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

Ni_COD_2

1 1
29       3.777248000     -0.437572000      0.183745000
26       6.614212000      2.610493000     -0.119645000
15       3.560943000      1.598806000      1.003157000
6        5.253440000      2.191998000      1.355948000
6        6.436135000      1.350389000      1.477119000
6        7.570271000      2.204730000      1.682756000
1        8.589949000      1.862632000      1.779582000
6        7.116379000      3.548598000      1.684594000
1        7.740430000      4.427379000      1.768775000
6        5.706560000      3.545132000      1.490510000
1        5.084507000      4.422075000      1.398539000
6        5.792725000      2.044772000     -1.938341000
1        4.891765000      1.458066000     -2.039704000
6        7.106184000      1.509115000     -1.810235000
1        7.359416000      0.459216000     -1.795614000
6        8.017092000      2.594910000     -1.643613000
1        9.083624000      2.513006000     -1.484021000
6        7.262319000      3.807953000     -1.673175000
1        7.658408000      4.805114000     -1.537473000
6        5.886971000      3.468270000     -1.852381000
1        5.053545000      4.156450000     -1.869928000
8        7.748417000     -0.619901000      1.693400000
6        6.561682000     -0.090835000      1.301294000
7        5.704899000     -0.907115000      0.796560000
6        6.280339000     -2.264265000      0.884132000
6        7.801453000     -1.974312000      1.156266000
1        8.170083000     -2.616229000      1.959520000
1        5.863189000     -2.731814000      1.783058000
6        2.661071000      1.682829000      2.600959000
6        3.290192000      1.841425000      3.842492000
1        4.356910000      2.040727000      3.889752000
6        2.545768000      1.737428000      5.022349000
1        3.039117000      1.866227000      5.981609000
6        1.176492000      1.467079000      4.970987000
1        0.605882000      1.376549000      5.890768000
6        0.543570000      1.306846000      3.732960000
1       -0.514599000      1.076532842      3.669199842
6        1.281674000      1.417898000      2.556312000
1        0.785961000      1.284277685      1.600642000
6        2.824296000      2.964064000      0.021871000
6        2.545631000      2.729568000     -1.331309000
1        2.665165842      1.731531000     -1.738464000
6        2.126370000      3.775557000     -2.155976000
1        1.914613000      3.580591000     -3.201364000
6        1.973980000      5.058620000     -1.628870000
1        1.664198000      5.876329000     -2.273560000
6        2.185520000      5.287064000     -0.264159000
1        2.028316000      6.277110000      0.154428000
6        2.598623000      4.241581000      0.561638000
1        2.746321000      4.416404000      1.623616000
6        5.931094000     -3.128988000     -0.302573000
6        5.799795000     -4.511720000     -0.134769000
6        5.702827000     -2.570830000     -1.564054000
6        5.440935000     -5.326419000     -1.209418000
6        5.330803000     -3.380634000     -2.636625000
6        5.198592000     -4.760451000     -2.463687000
1        5.960867000     -4.948215000      0.847463000
1        5.765950158     -1.496887000     -1.693784000
1        5.341129000     -6.398570000     -1.066111000
1        5.138218000     -2.931008000     -3.606376000
1        4.909286000     -5.390633000     -3.299634000
6        8.739073000     -2.032635000     -0.031370000
6        9.072155000     -3.279314000     -0.578297000
6        9.285080000     -0.875525000     -0.595305000
6        9.908735000     -3.363343000     -1.689370000
6       10.124185000     -0.960380000     -1.709347000
6       10.433763000     -2.202245000     -2.263086000
1        8.660920000     -4.186133000     -0.145492000
1        9.059676000      0.090758000     -0.159836000
1       10.151696000     -4.335829000     -2.106928000
1       10.538145000     -0.052944000     -2.139872000
1       11.085660000     -2.267955000     -3.128950000
1       -1.191299000      3.867766000     -4.589886000
6       -0.640837000      2.085254000     -3.516583000
6       -0.514492000      3.019859000     -4.542911000
6        0.493099000      2.863445000     -5.499729000
1        0.603872000      3.587512000     -6.301907000
6        1.356845000      1.770232000     -5.430003000
1        2.132281000      1.646802000     -6.183008000
1        3.203030000     -0.038456000     -4.253818000
6        2.169401000     -0.365112000     -4.396445158
1        2.103597000     -0.897402158     -5.351224000
6        1.227251000      0.822351000     -4.404744000
1        0.134808842      0.284265158     -2.629906842
6        0.229023000      0.993970000     -3.442111000
1       -1.412968000      2.209480000     -2.767796000
8        1.829765000     -1.342164000     -3.405074842
6        2.448226315     -1.262163842     -2.191405473
6        1.238839000     -3.440063158     -1.663289000
1        0.503390158     -3.792795842     -0.927477000
1        1.964570315     -4.252331685     -1.823633158
1        0.713229000     -3.272417000     -2.603300000
6        1.926854739     -2.170189370     -1.206875527
7        2.677787315     -2.167769158     -0.010682685
6        2.658882000     -3.180059842      0.800868842
1        2.170550842     -4.110999842      0.511304000
6        3.255801000     -3.156288000      2.137377000
6        3.321190000     -1.978259000      2.902629000
1        2.866650842     -1.072187000      2.523685000
1        3.974343000     -1.054371000      4.723997000
6        3.940350000     -1.975873000      4.150315000
6        4.491311000     -3.154305000      4.663598000
1        4.976361000     -3.152703000      5.635255000
6        4.388950000     -4.342994000      3.933631000
1        4.795164000     -5.265916000      4.337314000
6        3.763233000     -4.346759000      2.687327000
