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

Ni_COD_2

1 1
29       2.909951908     -0.335121092     -0.081365092
26       6.980916908     -2.019011908      0.707039092
15       3.531540000     -2.407587092      0.301450000
6        5.256487000     -2.605565000     -0.244634000
6        5.988195000     -1.631997000     -1.043829000
6        7.281718000     -2.183028000     -1.334463908
1        8.059024000     -1.679268908     -1.885187908
6        7.360786000     -3.472714908     -0.734753908
1        8.228055000     -4.118158908     -0.735989908
6        6.127911000     -3.729152000     -0.070826908
1        5.895168000     -4.609764000      0.510336092
6        6.498219816     -1.286262908      2.583636000
1        5.495091816     -1.232868000      2.976314000
6        7.148237816     -0.277033908      1.807217092
1        6.719629816      0.668546092      1.511185000
6        8.440457908     -0.759226908      1.453027092
1        9.169174908     -0.248393816      0.842857092
6        8.588428908     -2.067293908      2.005839092
1        9.446303908     -2.718739816      1.877524184
6        7.384604908     -2.393347908      2.699978092
1        7.166496908     -3.329342908      3.195113092
8        6.447691908      0.318444000     -2.320874000
6        5.571294908     -0.311215000     -1.503881000
7        4.468651908      0.307914000     -1.258267000
6        4.442718908      1.522523000     -2.116396000
6        5.946968908      1.678211000     -2.523420000
1        6.017422908      1.877002000     -3.594582000
1        3.901350908      1.236924908     -3.019458000
6        2.583957000     -3.594546092     -0.727569000
6        3.129458000     -4.348021000     -1.777958000
1        4.193779000     -4.302543000     -1.986417000
6        2.301839000     -5.158674000     -2.557999092
1        2.731212000     -5.734619000     -3.372515092
6        0.934034000     -5.233385000     -2.291052092
1        0.293426000     -5.867162000     -2.896466092
6        0.386539000     -4.489227092     -1.236574092
1       -0.675287000     -4.541987092     -1.024567092
6        1.204800000     -3.670427092     -0.470552000
1        0.772628000     -3.090574092      0.338493000
6        3.399361000     -3.123189092      1.983277000
6        3.114141908     -2.248121092      3.040315000
1        2.991169908     -1.187614092      2.840078000
6        2.976476000     -2.734889092      4.342406000
1        2.767921908     -2.045554092      5.154094000
6        3.110205000     -4.102430092      4.592452000
1        2.999250000     -4.484231092      5.602880000
6        3.371377092     -4.983747092      3.538642000
1        3.462031092     -6.048819092      3.730532000
6        3.518696000     -4.502876000      2.238258000
1        3.694794000     -5.195227000      1.419894000
6        3.685216908      2.662535000     -1.480182000
6        2.501192908      3.099148000     -2.089015000
6        4.050513908      3.209038000     -0.242417000
6        1.669597000      4.026840092     -1.452543092
6        3.223501000      4.137032092      0.390471908
6        2.023258000      4.540084092     -0.203934092
1        2.203114908      2.679145908     -3.042916000
1        4.962838908      2.882851000      0.243576000
1        0.734356000      4.325506092     -1.918326092
1        3.496201000      4.517437184      1.367839908
1        1.346556092      5.189800275      0.337841816
6        6.778623908      2.664044000     -1.739460000
6        6.649814908      4.030253000     -2.016560000
6        7.628140908      2.252007000     -0.708120000
6        7.340245908      4.971841000     -1.250200092
6        8.318398908      3.195244000      0.056339000
6        8.171212908      4.557228000     -0.206019092
1        5.988742908      4.358368000     -2.809385092
1        7.757248908      1.193942000     -0.517049000
1        7.222202000      6.029192000     -1.469063092
1        8.973290908      2.864042000      0.857389000
1        8.701262000      5.291253000      0.388796908
1        5.408488092      0.615524092     -6.242222000
6        3.330946092      0.857860000     -5.709414000
6        4.584784092      0.242760000     -5.643399000
6        4.774532092     -0.866475000     -4.814446000
1        5.747154092     -1.344655000     -4.758141000
6        3.712322092     -1.352005092     -4.048454092
1        3.855235092     -2.214135092     -3.404133092
1        1.468003092     -2.283244184     -2.965115184
6        1.331035092     -1.237664184     -3.239086184
1        0.363681092     -1.102044184     -3.725251184
6        2.456877092     -0.734447092     -4.100817092
1        1.304118000      0.857695908     -4.965918092
6        2.270983092      0.375363908     -4.937736092
1        3.179288092      1.715916000     -6.357452000
8        1.276486000     -0.551584184     -1.945642184
6        0.527479000      0.567995816     -1.863157184
6       -0.744753000     -0.013054367      0.136692725
1       -1.621110000     -0.076050459     -0.510104275
1       -1.060256184      0.316668541      1.121667725
1       -0.301932908     -1.004403367      0.223139816
6        0.294839816      0.982511725     -0.418024184
1       -0.120423275      1.992058725     -0.442560184
7        1.491436816      0.934858908      0.445532816
6        1.430415725      1.702259000      1.484793725
1        0.594636725      2.410397908      1.601384633
6        2.386092633      1.728731092      2.596050816
6        3.731569633      1.320262092      2.511967000
1        4.140656725      0.989894000      1.560786092
1        5.597250541      1.113490092      3.562983184
6        4.553084541      1.391832184      3.633145092
