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

Ni_COD_2

1 1
29       2.900277000     -0.345521000     -0.086179000
26       6.972531000     -2.007857000      0.722596000
15       3.529682000     -2.415658000      0.309352000
6        5.255669000     -2.607236000     -0.233898000
6        5.986344000     -1.635278000     -1.035995000
6        7.281507000     -2.184592000     -1.317710000
1        8.058495000     -1.676559000     -1.869395000
6        7.362577000     -3.466774000     -0.712579000
1        8.231264000     -4.110301000     -0.709943000
6        6.129317000     -3.728094000     -0.049407000
1        5.897680000     -4.606838000      0.535020000
6        6.481077000     -1.269450000      2.591156000
1        5.477474000     -1.222905000      2.982879000
6        7.128339000     -0.261046000      1.816148000
1        6.696970000      0.682045000      1.511386000
6        8.427275000     -0.740333000      1.464882000
1        9.154829000     -0.224666000      0.853344000
6        8.579163000     -2.045716000      2.022918000
1        9.439291000     -2.689940000      1.902638000
6        7.375888000     -2.373073000      2.717360000
1        7.160499000     -3.307846000      3.215978000
8        6.438329000      0.310973000     -2.320292000
6        5.562457000     -0.317196000     -1.501731000
7        4.458404000      0.300762000     -1.259398000
6        4.430858000      1.512237000     -2.121770000
6        5.935086000      1.668855000     -2.528961000
1        6.005519000      1.863112000     -3.600945000
1        3.889989000      1.218093000     -3.023917000
6        2.585165000     -3.606871000     -0.717409000
6        3.132786000     -4.357031000     -1.765593000
1        4.197335000     -4.310881000     -1.972799000
6        2.306878000     -5.169853000     -2.550068000
1        2.737812000     -5.746845000     -3.363014000
6        0.938737000     -5.245079000     -2.284923000
1        0.299331000     -5.880085000     -2.890353000
6        0.389262000     -4.504543000     -1.232311000
1       -0.672843000     -4.557704000     -1.021866000
6        1.205813000     -3.683782000     -0.461773000
1        0.772085000     -3.103008000      0.345761000
6        3.396969000     -3.126139000      1.993247000
6        3.104569000     -2.248262000      3.047275000
1        2.979684000     -1.188662000      2.843471000
6        2.971543000     -2.731146000      4.350769000
1        2.756300000     -2.039704000      5.160170000
6        3.107253000     -4.097678000      4.605206000
1        2.996011000     -4.476514000      5.616715000
6        3.375429000     -4.981865000      3.554364000
1        3.467451000     -6.046202000      3.749627000
6        3.518239000     -4.500002000      2.252596000
1        3.696063000     -5.194609000      1.436521000
6        3.672128000      2.653727000     -1.489586000
6        2.488449000      3.088205000     -2.100589000
6        4.036904000      3.204687000     -0.253626000
6        1.661868000      4.023868000     -1.473254000
6        3.215081000      4.140660000      0.370134000
6        2.015716000      4.542407000     -0.226902000
1        2.190590000      2.659651000     -3.052881000
1        4.948849000      2.879965000      0.234068000
1        0.726951000      4.321166000     -1.940525000
1        3.487468000      4.529859000      1.346010000
1        1.345368000      5.206155000      0.306511000
6        6.764582000      2.659620000     -1.748989000
6        6.634267000      4.024275000     -2.032905000
6        7.613317000      2.253762000     -0.714551000
6        7.322493000      4.970501000     -1.275123000
6        8.301375000      3.201633000      0.046127000
6        8.152720000      4.562103000     -0.227912000
1        5.973788000      4.347600000     -2.833006000
1        7.743508000      1.196821000     -0.518116000
1        7.208188000      6.026616000     -1.499323000
1        8.955728000      2.875234000      0.849588000
1        8.685942000      5.299731000      0.363927000
1        5.414011000      0.599079000     -6.244073000
6        3.335408000      0.834353000     -5.714405000
6        4.590332000      0.221851000     -5.644984000
6        4.781184000     -0.884425000     -4.812332000
1        5.754614000     -1.360652000     -4.753459000
6        3.719001000     -1.374367000     -4.050865000
1        3.862771000     -2.234248000     -3.403737000
1        1.475294000     -2.311235000     -2.971899000
6        1.336652000     -1.266785000     -3.249247000
1        0.369461000     -1.134588000     -3.736696000
6        2.462438000     -0.759352000     -4.106605000
1        1.302873000      0.827812000     -4.978221000
6        2.275446000      0.347438000     -4.947285000
1        3.182858000      1.690033000     -6.365370000
8        1.274739000     -0.576772000     -1.957972000
6        0.523945000      0.541955000     -1.880020000
6       -0.747413000     -0.047161000      0.116838000
1       -1.623802000     -0.119462000     -0.529332000
1       -1.073427000      0.279957000      1.100812000
1       -0.296323000     -1.036655000      0.211112000
6        0.278739000      0.955111000     -0.436402000
1       -0.145598000      1.962823000     -0.464573000
7        1.474747000      0.924629000      0.428315000
6        1.406190000      1.702150000      1.458363000
1        0.569437000      2.404269000      1.565021000
6        2.353819000      1.740395000      2.576951000
6        3.699383000      1.331525000      2.508602000
1        4.115688000      0.991062000      1.565194000
1        5.557183000      1.129606000      3.575454000
6        4.512961000      1.413597000      3.636491000
6        3.994709000      1.879352000      4.850059000
1        4.637025000      1.940123000      5.723961000
6        2.662177000      2.284348000      4.926293000
1        2.254022000      2.662896000      5.858441000
