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

Ni_COD_2

1 1
28      -4.496236000      0.934695000      1.583164000
15      -4.670983000      1.039323000     -0.618375000
6       -7.198794000      2.177649000     -0.415946000
1       -6.913904000      2.348893000      0.619040000
6       -4.250197000     -0.668108000     -1.198058000
6       -3.854629000      2.950836000     -2.566230000
1       -4.826602000      2.835416000     -3.029171000
6       -3.492388000      2.177460000     -1.452712000
6       -6.310044000      1.511911000     -1.271633000
6       -2.882322000     -0.920678000     -1.492353000
1       -2.159114509     -0.117409491     -1.491997018
6       -6.685853000      1.269573000     -2.601853000
1       -6.019126000      0.726263000     -3.263698000
6       -4.709710000     -3.063429000     -1.423793000
6       -5.157960000     -1.728805000     -1.138469000
6       -2.979708000      3.917019000     -3.064414000
1       -3.275633000      4.517894000     -3.919124000
6       -3.326629000     -3.294651000     -1.718587000
6       -2.433790000     -2.195975000     -1.732904000
1       -1.378981000     -2.360757509     -1.922613018
6       -2.233813000      2.370980000     -0.861124000
1       -1.947410509      1.779782509      0.006330000
6       -8.807508000      2.360350000     -2.210636000
1       -9.778221000      2.683374000     -2.574251000
6       -8.442718000      2.602056000     -0.884913000
1       -9.127177000      3.112747000     -0.214329000
6       -7.929060000      1.692528000     -3.067684000
1       -8.219472000      1.480595000     -4.091487000
6       -2.878009000     -4.616895000     -1.979980000
1       -1.826364000     -4.772106000     -2.203349000
6       -5.122748000     -5.453715000     -1.669115000
1       -5.811364000     -6.293213000     -1.650580000
6       -1.371643000      3.345971000     -1.355450000
1       -0.422381000      3.518292000     -0.864264000
6       -3.755336000     -5.676092000     -1.959449000
1       -3.403859000     -6.682600000     -2.165523000
6       -5.586564000     -4.185371000     -1.403604000
1       -6.634213000     -4.035471000     -1.172876000
6       -1.747191000      4.129000000     -2.447056000
1       -1.084093000      4.905896000     -2.814568000
15      -5.674749000     -0.933599000      1.839977000
6       -3.342103000     -2.435942000      1.949871000
1       -2.847042509     -1.472137000      1.929711509
6       -6.966137000     -1.220236000      0.546355000
6       -6.829481000     -1.851957000      4.289925000
1       -6.396682000     -2.824266000      4.083186000
6       -6.639615000     -0.789019000      3.398436000
6       -4.740252000     -2.497710000      1.916145000
6       -8.337477000     -1.033699000      0.871796000
1       -8.624298000     -0.819758000      1.893629000
6       -5.382139000     -3.745715000      1.874719000
1       -6.464402000     -3.801924000      1.803488000
6       -7.600206000     -1.618080000     -1.782189000
6       -6.595023000     -1.519748000     -0.764879000
6       -7.567001000     -1.660454000      5.461444000
1       -7.704667000     -2.489697000      6.148792000
6       -8.972633000     -1.389593000     -1.442703000
6       -9.308951000     -1.114046000     -0.094870000
1      -10.351938000     -0.959196000      0.167506000
6       -7.190068000      0.469030000      3.702975000
1       -7.022274000      1.305548000      3.028360000
6       -3.229856000     -4.850066000      1.922217000
1       -2.645039000     -5.764834000      1.910815000
6       -2.589608000     -3.610705000      1.954454000
1       -1.506979000     -3.542129509      1.966129000
6       -4.625730000     -4.916107000      1.884699000
1       -5.124286000     -5.879192000      1.838851000
6       -9.960499000     -1.427628000     -2.462377000
1      -10.997140000     -1.249532000     -2.189918000
6       -8.259100000     -1.913118000     -4.109783000
1       -7.992174000     -2.115932000     -5.142612000
6       -7.932147000      0.654274000      4.867504000
1       -8.352403000      1.630179000      5.091032000
6       -9.613982000     -1.679941000     -3.769675000
1      -10.376057000     -1.704667000     -4.542651000
6       -7.279309000     -1.886156000     -3.143306000
1       -6.246012000     -2.062674000     -3.417538000
6       -8.122227000     -0.413447000      5.749925000
1       -8.694119000     -0.269864000      6.661565000
1       -4.535864000      0.633539000      4.310114000
6       -3.769775000      0.791234000      3.556359000
1       -2.898951000      0.141022000      3.598442509
6       -3.612764000      2.034024000      2.988932000
6       -3.733400000      2.813650000      2.001029000
6       -3.420012000      4.092090000      1.407141000
6       -2.202782000      4.723361000      1.728218000
6       -1.856473000      5.928528000      1.124957000
1       -0.903254000      6.391460000      1.360509000
6       -2.719406000      6.521452000      0.199372000
1       -2.445925000      7.458443000     -0.276986000
1       -4.602087000      6.360129000     -0.841306000
6       -3.932907000      5.905373000     -0.117521000
6       -4.283011000      4.697141000      0.479616000
1       -5.212222000      4.203355000      0.215429000
1       -1.524963000      4.249169000      2.428805000
29       4.133665000     -1.055416000     -0.191831000
26       7.877654000      1.444414000      0.335687000
15       6.266803000     -1.533544000     -0.602020000
6        7.153200000      0.020649000     -0.971624000
6        6.525141000      1.309057000     -1.205038000
6        7.553058000      2.248389000     -1.550791000
1        7.389338000      3.297458000     -1.748476000
6        8.798436000      1.567581000     -1.529490000
1        9.767438000      2.016274000     -1.699122000
6        8.558804000      0.209325000     -1.172306000
1        9.311881000     -0.552355000     -1.029853000