1        3.692088000     -5.268227000      2.115446000
8        3.341566842     -0.407174158     -1.997736000
1        0.676402560     -1.157476299     -0.582280935
8        0.010011685     -0.582593000     -0.253857685
6       -0.460377842     -0.914980527      0.925965212
8        0.051681000     -2.078154158      1.383840158
8       -1.275371158     -0.258647000      1.562397315
1        0.008094842     -1.520463000      3.393410158
6       -0.207844000     -2.385902000      2.765351000
1       -1.244121000     -2.704060000      2.903917158
1        0.472150842     -3.202571000      3.008609315
28      -4.364506000      0.407255000      1.789288000
15      -4.473548000      1.228176000     -0.257465000
6       -7.000387000      2.275947000      0.248167000
1       -6.750957000      2.076969000      1.287266000
6       -4.082085000     -0.210856000     -1.357469000
6       -3.553017000      3.628295000     -1.475805000
1       -4.528582000      3.716949000     -1.936674000
6       -3.239618000      2.530803000     -0.659794000
6       -6.085461000      1.929324000     -0.755914000
6       -2.715408000     -0.395648000     -1.699965000
1       -1.981712842      0.346594685     -1.421789685
6       -6.418853000      2.159558000     -2.099775000
1       -5.734250000      1.861587000     -2.887392000
6       -4.596446000     -2.376696000     -2.378563000
6       -5.017682000     -1.200711000     -1.668703000
6       -2.618922000      4.645810000     -1.669778000
1       -2.877569000      5.498029000     -2.291506000
6       -3.213068000     -2.539918000     -2.715379000
6       -2.293740000     -1.527830000     -2.350386000
1       -1.242148000     -1.650053000     -2.591850842
6       -1.973773000      2.462925000     -0.051468000
1       -1.727032842      1.627944842      0.595687842
6       -8.546357000      3.087304000     -1.423130000
1       -9.502494000      3.530939000     -1.683519000
6       -8.225738000      2.854778000     -0.084458000
1       -8.930375000      3.115325000      0.699479000
6       -7.642975000      2.737397000     -2.429840000
1       -7.900122000      2.891894000     -3.472617000
6       -2.789986000     -3.714831000     -3.392076000
1       -1.735455000     -3.822813000     -3.631129000
6       -5.061976000     -4.534978000     -3.413027000
1       -5.771538000     -5.310430000     -3.685944000
6       -1.043824000      3.480432000     -0.256256000
1       -0.069480000      3.424037000      0.216600000
6       -3.693476000     -4.692368000     -3.738613000
1       -3.361861000     -5.584913000     -4.260595000
6       -5.500650000     -3.413611000     -2.746209000
1       -6.549461000     -3.316744000     -2.493427000
6       -1.369762000      4.578009000     -1.054325000
1       -0.648099000      5.373885000     -1.193973000
15      -5.564536000     -1.422721000      1.399887000
6       -3.249563000     -2.889301000      0.957339000
1       -2.752255842     -1.977261000      1.258658000
6       -6.841992000     -1.232282000      0.074026000
6       -6.727277000     -3.094996000      3.408631000
1       -6.286487000     -3.945477000      2.901040000
6       -6.543328000     -1.799752000      2.909685000
6       -4.648724000     -2.931388000      0.942449000
6       -8.213876000     -1.127793000      0.431463000
1       -8.513600000     -1.260943000      1.463296000
6       -5.306566000     -4.090364000      0.500497000
1       -6.390771000     -4.115142000      0.442097000
6       -7.445277000     -0.810877000     -2.258807000
6       -6.455693000     -1.086380000     -1.259140000
6       -7.468708000     -3.297447000      4.575971000
1       -7.601825000     -4.305404000      4.957232000
6       -8.817320000     -0.669024000     -1.873554000
6       -9.170084000     -0.851608000     -0.514231000
1      -10.213486000     -0.764332000     -0.223762000
6       -7.102592000     -0.711313000      3.603601000
1       -6.938304000      0.299757000      3.237702000
6       -3.167367000     -5.150584000      0.110382000
1       -2.594405000     -6.008303000     -0.228538000
6       -2.510684000     -3.997030000      0.540330000
1       -1.427499000     -3.941538842      0.535410158
6       -4.564425000     -5.197779000      0.095038000
1       -5.075372000     -6.087683000     -0.258717000
6       -9.787763000     -0.334861000     -2.855221000
1      -10.824203000     -0.227282000     -2.547313000
6       -8.070694000     -0.293597000     -4.556516000
1       -7.790905000     -0.148145000     -5.595594000
6       -7.848741000     -0.917454000      4.761902000
1       -8.276087000     -0.068933000      5.287594000
6       -9.424876000     -0.146915000     -4.168910000
1      -10.173732000      0.110336000     -4.911821000
6       -7.107416000     -0.619017000     -3.628665000
1       -6.074162000     -0.723404000     -3.937794000
6       -8.033498000     -2.214562000      5.250176000
1       -8.608503000     -2.377321000      6.156619000
1       -4.465208000     -0.743115000      4.275785000
6       -3.681846000     -0.363837000      3.625871000
1       -2.816314000     -1.008204842      3.479995842
6       -3.505838000      0.993408000      3.484943000
6       -3.602704000      2.044314000      2.788374000
6       -3.292766000      3.445370000      2.630372000
6       -2.098306000      3.956262000      3.173255000
6       -1.771396000      5.298111000      3.003610000
1       -0.845506000      5.681278000      3.422257000
6       -2.623941000      6.145133000      2.290357000
1       -2.362912000      7.190164000      2.152594000
1       -4.473700000      6.297418000      1.191191000
6       -3.811444000      5.644666000      1.751438000
6       -4.146502000      4.303772000      1.919534000
1       -5.059254000      3.909533000      1.486365000
1       -1.427049000      3.291840000      3.705755000

-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








