6        4.102193226     -1.833351226     -4.820912000
1        3.246879226     -1.554956226     -5.429225000
6        7.856311000      5.256763000     -0.243683000
1        8.207229000      6.281066000     -0.320035774
6        7.318071774      3.344928000      1.150370000
1        7.246700774      2.891027000      2.131377000
6        5.092165000     -2.671787226     -5.335268226
1        5.019684000     -3.047502226     -6.351417226
15       3.542621548      0.733784322      1.246358322
6        3.429147000      2.652656000     -0.749709000
1        3.168088226      1.796891774     -1.369842000
6        5.155798774      0.446944000      2.131245774
6        1.632395000      1.870643000      3.083918000
1        1.929414226      2.857067000      2.743909000
6        2.261743774      0.730590000      2.566069548
6        3.659070774      2.449242774      0.617801000
6        5.139307774     -0.135993000      3.427889774
1        4.198735774     -0.249292000      3.952845774
6        4.025516774      3.540049774      1.420228000
1        4.254783774      3.384704548      2.471005000
6        7.593466774      0.203212000      2.097368000
6        6.370489774      0.615649000      1.467660000
6        0.602465226      1.744166000      4.020841226
1        0.113841226      2.642182226      4.404994452
6        7.549461774     -0.417015000      3.387455000
6        6.297755774     -0.563255000      4.033648000
1        6.264007774     -1.013860000      5.022016000
6        1.833839548     -0.536586000      3.010928548
1        2.288934322     -1.429746000      2.588474322
6        3.896022000      5.009867000     -0.499635000
1        3.999681226      6.000116000     -0.928395774
6        3.548674000      3.924477000     -1.306748000
1        3.382131226      4.067107000     -2.369333000
6        4.134875000      4.814385774      0.863637000
1        4.427974000      5.652919774      1.492215226
6        8.755058774     -0.862957000      3.991970000
1        8.702785774     -1.336646000      4.968526000
6       10.016335774     -0.068555000      2.091040000
1       10.974091774      0.066808000      1.597430000
6        0.822568000     -0.656755000      3.959066000
1        0.503643226     -1.637826000      4.297904452
6        9.965108774     -0.693626000      3.359916000
1       10.881753774     -1.033774000      3.832068000
6        8.864047774      0.364529000      1.475272000
1        8.920039774      0.831827000      0.499665000
6        0.192855226      0.485909000      4.461255226
1       -0.619684548      0.389261226      5.177731678
1        0.131496480     -0.683135452      1.015329356
6        0.181891603     -0.914050555     -0.059232096
1       -0.240910493     -0.152310329     -0.706789322
6        1.361747678     -1.568662514     -0.482629836
6        2.275270870     -2.334883644     -0.989341322
6        2.444872870     -3.577765870     -1.737235322
6        1.456517322     -4.016171322     -2.643969774
6        1.642911774     -5.170596096     -3.394838774
1        0.870478000     -5.493203322     -4.093831226
6        2.813058774     -5.923660096     -3.259192548
1        2.955508000     -6.825202096     -3.848800548
1        4.710421548     -6.077850418     -2.246222096
6        3.793964322     -5.507481870     -2.359869322
6        3.612867870     -4.346728870     -1.609259322
1        4.381622644     -4.022975644     -0.916616096
1        0.546340322     -3.435457322     -2.747061226
8       -2.923038774     -0.866427678     -1.353482000

-H P N O C 0
6-31g(d,p)
****
-Cu 0
SDD
F 1 1.0
3.525 1.0
****
-Fe 0
SDD
F 1 1.0
2.462 1.0
****
-Ni 0
SDD
F 1 1.0
3.130 1.0
****

Cu Ni Fe 0
SDD






