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

Ni_COD_2

1 1
29      -2.774743000      0.305451000      0.393913000
26      -5.126503000     -3.118681000      0.920589000
15      -2.079098000     -1.530153000      1.428070000
6       -3.595138000     -2.332281000      2.048437000
6       -4.848763000     -1.647160000      2.320165000
6       -5.782270000     -2.613681000      2.823804000
1       -6.807550000     -2.401033000      3.088129000
6       -5.133230000     -3.875028000      2.863968000
1       -5.589213000     -4.811691000      3.152975000
6       -3.799134000     -3.708364000      2.391043000
1       -3.070177000     -4.494532000      2.258365000
6       -4.617433000     -2.997176000     -1.086731000
1       -3.714774000     -2.546052000     -1.459291000
6       -5.830984000     -2.294414000     -0.851121000
1       -5.984087000     -1.241396000     -1.034228000
6       -6.779868000     -3.218209000     -0.319465000
1       -7.790685000     -2.990993000     -0.009383000
6       -6.146440000     -4.496177000     -0.226832000
1       -6.590587000     -5.397204000      0.173980000
6       -4.805772000     -4.357379000     -0.699993000
1       -4.051092000     -5.131840000     -0.716490000
8       -6.342955000      0.164386000      2.680763000
6       -5.183098000     -0.245730000      2.108614000
7       -4.516381000      0.646677000      1.458013000
6       -5.196247000      1.942441000      1.683155000
6       -6.626619000      1.487606000      2.135954000
1       -6.983813000      2.103246000      2.963798000
1       -4.700953000      2.407199000      2.545770000
6       -1.048000000     -1.282282000      2.934258000
6       -0.045886000     -0.299401000      2.871617000
1        0.067587000      0.287582000      1.963689000
6        0.791160000     -0.066712000      3.962995000
1        1.564440000      0.691370000      3.899832000
6        0.626767000     -0.806599000      5.137182000
1        1.273216000     -0.622574000      5.990146000
6       -0.375384000     -1.776553000      5.214737000
1       -0.511026000     -2.347634000      6.128555000
6       -1.209926000     -2.014149000      4.119707000
1       -1.991711000     -2.763586000      4.192838000
6       -1.207402000     -2.866055000      0.516939000
6       -1.130893000     -2.764744000     -0.880695000
1       -1.585524000     -1.915084000     -1.376425000
6       -0.480564000     -3.747269000     -1.625893000
1       -0.405395000     -3.649148000     -2.704145000
6        0.102443000     -4.839582000     -0.980256000
1        0.621676000     -5.596950000     -1.559357000
6        0.040817000     -4.943252000      0.410586000
1        0.522272000     -5.773211000      0.917573000
6       -0.605228000     -3.957948000      1.157536000
1       -0.609232000     -4.024763000      2.240763000
6       -5.114539000      2.909554000      0.530941000
6       -4.892389000      4.263655000      0.801796000
6       -5.266200000      2.492673000     -0.797578000
6       -4.820794000      5.196123000     -0.233937000
6       -5.200286000      3.425413000     -1.831681000
6       -4.975146000      4.776890000     -1.555775000
1       -4.745886000      4.587759000      1.828869000
1       -5.420809000      1.441775000     -1.018232000
1       -4.638539000      6.242573000     -0.008106000
1       -5.330487000      3.106165000     -2.860180000
1       -4.923883000      5.496947000     -2.367261000
6       -7.672498000      1.396922000      1.047166000
6       -8.299746000      2.568153000      0.603987000
6       -7.991852000      0.179057000      0.439596000
6       -9.217869000      2.523589000     -0.443935000
6       -8.912563000      0.134048000     -0.608679000
6       -9.525506000      1.305155000     -1.055771000
1       -8.052149000      3.520297000      1.065193000
1       -7.528126000     -0.733778000      0.791734000
1       -9.694525000      3.438958000     -0.781303000
1       -9.143146000     -0.817162000     -1.078222000
1      -10.243395000      1.270027000     -1.869992000
1       -8.689940000     -1.048670000     -3.646832000
6       -6.880728000     -2.117295000     -4.135014000
6       -7.614064000     -0.983684000     -3.777934000
6       -6.956996000      0.233703000     -3.587928000
1       -7.516180000      1.115675000     -3.291385000
6       -5.575171000      0.313785000     -3.762551000
1       -5.060218000      1.256228000     -3.625872000
1       -3.057204000     -0.770761000     -5.328008000
6       -3.329240000     -0.762177000     -4.268536000
1       -2.863547000     -1.627497000     -3.784082000
6       -4.832836000     -0.820520000     -4.096395000
1       -4.928321000     -2.931551000     -4.532320000
6       -5.495478000     -2.037423000     -4.284488000
1       -7.383255000     -3.068966000     -4.279490000
8       -2.723062000      0.447585000     -3.773140000
6       -2.672139000      0.591549000     -2.425601000
6       -1.590020000      2.860537000     -2.916427000
1       -1.560090000      2.490194000     -3.940484000
1       -0.609710000      3.290155000     -2.680607000
1       -2.335348000      3.665571000     -2.863010000
6       -1.935111000      1.746735000     -1.967119000
7       -2.052290000      1.981742000     -0.588436000
6       -1.708956000      3.136155000     -0.099419000
1       -1.413215000      3.939240000     -0.772266000
6       -1.688833000      3.501915000      1.315430000
6       -1.841571000      2.590741000      2.375832000
1       -1.993540000      1.540096000      2.160250000
1       -1.907143000      2.289351000      4.498806000
6       -1.798239000      3.017934000      3.700511000
6       -1.597588000      4.369547000      4.001167000
