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

Ni_COD_2

1 1
29      -3.437813000      0.425497000      0.104317791
26      -7.252535000     -1.450898000      1.031450000
15      -5.190051791      1.325414000      1.181837000
6       -6.688845000      0.477245000      0.593746000
6       -6.783156000     -0.327607000     -0.612018000
6       -8.134242000     -0.792669000     -0.732273000
1       -8.497856000     -1.437953000     -1.518413000
6       -8.869903000     -0.302144000      0.378422000
1       -9.905489000     -0.521575000      0.597999000
6       -7.992052000      0.472375000      1.189901000
1       -8.246078000      0.941239000      2.129393000
6       -5.728407000     -2.381211000      2.073596000
1       -4.735409000     -1.976777000      2.187485000
6       -6.164678000     -3.215803000      1.003904000
1       -5.562929000     -3.541208000      0.167683000
6       -7.550973000     -3.494328000      1.196482000
1       -8.183168000     -4.069267000      0.533581000
6       -7.969709000     -2.833077000      2.391857000
1       -8.975199000     -2.819547000      2.789701000
6       -6.843643000     -2.143262000      2.933717000
1       -6.838522000     -1.508194000      3.808583000
8       -6.120119000     -1.207075000     -2.715555209
6       -5.714420000     -0.717029000     -1.523023000
7       -4.443768000     -0.664306209     -1.320421000
6       -3.780608000     -1.064556000     -2.580220000
6       -4.940238000     -1.774307000     -3.364163000
1       -4.956762000     -1.436492000     -4.402816000
1       -3.531668000     -0.139394791     -3.104382791
6       -5.468154000      3.107984000      0.837269000
6       -6.726159000      3.681930000      0.608396000
1       -7.610661000      3.054973000      0.559732000
6       -6.846853000      5.063187000      0.439685000
1       -7.825703000      5.500802000      0.266099000
6       -5.715107000      5.880386000      0.494972000
1       -5.813151000      6.954289000      0.367073000
6       -4.455897000      5.311643000      0.704940000
1       -3.570467000      5.940150000      0.734179000
6       -4.332222000      3.932425000      0.866047000
1       -3.351599000      3.485923000      1.017351582
6       -5.340262000      1.240008000      3.012847000
6       -4.500213000      0.356490000      3.702910000
1       -3.760457791     -0.214456791      3.157976000
6       -4.611506000      0.203303000      5.085797000
1       -3.950946000     -0.488236000      5.600135000
6       -5.560790000      0.942765000      5.793851000
1       -5.651122000      0.827172000      6.869926000
6       -6.384183000      1.848535000      5.117107000
1       -7.109456000      2.440323000      5.667940000
6       -6.270991000      2.003448000      3.735198000
1       -6.896012000      2.728915000      3.222878000
6       -2.503169000     -1.822631000     -2.328657000
6       -1.338357000     -1.452597000     -3.004930000
6       -2.441305000     -2.858836000     -1.387988000
6       -0.129592000     -2.100583000     -2.747775000
6       -1.232079000     -3.498405000     -1.116756000
6       -0.070368000     -3.117622000     -1.792921000
1       -1.373209000     -0.637893791     -3.722435791
1       -3.343796000     -3.154614791     -0.864740791
1        0.766816791     -1.795456209     -3.276826209
1       -1.190421000     -4.284342000     -0.373536791
1        0.874942000     -3.596999209     -1.570870000
6       -4.983165000     -3.285111000     -3.302605000
6       -4.058462000     -4.020855000     -4.054744000
6       -5.898488000     -3.964882000     -2.493165000
6       -4.033044000     -5.412000000     -3.979013000
6       -5.871812000     -5.359785000     -2.416058000
6       -4.937150000     -6.086475000     -3.153906000
1       -3.340942000     -3.500607000     -4.683463000
1       -6.637549000     -3.404540000     -1.932281000
1       -3.307312000     -5.969943000     -4.563065000
1       -6.587434000     -5.876570000     -1.782844000
1       -4.917668000     -7.170516000     -3.094793000
1       -6.995270000      3.234011000     -3.751344000
6       -5.094191000      2.427211000     -4.377308000
6       -5.915655000      3.291333000     -3.647756000
6       -5.342271000      4.232776000     -2.790541000
1       -5.971199000      4.905022000     -2.217485000
6       -3.955204000      4.308617791     -2.654416000
1       -3.515926000      5.025430791     -1.972840791
1       -1.200042791      4.417174373     -3.462048209
6       -1.637813791      3.460918582     -3.164761582
1       -1.149120209      2.656910373     -3.725476582
6       -3.129550000      3.430740791     -3.366065791
1       -3.071091000      1.804021000     -4.780628791
6       -3.709213000      2.495716000     -4.230941000
1       -5.533813000      1.696277000     -5.050361000
8       -1.227295000      3.342877209     -1.766407791
6       -1.590908045      2.211751209     -1.153691746
6       -0.348818627      3.131197418      0.929913627
1       -0.137913881      3.974952836      0.275748836
1        0.589005627      2.907454701      1.456259447
1       -1.109053611      3.440220045      1.672578389
6       -0.835200732      1.931458553      0.109659135
7       -1.520366418      0.885435045      0.845658418
6       -1.027318418      0.530865836      1.991213836
1       -0.254527135      1.138625299      2.479818508
6       -1.357441582     -0.724524791      2.660154791
6       -1.927395791     -1.794448000      1.948133000
1       -2.112262209     -1.693122791      0.887865000
1       -2.623059209     -3.824507791      2.022331000
6       -2.189297000     -3.001704000      2.586782000
