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

Ni_COD_2

1 1
29       2.769011000      0.309510000     -0.377056630
26       5.119672000     -3.108473000     -0.944915000
15       2.079754685     -1.510106315     -1.441824000
6        3.590797000     -2.312556000     -2.069213000
6        4.844798000     -1.624562000     -2.332176000
6        5.779998000     -2.585962000     -2.842108000
1        6.805757000     -2.370183000     -3.101924000
6        5.132023000     -3.847297000     -2.894866000
1        5.589292000     -4.781153000     -3.190866000
6        3.796855000     -3.685703000     -2.423435000
1        3.069479000     -4.474483000     -2.298819000
6        4.605382000     -3.004978000      1.062380000
1        3.706974685     -2.546387630      1.441371685
6        5.819263000     -2.299903000      0.836142000
1        5.971085000     -1.248533000      1.029376000
6        6.769839000     -3.218374000      0.298399000
1        7.781330000     -2.987912000     -0.007108000
6        6.137105000     -4.495697000      0.192526000
1        6.582536000     -5.392888000     -0.215442000
6        4.795147000     -4.361496000      0.663691000
1        4.040615000     -5.136276000      0.671187000
8        6.337848000      0.190252000     -2.678849000
6        5.178670000     -0.224829000     -2.108283000
7        4.512965000      0.661157000     -1.448465000
6        5.192297000      1.959030000     -1.663092000
6        6.622161000      1.508192000     -2.122001000
1        6.978986000      2.131729000     -2.944062000
1        4.695192000      2.431610000     -2.520385000
6        1.037436000     -1.266509000     -2.944127000
6        0.044660000     -0.274407000     -2.880446000
1       -0.045420630      0.324481685     -1.980537685
6       -0.798210000     -0.039978000     -3.966975000
1       -1.557551315      0.732111685     -3.907794685
6       -0.649323000     -0.788171000     -5.137883000
1       -1.299837000     -0.602923000     -5.987517000
6        0.344020000     -1.767181000     -5.217162000
1        0.468392000     -2.344074000     -6.128944000
6        1.184631000     -2.005723000     -4.127004000
1        1.960500000     -2.761110000     -4.202185000
6        1.209806000     -2.857345000     -0.532039000
6        1.122903000     -2.744255315      0.864314000
1        1.573312370     -1.890756000      1.357638000
6        0.486713000     -3.739752000      1.611391000
1        0.418264370     -3.638504000      2.689054000
6       -0.074352000     -4.845353000      0.969140000
1       -0.576148315     -5.610403000      1.549479000
6       -0.004809000     -4.954318000     -0.421084000
1       -0.463597315     -5.795582000     -0.926022000
6        0.628491000     -3.962139000     -1.169788000
1        0.643848685     -4.034583000     -2.252638000
6        5.116226000      2.916297000     -0.502512000
6        4.908950000      4.275053000     -0.762013000
6        5.263530000      2.486272000      0.822032000
6        4.853723685      5.199189000      0.281711000
6        5.208688000      3.410596000      1.864228000
6        4.999184000      4.766795000      1.599892000
1        4.765656000      4.609379000     -1.786285000
1        5.395396630      1.431663000      1.033348000
1        4.678087000      6.249575000      0.065153000
1        5.329083315      3.080401000      2.889912000
1        4.956353000      5.480424000      2.417542000
6        7.667853000      1.407050000     -1.033967000
6        8.298917000      2.573225000     -0.583036000
6        7.980881000      0.184657000     -0.432219000
6        9.214108000      2.519286000      0.466998000
6        8.898541000      0.130209000      0.618271000
6        9.514969000      1.296421000      1.073326000
1        8.055779000      3.528911000     -1.039234000
1        7.514104000     -0.724358000     -0.790118000
1        9.693395000      3.430932000      0.810682000
1        9.123601000     -0.824401000      1.083604000
1       10.230133000      1.254080000      1.889601000
1        8.657154000     -1.077795000      3.648762000
6        6.850870000     -2.154689000      4.130149000
6        7.580553000     -1.017600000      3.776426000
6        6.918659000      0.196986000      3.585348000
1        7.469931315      1.081671000      3.291184000
6        5.535806000      0.270838000      3.755209000
1        5.012329315      1.206113315      3.611833315
1        3.015204000     -0.858292054      5.303313315
6        3.286780315     -0.815516000      4.245176315
1        2.837929685     -1.680829685      3.740249630
6        4.797053000     -0.866855000      4.085805000
1        4.900720000     -2.977555000      4.520801000
6        5.464829000     -2.080801000      4.275264000
1        7.357114000     -3.104281000      4.275620000
8        2.686620000      0.394139315      3.777078685
6        2.663958054      0.582693054      2.413303630
6        1.660057163      2.869733739      2.942823685
1        1.676371272      2.495147739      3.965686685
1        0.627611000      3.193261043      2.706059630
1        2.294604467      3.779750750      2.899861739
6        2.156249707      1.827187957      1.988562370
7        2.094742793      2.001572054      0.626649739
6        1.724681685      3.157090370      0.123084000
1        1.495830533      3.980705109      0.802440000
6        1.682531630      3.513654315     -1.283989315
6        1.836712315      2.613699000     -2.356216000
1        2.002138685      1.562287000     -2.146671000
1        1.906328685      2.322551000     -4.480534000
6        1.793696000      3.047439000     -3.678571000