1       -1.561341000      4.701512000      5.034376000
6       -1.436963000      5.288457000      2.959147000
1       -1.278140000      6.339884000      3.179810000
6       -1.480324000      4.859348000      1.635289000
1       -1.353755000      5.578534000      0.830458000
28       2.779051000      0.726751000     -0.976003000
15       4.419872000      1.455850000      0.271334000
6        5.874333000      2.229495000     -1.960439000
1        4.985524000      1.909857000     -2.496084000
6        5.076681000      0.126520000      1.386089000
6        4.415339000      3.950535000      1.701521000
1        5.367561000      4.186615000      1.240142000
6        3.776929000      2.737254000      1.424961000
6        5.892904000      2.143186000     -0.561556000
6        4.753176000      0.145378000      2.770893000
1        4.241333000      1.003166000      3.188524000
6        7.054029000      2.503897000      0.137992000
1        7.091644000      2.402123000      1.218767000
6        6.133845000     -2.060305000      1.702948000
6        5.758409000     -0.968447000      0.850635000
6        3.811533000      4.881670000      2.552431000
1        4.309287000      5.826885000      2.747383000
6        5.763154000     -2.037604000      3.086115000
6        5.075115000     -0.907630000      3.590651000
1        4.808138000     -0.879737000      4.643837000
6        2.519168000      2.482875000      2.001069000
1        1.995114000      1.568922000      1.737091000
6        8.147276000      3.047371000     -1.949793000
1        9.027063000      3.387389000     -2.487509000
6        6.997932000      2.679265000     -2.651978000
1        6.981702000      2.728054000     -3.736604000
6        8.173455000      2.961342000     -0.555622000
1        9.073371000      3.229398000     -0.010779000
6        6.096210000     -3.139376000      3.918113000
1        5.801940000     -3.108749000      4.963804000
6        7.165781000     -4.241400000      2.053101000
1        7.713103000     -5.093995000      1.662096000
6        1.925969000      3.401665000      2.862616000
1        0.948426000      3.194865000      3.286489000
6        6.783461000     -4.220154000      3.415860000
1        7.038312000     -5.055153000      4.061542000
6        6.847603000     -3.193458000      1.219322000
1        7.139253000     -3.228061000      0.176594000
6        2.576627000      4.607652000      3.139929000
1        2.108124000      5.336657000      3.794331000
15       3.381234000     -1.395442000     -1.237434000
6        2.403824000     -2.166678000      1.235286000
1        1.922626000     -1.194959000      1.203211000
6        5.204775000     -1.340973000     -1.598419000
6        2.615756000     -3.588894000     -2.938419000
1        2.977911000     -4.265948000     -2.175023000
6        2.666631000     -2.202945000     -2.737184000
6        3.181862000     -2.580463000      0.146133000
6        5.623851000     -1.399419000     -2.956922000
1        4.900862000     -1.634520000     -3.729124000
6        3.832106000     -3.823297000      0.203594000
1        4.495996000     -4.129294000     -0.598807000
6        7.508951000     -0.806193000     -0.954569000
6        6.136151000     -1.038680000     -0.601679000
6        2.067535000     -4.114658000     -4.109639000
1        2.031769000     -5.191309000     -4.249546000
6        7.905980000     -0.861503000     -2.329614000
6        6.929708000     -1.163066000     -3.310522000
1        7.228637000     -1.213206000     -4.354280000
6        2.163772000     -1.355973000     -3.738712000
1        2.206639000     -0.279697000     -3.592524000
6        2.916188000     -4.213954000      2.407160000
1        2.828838000     -4.841461000      3.289244000
6        2.275686000     -2.974930000      2.364229000
1        1.682984000     -2.630899000      3.204728000
6        3.688420000     -4.640024000      1.323839000
1        4.213934000     -5.588606000      1.368397000
6        9.261128000     -0.617702000     -2.678398000
1        9.544286000     -0.661662000     -3.726657000
6        9.811931000     -0.281829000     -0.350612000
1       10.553995000     -0.055717000      0.409308000
6        1.614120000     -1.880569000     -4.909222000
1        1.230126000     -1.210475000     -5.672952000
6       10.197803000     -0.335949000     -1.711233000
1       11.232335000     -0.155306000     -1.987069000
6        8.504971000     -0.506035000      0.017602000
1        8.223513000     -0.450277000      1.062165000
6        1.562126000     -3.264246000     -5.095652000
1        1.134714000     -3.676862000     -6.004751000
1       -0.018636000      0.023382000     -2.749881000
6       -0.006412000      0.551777000     -1.800324000
1       -0.425683000      0.013885000     -0.956871000
6        0.993450000      1.463685000     -1.557089000
6        1.865134000      2.370209000     -1.314259000
6        2.115308000      3.804432000     -1.249632000
6        3.066317000      4.395216000     -2.098587000
6        3.339268000      5.759632000     -2.013221000
1        4.073652000      6.202666000     -2.679578000
6        2.681053000      6.552410000     -1.069617000
1        2.903547000      7.612878000     -0.997556000
1        1.238664000      6.569539000      0.538099000
6        1.742877000      5.969597000     -0.214388000
6        1.457875000      4.609788000     -0.306769000
1        0.760024000      4.152640000      0.379355000
1        3.590089000      3.777695000     -2.819681000
8       -3.173542000     -0.272315000     -1.682004000

-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







~                                                    