6        1.848425000      2.235218000      3.794574000
1        0.821055000      2.588469000      3.860099000
28      -3.717580000      1.238002000      0.800683000
15      -4.635245000      0.815955000     -1.133413000
6       -7.122880000      1.388682000     -0.028844000
1       -6.536809000      1.830447000      0.772329000
6       -4.069170000     -0.869742000     -1.683528000
6       -5.089179000      2.365450000     -3.495331000
1       -6.132280000      2.076704000     -3.446317000
6       -4.176016000      1.913267000     -2.532690000
6       -6.463708000      0.791232000     -1.112907000
6       -3.055768000     -0.938522000     -2.684007000
1       -2.692108000     -0.030487000     -3.146761000
6       -7.218585000      0.211526000     -2.143780000
1       -6.718880000     -0.274597000     -2.975454000
6       -3.976820000     -3.311557000     -1.492530000
6       -4.521290000     -2.043428000     -1.074653000
6       -4.664643000      3.219666000     -4.514201000
1       -5.382424000      3.574477000     -5.247887000
6       -2.988036000     -3.356419000     -2.526697000
6       -2.537737000     -2.140503000     -3.093872000
1       -1.787551000     -2.170318000     -3.879318000
6       -2.840888000      2.337469000     -2.607371000
1       -2.130016000      2.023635000     -1.853633000
6       -9.260813000      0.820155000     -1.002268000
1      -10.345618000      0.822984000     -0.956462000
6       -8.516784000      1.402551000      0.025775000
1       -9.019087000      1.861299000      0.872013000
6       -8.610893000      0.227146000     -2.087283000
1       -9.186125000     -0.243461000     -2.877917000
6       -2.495836000     -4.610633000     -2.978839000
1       -1.757363000     -4.618490000     -3.775492000
6       -3.893759000     -5.751417000     -1.375640000
1       -4.240118000     -6.679712000     -0.931777000
6       -2.414411000      3.170761000     -3.636663000
1       -1.372524000      3.468871000     -3.677851000
6       -2.934210000     -5.786641000     -2.416614000
1       -2.552799000     -6.740450000     -2.768491000
6       -4.407515000     -4.552241000     -0.935568000
1       -5.161372000     -4.550548000     -0.157115000
6       -3.329801000      3.621217000     -4.589320000
1       -3.006913000      4.289041000     -5.382390000
15      -4.140418000     -0.674598000      1.914010000
6       -1.688407000     -1.390531000      3.049623000
1       -1.735920000     -0.410937000      3.511111000
6       -5.579926000     -1.639355000      1.229369000
6       -4.550571000     -1.091926000      4.706282000
1       -4.093191000     -2.066612000      4.569854000
6       -4.692989000     -0.222700000      3.613983000
6       -2.753420000     -1.842547000      2.249601000
6       -6.721628000     -1.760869000      2.074378000
1       -6.655632000     -1.451528000      3.108434000
6       -2.686574000     -3.128478000      1.704545000
1       -3.509108000     -3.513292000      1.120268000
6       -6.919020000     -2.574203000     -0.604084000
6       -5.667042000     -2.065384000     -0.100715000
6       -4.989845000     -0.705403000      5.973234000
1       -4.869920000     -1.382775000      6.813454000
6       -8.060189000     -2.638294000      0.257163000
6       -7.917095000     -2.241998000      1.607061000
1       -8.772593000     -2.311509000      2.273357000
6       -5.287757000      1.033518000      3.812687000
1       -5.381310000      1.722124000      2.976659000
6       -0.499291000     -3.467498000      2.692708000
1        0.378880000     -4.085391000      2.855968000
6       -0.573010000     -2.195006000      3.268773000
1        0.243801000     -1.830962000      3.883096000
6       -1.563314000     -3.933071000      1.918288000
1       -1.529503000     -4.925755000      1.478714000
6       -9.308433000     -3.085613000     -0.252411000
1      -10.160488000     -3.121677000      0.420776000
6       -8.314773000     -3.408180000     -2.426717000
1       -8.417919000     -3.704654000     -3.466284000
6       -5.728139000      1.416799000      5.079222000
1       -6.173761000      2.396489000      5.221556000
6       -9.438277000     -3.463157000     -1.568076000
1      -10.395950000     -3.803402000     -1.949934000
6       -7.093131000     -2.979158000     -1.959853000
1       -6.254138000     -2.934207000     -2.642233000
6       -5.578195000      0.547315000      6.162082000
1       -5.912198000      0.847716000      7.150499000
1       -2.790747000      2.030750000      3.730542000
6       -2.199603000      2.129823000      2.829422000
1       -1.230334000      1.652230000      2.808287000
8       -0.147263000      4.293570000      1.989165000
6       -2.679126000      2.754734000      1.735985000
6       -3.234623000      3.117339000      0.639294000
6       -3.289864000      4.283215000     -0.227429000
6       -2.126097000      5.055132000     -0.409546000
6       -2.146549000      6.142817000     -1.279894000
1       -1.246755000      6.736914000     -1.416166000
6       -3.316427000      6.475079000     -1.970031000
1       -3.326126000      7.320532000     -2.651821000
1       -5.387604000      5.975817000     -2.309477000
6       -4.476550000      5.720676000     -1.776836000
6       -4.464464000      4.629121000     -0.911522000
1       -5.356723000      4.026364000     -0.774015000
1       -1.236287000      4.798925000      0.158075000
6       -0.606045000      4.537453000      3.133509000
8       -0.980046000      3.706800000      4.010260000
8       -0.739441000      5.849604000      3.529778000
6       -0.314021000      6.833493000      2.592153000
1       -0.459614000      7.799295000      3.081678000
1        0.743131000      6.710009000      2.329272000
1       -0.906531000      6.794635000      1.671220000
8       -0.013114000      1.065249000     -2.834202000

-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