6        7.111533000      1.183317000      2.233593000
1        6.231466000      0.592621000      2.442610000
6        7.141158000      2.574201000      1.904684000
1        6.289552000      3.235742000      1.829824000
6        8.493473000      2.937960000      1.635820000
1        8.837212000      3.912566000      1.317525000
6        9.302936000      1.774884000      1.805299000
1       10.368988000      1.713888000      1.634348000
6        8.452002000      0.692634000      2.175684000
1        8.754479000     -0.332794000      2.330444000
8        4.807031000      2.931426000     -1.464802000
6        5.117086000      1.669894000     -1.076589000
7        4.146393000      0.946198000     -0.636137000
6        2.919244000      1.759837000     -0.639611000
6        3.350944000      3.013862000     -1.487911000
1        3.046212000      2.839458000     -2.523985000
1        2.135397509      1.214145000     -1.172215509
6        6.387474000     -2.505108000     -2.159652000
6        7.275827000     -2.228339000     -3.207408000
1        7.962238000     -1.391300000     -3.136126000
6        7.273484000     -3.019554000     -4.359159000
1        7.964285000     -2.795137000     -5.166800000
6        6.388844000     -4.092873000     -4.472996000
1        6.389945000     -4.705949000     -5.369515000
6        5.496212000     -4.371858000     -3.434055000
1        4.798416000     -5.199730000     -3.521484000
6        5.489140000     -3.577693000     -2.289352000
1        4.775507491     -3.770555000     -1.495282000
6        7.390864000     -2.399170000      0.562227000
6        7.029550000     -2.427185000      1.916614000
1        6.092663000     -1.982483000      2.233072000
6        7.872596000     -3.020838000      2.857892000
1        7.578047000     -3.033769000      3.902517000
6        9.077878000     -3.597386000      2.451539000
1        9.733930000     -4.060912000      3.182539000
6        9.432263000     -3.594275000      1.098557000
1       10.360122000     -4.059191000      0.778118000
6        8.590361000     -3.003759000      0.155748000
1        8.857149000     -3.026851000     -0.897115000
6        2.454449000      2.039997000      0.774861000
6        1.092034000      2.024720000      1.076031000
6        3.370832000      2.328794000      1.794011000
6        0.644765000      2.301655000      2.370651000
6        2.929833000      2.624032000      3.083131000
6        1.562373000      2.612255000      3.375473000
1        0.381909000      1.748203018      0.307412491
1        4.430946000      2.295153000      1.575220000
1       -0.416309000      2.231847509      2.584237000
1        3.652083000      2.856716000      3.860779000
1        1.218638000      2.829691000      4.382676000
6        2.874249000      4.361049000     -1.028715000
6        1.708262000      4.889810000     -1.591906000
6        3.525545000      5.068839000     -0.012185000
6        1.173553000      6.089184000     -1.118716000
6        3.001294000      6.274910000      0.450585000
6        1.818411000      6.783101000     -0.093338000
1        1.217419000      4.350405000     -2.397086000
1        4.443284000      4.672004000      0.407316000
1        0.258242000      6.483288000     -1.549929000
1        3.514441000      6.818287000      1.238485000
1        1.410962000      7.722100000      0.270139000
1        0.191176000      3.215160000     -4.399666000
6       -0.527883000      1.228479000     -3.980192000
6        0.450413000      2.163076000     -4.330308000
6        1.753477000      1.738798000     -4.602155000
1        2.513809000      2.460624000     -4.888581000
6        2.081583000      0.383888000     -4.510890000
1        3.100919000      0.054404000     -4.688425000
1        2.475223000     -2.213475000     -4.394306000
6        1.434807000     -2.030920000     -4.116933491
1        0.777899000     -2.616034491     -4.762782509
6        1.102189000     -0.559318000     -4.184604000
1       -0.968756000     -0.852247000     -3.668664000
6       -0.203499000     -0.125765000     -3.921676000
1       -1.539360000      1.555891000     -3.763462000
8        1.188175491     -2.587638000     -2.796862509
6        2.064303491     -2.201579000     -1.841976963
6        0.862396000     -3.889998491     -0.326458000
1        0.204735491     -3.830150509      0.542140509
1        1.515588982     -4.764893509     -0.207140982
1        0.239039000     -4.053879000     -1.204011000
6        1.647112073     -2.594692055     -0.487147018
7        2.645339982     -2.276738000      0.495671982
6        2.637198000     -2.851956509      1.645251509
1        1.982658509     -3.703332509      1.846333000
6        3.437153000     -2.378532000      2.779907000
6        3.664226000     -1.003860000      2.977508000
1        3.224118000     -0.288941000      2.291403000
1        4.556889000      0.501542000      4.219656000
6        4.410840000     -0.563359000      4.068948000
6        4.946757000     -1.482888000      4.976085000
1        5.531386000     -1.136480000      5.823088000
6        4.705286000     -2.848919000      4.800674000
1        5.107170000     -3.568038000      5.508507000
6        3.943896000     -3.292009000      3.719706000
1        3.757962000     -4.354508000      3.585100000
8        3.028714509     -1.488404491     -2.111687000
1        0.846472904     -1.729684830     -0.313395853
8       -0.144877491     -0.716818509     -0.119221018
6       -0.566879000     -0.605553509      1.075351055
8        0.065504000     -1.461235491      1.953730491
8       -1.447130491      0.168049491      1.484458982
1       -0.030377491     -0.189774000      3.605640491
6       -0.155244000     -1.244624000      3.351793000
1       -1.153954000     -1.577097509      3.649832491
1        0.600667509     -1.842005000      3.863868982

-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