6       -1.883806000     -3.164430209      3.941897000
1       -2.088789209     -4.107039209      4.437853000
6       -1.293605000     -2.112280209      4.650007000
1       -1.042955000     -2.236588209      5.699474000
6       -1.028492791     -0.901930209      4.013088000
1       -0.562886209     -0.086392209      4.564176209
28       3.621026000      0.967337373     -0.666176000
15       5.342825000      1.346457000      0.621157209
6        7.118722791      1.689037000     -1.470291209
1        6.205563000      1.715463000     -2.056878627
6        5.391777791     -0.070494209      1.824750000
6        6.116743000      3.740270000      2.001637791
1        7.138994791      3.551500000      1.678642791
6        5.095979791      2.843062000      1.676211791
6        7.025756582      1.513570791     -0.078043418
6        4.768879791      0.089580000      3.093994000
1        4.434657791      1.072527000      3.402205000
6        8.195174582      1.447908791      0.690251791
1        8.134860373      1.272185791      1.759713791
6        5.682299000     -2.457579000      2.329273000
6        5.834615000     -1.342234000      1.439181000
6        5.832228000      4.909956791      2.712842000
1        6.634895000      5.602491791      2.948423000
6        5.025597000     -2.273198000      3.588245000
6        4.579235000     -0.975765000      3.940504000
1        4.096638000     -0.827814000      4.903120000
6        3.782951791      3.136319000      2.079106000
1        2.980974582      2.462829209      1.789545209
6        9.528720791      1.747370000     -1.305166000
1       10.503233791      1.830711000     -1.781623791
6        8.364748000      1.810074000     -2.080873000
1        8.433605000      1.941846000     -3.156441000
6        9.442963582      1.564579000      0.077248000
1       10.344028582      1.493163000      0.672805209
6        4.846918000     -3.384819000      4.454041000
1        4.342113000     -3.228719000      5.403674000
6        5.970640000     -4.817664000      2.865691000
1        6.337383000     -5.803442000      2.595348000
6        3.498308000      4.292044000      2.803264000
1        2.476436000      4.507086000      3.101681000
6        5.309138000     -4.632163000      4.103410000
1        5.172530000     -5.474989000      4.774232000
6        6.148993000     -3.762051000      2.000973000
1        6.650269000     -3.920259000      1.053645000
6        4.526694000      5.183766000      3.117880000
1        4.309349000      6.094768000      3.667282000
15       3.910054418     -1.213823627     -1.034174000
6        2.169653791     -2.050020791      0.952978209
1        1.921897373     -0.993428000      0.984061209
6        5.726597209     -1.624621000     -1.066291000
6        3.229023000     -2.966051000     -3.212203000
1        3.389430791     -3.808904791     -2.547905791
6        3.382335000     -1.655567791     -2.748230000
6        3.154559000     -2.485437791      0.060608209
6        6.387065000     -1.799497000     -2.316317000
1        5.803124000     -1.830856000     -3.228096000
6        3.523691000     -3.839518791      0.063106000
1        4.337388000     -4.181245791     -0.569198000
6        7.908371000     -1.730847000      0.052303000
6        6.484307000     -1.573128000      0.107123000
6        2.857855000     -3.210772000     -4.534485000
1        2.732193000     -4.233534000     -4.881777791
6        8.550860000     -1.882946000     -1.218577000
6        7.753806000     -1.914193000     -2.389044000
1        8.234398209     -2.033792000     -3.353886000
6        3.162131000     -0.591921791     -3.638787000
1        3.261503209      0.432383209     -3.279580418
6        1.883517000     -4.296215000      1.781173000
1        1.393057000     -4.999922000      2.452166791
6        1.534829791     -2.946395000      1.812550000
1        0.778790582     -2.595706000      2.505880791
6        2.883322000     -4.738049000      0.910368000
1        3.182520000     -5.781715000      0.913574791
6        9.965772000     -1.992973000     -1.277145000
1       10.439342000     -2.100869000     -2.249197000
6       10.091441000     -1.830341000      1.130864000
1       10.693531000     -1.815418000      2.034520000
6        2.797273000     -0.833190000     -4.963968000
1        2.629488000     -0.000026000     -5.640037000
6       10.722944000     -1.967852000     -0.128725000
1       11.803733000     -2.056104000     -0.183934000
6        8.722948000     -1.711819000      1.219718000
1        8.253742000     -1.598982000      2.189831000
6        2.643382000     -2.146052000     -5.413707000
1        2.353781000     -2.339861000     -6.442113000
1        0.206415941      0.415751402     -1.308018553
6        0.610585777      1.086758776     -0.545814762
1        0.855627865      0.473849180      0.397107164
6        1.842723955      1.780970926     -0.910908463
6        2.781135254      2.655479418     -0.984898000
6        3.073837627      4.075131418     -1.125552209
6        2.026256209      4.994991000     -1.331430000
6        2.287787000      6.358578000     -1.444305000
1        1.464290000      7.050372000     -1.603756791
6        3.598823000      6.834066209     -1.362052000
1        3.800595791      7.898859209     -1.445309000
1        5.671827209      6.290638627     -1.136560000
6        4.649720209      5.931943418     -1.187624000
6        4.393279418      4.565351418     -1.080094209
1        5.208680627      3.862814627     -0.964727000
1        1.013102209      4.618999791     -1.426687582
8       -2.363675000      1.407404582     -1.660816418

-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