6        1.586055315      4.400261000     -3.978100685
1        1.556363685      4.737232000     -5.009540685
6        1.430048315      5.313395000     -2.930285685
1        1.281717685      6.366304000     -3.144699685
6        1.479341315      4.878047000     -1.608626685
1        1.370381685      5.594773000     -0.800262685
28      -2.763890315      0.716632261      0.994260000
15      -4.401374315      1.450654000     -0.270912685
6       -5.892494315      2.160304315      1.968995685
1       -5.016096000      1.838697000      2.522684054
6       -5.027052630      0.110321315     -1.381840315
6       -4.415509000      3.950539000     -1.678847315
1       -5.367817315      4.176290000     -1.223143315
6       -3.756931630      2.742541000     -1.402949315
6       -5.883210630      2.105575315      0.573389370
6       -4.692389315      0.139476000     -2.762595315
1       -4.174848630      0.995600315     -3.172181315
6       -7.036672630      2.471301315     -0.146233000
1       -7.052772946      2.391576315     -1.224257315
6       -6.079132000     -2.075853000     -1.720077000
6       -5.719097000     -0.984070000     -0.860843000
6       -3.813845000      4.886109315     -2.525730000
1       -4.324113685      5.827370315     -2.720171000
6       -5.694680000     -2.046732000     -3.099459000
6       -5.006136000     -0.912514000     -3.593541000
1       -4.727169000     -0.875749315     -4.643444000
6       -2.496407315      2.503369000     -1.973586000
1       -1.959824630      1.593532000     -1.710582000
6       -8.170971315      2.966859000      1.935545000
1       -9.061450315      3.288657000      2.461733315
6       -7.035003000      2.591372000      2.647461000
1       -7.036108000      2.615152000      3.732981000
6       -8.170050630      2.905493315      0.539687000
1       -9.063463630      3.178454315     -0.018288685
6       -6.014516000     -3.146950000     -3.938647000
1       -5.710129000     -3.111189000     -4.981241000
6       -7.096603000     -4.260786000     -2.087963000
1       -7.643091000     -5.117608000     -1.705189000
6       -1.904675315      3.432429000     -2.824785000
1       -0.920989315      3.243137685     -3.234823315
6       -6.701718000     -4.232576000     -3.446976000
1       -6.946566000     -5.066322000     -4.098089000
6       -6.791321000     -3.214566000     -1.247294000
1       -7.092209000     -3.255122000     -0.207466000
6       -2.570989000      4.632280000     -3.103121000
1       -2.103577000      5.369157000     -3.749338000
15      -3.378764054     -1.406355054      1.253527000
6       -2.372395000     -2.156646000     -1.216527000
1       -1.888418630     -1.181336000     -1.187666000
6       -5.195841685     -1.351214000      1.594879000
6       -2.567437315     -3.562029000      2.961913315
1       -2.895480630     -4.247803000      2.193069315
6       -2.658383685     -2.177871000      2.764245000
6       -3.144388000     -2.576146000     -0.130340685
6       -5.625433000     -1.418947000      2.947915000
1       -4.914045685     -1.651716685      3.728381000
6       -3.784127000     -3.824681000     -0.178840000
1       -4.442350000     -4.135675000      0.626344000
6       -7.493151000     -0.844013000      0.923553000
6       -6.113443000     -1.059538000      0.586848000
6       -2.029504000     -4.073325000      4.147021000
1       -1.964575315     -5.148655000      4.283451315
6       -7.906561000     -0.909935000      2.293346000
6       -6.938907000     -1.202127000      3.285537000
1       -7.255311685     -1.260254000      4.325193000
6       -2.195219370     -1.317808000      3.776810685
1       -2.275091424     -0.242430000      3.650175424
6       -2.873521000     -4.208207000     -2.385589000
1       -2.779485315     -4.835090000     -3.267880000
6       -2.242642000     -2.964214000     -2.345607000
1       -1.650964315     -2.615955000     -3.188369000
6       -3.637122000     -4.640895000     -1.298914000
1       -4.153681000     -5.594482000     -1.340611000
6       -9.268832000     -0.684367000      2.626199000
1       -9.564593000     -0.736764000      3.670559000
6       -9.794249000     -0.342964000      0.293311000
1      -10.529254000     -0.121279000     -0.474694000
6       -1.645804685     -1.828255000      4.955765685
1       -1.287702685     -1.148728000      5.723563685
6      -10.196550000     -0.409003000      1.648619000
1      -11.236573000     -0.242263000      1.912223000
6       -8.480240000     -0.550064000     -0.059570000
1       -8.186521000     -0.485303000     -1.100208000
6       -1.559394000     -3.210270000      5.139340000
1       -1.130302315     -3.611799000      6.049876315
1       -0.211399598     -0.091913750      2.625977728
6       -0.318596924      0.425891141      1.679008359
1        0.342516522      0.120575478      0.831212728
6       -0.956210207      1.637011641      1.576136370
6       -1.922125739      2.438860739      1.322918315
6       -2.196459054      3.861571054      1.242010315
6       -3.207859054      4.430413370      2.034663000
6       -3.491359685      5.788964370      1.926796000
1       -4.272706685      6.225093054      2.545779000
6       -2.787004000      6.585746685      1.021350000
1       -3.019674315      7.646569370      0.931440000
1       -1.244040315      6.627087685     -0.489726315
6       -1.786903000      6.019143685      0.227290000
6       -1.486940685      4.665712685      0.342397000
1       -0.729141315      4.218880685     -0.281643946
1       -3.756737370      3.811072054      2.726147000
8        3.124237946     -0.326346424      1.662464630

-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



