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

Ni_COD_2

1 1
29       2.823490000      0.246504000     -0.036425000
26       6.692822000     -1.125043000     -1.285501000
15       3.851556000      0.878104000     -1.903335000
6        5.631435000      0.614759000     -1.609387000
6        6.286046000      0.639132000     -0.316845000
6        7.700300000      0.528419000     -0.533617000
1        8.444535000      0.489794000      0.248035000
6        7.924762000      0.427074000     -1.931742000
1        8.884022000      0.282776000     -2.409010000
6        6.663244000      0.477343000     -2.591978000
1        6.493593000      0.389468000     -3.655924000
6        5.404057000     -2.740922000     -1.138424000
1        4.334465000     -2.643758000     -1.051957000
6        6.314793000     -2.745148000     -0.042214000
1        6.050467000     -2.665179000      1.001989000
6        7.639769000     -2.821697000     -0.565644000
1        8.554591000     -2.805242000      0.010947000
6        7.546360000     -2.870008000     -1.990325000
1        8.379044000     -2.893229000     -2.679890000
6        6.164839000     -2.817348000     -2.344999000
1        5.762252000     -2.785567000     -3.347802000
8        6.535868000      0.895534000      2.023015000
6        5.675134000      0.659992000      1.006795000
7        4.442723000      0.447351000      1.319914000
6        4.325839000      0.561890000      2.787770000
6        5.832412000      0.612020000      3.263963000
1        5.988527000      1.470625000      3.920972000
1        3.858692000      1.528340491      3.009716000
6        3.750647000      2.659744000     -2.333642000
6        4.828191000      3.372932000     -2.887904000
1        5.772948000      2.876069000     -3.080662000
6        4.698303491      4.730445000     -3.179072000
1        5.537222491      5.272573000     -3.605791000
6        3.498711491      5.393062000     -2.904948000
1        3.405905491      6.455643000     -3.109916000
6        2.427337491      4.698893491     -2.344316000
1        1.513229491      5.202665491     -2.059213491
6        2.549022000      3.334306000     -2.067998000
1        1.705121000      2.820648491     -1.623965491
6        3.582789000     -0.024077000     -3.486051000
6        3.153131000     -1.357700000     -3.414004000
1        2.940722000     -1.794430000     -2.445737000
6        2.979337000     -2.111913000     -4.574150000
1        2.634927000     -3.138808000     -4.499920000
6        3.217052000     -1.532666000     -5.823907000
1        3.077272000     -2.114919000     -6.729877000
6        3.617218000     -0.196337000     -5.906069000
1        3.787105000      0.262595000     -6.875575000
6        3.799520000      0.557549000     -4.743345000
1        4.101249000      1.597652000     -4.816986000
6        3.485290509     -0.533208509      3.400165000
6        2.734871509     -0.273858509      4.549050509
6        3.482569000     -1.826620000      2.860862000
6        2.002880509     -1.292092509      5.166452000
6        2.749180000     -2.844480000      3.469999000
6        2.013457000     -2.581349509      4.629750000
1        2.715772018      0.732041491      4.958883509
1        4.037220000     -2.020503000      1.952950491
1        1.428299509     -1.078213509      6.060895509
1        2.753707000     -3.842808000      3.044422491
1        1.445661000     -3.375114509      5.106050000
6        6.383267509     -0.643379000      3.899912000
6        6.054789509     -0.937562000      5.229226000
6        7.190891000     -1.534054000      3.183606000
6        6.497708000     -2.119918000      5.820737000
6        7.634798000     -2.717994000      3.777409000
6        7.283754000     -3.017996000      5.093759000
1        5.437992509     -0.247524000      5.797917000
1        7.482094000     -1.293586000      2.167867000
1        6.231111000     -2.338552000      6.850382000
1        8.260385000     -3.401715000      3.210548000
1        7.628949000     -3.938098000      5.555482000
1       -1.106511000     -5.406410000     -4.897707000
6       -0.138310000     -3.948922000     -3.634917000
6       -0.574173000     -5.235063000     -3.966945000
6       -0.326454000     -6.297375000     -3.097228000
1       -0.665371000     -7.298210000     -3.346833000
6        0.347905000     -6.073886000     -1.894047000
1        0.526463000     -6.902569000     -1.213427000
1        2.553069000     -4.273179000     -0.389071000
6        1.506929000     -4.553815000     -0.249571000
1        1.452783000     -5.428409000      0.400337000
6        0.792883000     -4.791312000     -1.557360000
1        0.874754000     -2.723504000     -2.200335000
6        0.545718000     -3.728666000     -2.440320000
1       -0.330985000     -3.110969000     -4.296496000
8        0.831018000     -3.491741000      0.489960000
6        1.321020000     -2.257241000      0.396636000
6       -0.510604000     -1.669631491      2.082859000
1       -1.377336491     -1.019424491      2.214543000
1        0.064525509     -1.689405000      3.008569000
1       -0.889181000     -2.669361491      1.881160000
6        0.350551000     -1.196583000      0.907124000
7        1.080514509      0.074420000      1.061786000
6        0.704248018      0.882604000      1.997000000
1       -0.109031491      0.595667509      2.661347000
6        1.330113528      2.158953491      2.319942509
6        2.147516528      2.870751491      1.428856509
1        2.248392000      2.538668509      0.406043000
1        3.402188037      4.581166982      1.129678509
6        2.800112546      4.024883982      1.841998509
6        2.625692073      4.499910963      3.144602018
1        3.109098583      5.421839454      3.451421528
6        1.790585073      3.818941963      4.034530018
1        1.625831092      4.208325454      5.033058528
6        1.134803055      2.664512982      3.618537018
1        0.476569055      2.138452982      4.304672018
8        2.387189000     -2.000541000     -0.146030000
1       -0.311717000     -1.076449491      0.036610000
28      -3.464789509      1.621719509      0.023163509
15      -3.690503491     -0.030513000     -1.382716491
6       -6.080622491      1.075295509     -2.274689491
1       -5.770327491      1.930694018     -1.681756000
6       -3.621073000     -1.681305000     -0.538231491
6       -2.388787491     -0.538120000     -3.885735491
1       -3.349172491     -0.834018509     -4.293535982
6       -2.283013491     -0.108560491     -2.559031491
6       -5.245862491     -0.050579491     -2.341694491
6       -2.514337491     -2.536694000     -0.788737491
1       -1.784441491     -2.266968000     -1.541134491
6       -5.654869491     -1.170993491     -3.082484982
1       -5.039324491     -2.065292491     -3.100585982
6       -4.449631000     -3.304745000      1.100605000
6       -4.605641000     -2.073020000      0.375230000
6       -1.260254491     -0.547462000     -4.710334491
1       -1.355736000     -0.854388509     -5.746998491
6       -3.296997000     -4.122520000      0.868934000
6       -2.362515000     -3.724738000     -0.115771000
1       -1.516176000     -4.364209000     -0.336944000
6       -1.033376491      0.306607018     -2.072524491
1       -0.950642491      0.710107528     -1.065598000
6       -7.700522491     -0.032226491     -3.685007491
1       -8.656527491     -0.030325491     -4.199498491
6       -7.303187491      1.083645509     -2.942720000
1       -7.949515982      1.955433509     -2.879692000
6       -6.875040491     -1.156770491     -3.753884491
1       -7.192995491     -2.032561491     -4.312792982
6       -3.127415000     -5.326038000      1.605975000
1       -2.242045000     -5.927473000      1.417889000
6       -5.223670000     -4.938377000      2.740812000
1       -5.972760000     -5.266937000      3.454907000
6        0.093193509      0.267281018     -2.884569000
1        1.046200509      0.587932018     -2.482932000
6       -4.063443000     -5.724017000      2.530925000
1       -3.925911000     -6.643866000      3.091002000
6       -5.416599000     -3.770382000      2.038907000
1       -6.320470000     -3.193717000      2.198187000
6       -0.014312000     -0.154020491     -4.213998491
1        0.861755000     -0.158514000     -4.850917000
15      -4.642942018      0.910937000      1.765239000
6       -2.667607491      0.722768018      3.716224963
1       -2.334127491      1.673943509      3.315183436
6       -6.071135509     -0.135912509      1.198269000
6       -5.819487982      2.323575509      3.936009509
1       -5.602874945      1.450046528      4.543696018
6       -5.455977037      2.345950491      2.581032000
6       -3.789609000      0.081260509      3.161085491
6       -7.367424018      0.446525982      1.293875000
1       -7.502490018      1.365183982      1.846253509
6       -4.215575000     -1.135778982      3.703364000
1       -5.099317000     -1.621894982      3.309120018
6       -7.048216000     -1.955492509     -0.127425509
6       -5.911234000     -1.339157509      0.505952000
6       -6.452403982      3.427640509      4.507509018
1       -6.725278436      3.404927528      5.558983528
6       -8.331907000     -1.323566018     -0.052665509
6       -8.458148509     -0.125264018      0.685824000
1       -9.434829509      0.346095472      0.768774000
6       -5.738108601      3.484217472      1.809433491
1       -5.442616147      3.513906454      0.764452472
6       -2.386432491     -1.098198963      5.285051491
1       -1.837582982     -1.559291454      6.100447491
6       -1.980460491      0.141120528      4.778979472
1       -1.120482982      0.643865037      5.208208454
6       -3.506331491     -1.732582472      4.745536509
1       -3.835147491     -2.692768963      5.134809018
6       -9.445526000     -1.908169018     -0.713089509
1      -10.409099000     -1.410808018     -0.644864509
6       -8.048896491     -3.715051509     -1.493489509
1       -7.943328491     -4.639823509     -2.052902509
6       -6.376692092      4.583166472      2.384651491
1       -6.584415128      5.463119454      1.782467982
6       -9.312382491     -3.079857018     -1.419799509
1      -10.169363491     -3.521819018     -1.918792509
6       -6.951054491     -3.168849509     -0.868598509
1       -5.993101491     -3.665996509     -0.953747000
6       -6.734117528      4.556238491      3.735009509
1       -7.220842528      5.415349491      4.186405509
1       -3.103269349      3.976607092      1.930039853
6       -2.350638238      3.459129165      1.342746945
1       -1.438711165      3.159253004      1.849309982
8        0.268775491      4.803081472     -0.073980982
6       -2.397402165      3.444137601     -0.009520055
6       -2.635245564      3.006471018     -1.190934037
6       -2.277916528      3.270821000     -2.570390037
6       -1.047601528      3.912783491     -2.827696509
6       -0.643444000      4.131453491     -4.142178000
1        0.308421509      4.615782491     -4.332556982
6       -1.451090982      3.724582491     -5.207818018
1       -1.131226454      3.896685982     -6.232180509
1       -3.312506963      2.794114982     -5.780378055
6       -2.678181982      3.103662491     -4.956761037
6       -3.089371509      2.875840491     -3.644881546
1       -4.036541509      2.383837491     -3.448457564
1       -0.452192037      4.230178491     -1.976989000
6        0.168585564      5.378573945      1.040956037
8       -0.444106817      5.028975890      2.074043583
8        0.854641018      6.588654982      1.216881000
6        1.566586945      7.083383509      0.096782472
1        1.949164399      8.067101037      0.381212454
1        2.409830472      6.435489055     -0.174479055
1        0.923227908      7.185924963     -0.787304000

-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