6        4.042953449      1.846382275      4.855436000
1        4.692669357      1.902812275      5.722933092
6        2.710700449      2.250980275      4.947059816
1        2.309997357      2.625195275      5.882113816
6        1.888715541      2.212594184      3.817435816
1        0.861231541      2.571333092      3.896745633
28      -3.729007908      1.229876092      0.832173633
15      -4.630543092      0.818432000     -1.116773184
6       -7.119135092      1.408858725     -0.020892092
1       -6.534122092      1.855399633      0.781083908
6       -4.062473092     -0.865192000     -1.670898184
6       -5.072627184      2.357584184     -3.479330184
1       -6.114854184      2.064944184     -3.440433092
6       -4.162744184      1.919495000     -2.506641275
6       -6.458816092      0.800150908     -1.093773275
6       -3.040973184     -0.924410092     -2.663583275
1       -2.669808275     -0.014215092     -3.110295459
6       -7.212529092      0.216381000     -2.125901275
1       -6.707199184     -0.275796908     -2.951510367
6       -3.977687000     -3.308055000     -1.502470000
6       -4.522275000     -2.041708000     -1.074622092
6       -4.646014184      3.207767275     -4.501363092
1       -5.361211184      3.554362367     -5.244002000
6       -2.986368000     -3.348100000     -2.529533092
6       -2.523243184     -2.124689092     -3.083537184
1       -1.770562184     -2.150980092     -3.861848275
6       -2.833705092      2.353356908     -2.574423275
1       -2.125429092      2.047433816     -1.812105367
6       -9.256020092      0.838505816     -0.998358092
1      -10.340902092      0.848035725     -0.954750092
6       -8.513111092      1.425061725      0.030881908
1       -9.016347092      1.894894541      0.870948000
6       -8.604911092      0.239048908     -2.076935184
1       -9.174443184     -0.235885000     -2.868487184
6       -2.494327000     -4.595417092     -2.992332000
1       -1.749225092     -4.599523092     -3.782474092
6       -3.901609908     -5.748503000     -1.403271908
1       -4.249626908     -6.683724908     -0.969973816
6       -2.405148092      3.182952000     -3.606800184
1       -1.364137092      3.484607000     -3.638054275
6       -2.934937000     -5.778875000     -2.442282908
1       -2.553505000     -6.731083000     -2.798430908
6       -4.415453908     -4.551325000     -0.957937908
1       -5.171183908     -4.558140908     -0.181312908
6       -3.312372184      3.619440184     -4.569443092
1       -2.987832184      4.283137275     -5.361236092
15      -4.159256725     -0.700424725      1.923732816
6       -1.686757000     -1.403930000      3.029424092
1       -1.728970000     -0.423277000      3.484298184
6       -5.593992816     -1.655638816      1.223486000
6       -4.548270000     -1.122953908      4.713920816
1       -4.059669459     -2.088749000      4.572734816
6       -4.717204633     -0.259368725      3.621149908
6       -2.761428908     -1.859323908      2.239923000
6       -6.736656816     -1.784638725      2.061995092
1       -6.671754816     -1.484213633      3.102144000
6       -2.705919816     -3.146403908      1.696726000
1       -3.532582816     -3.534679816      1.122141908
6       -6.926018908     -2.579004908     -0.619686908
6       -5.674684908     -2.072232908     -0.108076000
6       -4.989588000     -0.750209816      5.982932816
1       -4.844656367     -1.420790000      6.819984816
6       -8.068307908     -2.650447816      0.235059184
6       -7.931642816     -2.263769725      1.591365092
1       -8.787949816     -2.340385633      2.251538184
6       -5.350181082      0.977039551      3.820976000
1       -5.464320807      1.663781643      2.983267092
6       -0.510381908     -3.489884908      2.670620092
1        0.366750092     -4.105210000      2.830881092
6       -0.572822000     -2.211428000      3.240129184
1        0.247901000     -1.848763000      3.845172275
6       -1.579063908     -3.953718908      1.906390000
1       -1.554749816     -4.947095908      1.468097000
6       -9.316028908     -3.090786908     -0.277676816
1      -10.168985908     -3.133740816      0.389415275
6       -8.314722000     -3.401554000     -2.451783816
1       -8.411763092     -3.689798092     -3.492434816
6       -5.792643082      1.351183551      5.089397000
1       -6.264878715      2.317141734      5.231717092
6       -9.439403000     -3.458956000     -1.599629725
1      -10.396671000     -3.797592000     -1.983908725
6       -7.093537000     -2.974600000     -1.981852816
1       -6.253516000     -2.927876000     -2.658030908
6       -5.611283541      0.487477367      6.173016908
1       -5.946830541      0.780889367      7.162997908
1       -2.919048980      2.006348184      3.691228734
6       -2.344749797      2.053009102      2.770472010
1       -1.333495439      1.669926633      2.794645184
8       -0.189870449      4.275215184      1.961836459
6       -2.729684357      2.853674439      1.746898000
6       -3.290021357      3.176861082      0.641770184
6       -3.346588449      4.321390449     -0.245925449
6       -2.181034541      5.093833541     -0.420932541
6       -2.200811633      6.176904633     -1.300485357
1       -1.299076725      6.770884725     -1.430020449
6       -3.361455816      6.498431725     -2.002401174
1       -3.369359908      7.339179816     -2.688820082
1       -5.429429816      5.993730633     -2.360652898
6       -4.523005725      5.742965633     -1.816616082
6       -4.516963541      4.656352541     -0.941560266
1       -5.411496449      4.054283449     -0.810377174
1       -1.300520357      4.845759449      0.162637184
6       -0.542827010      4.516708092      3.157484725
8       -0.775192121      3.692372908      4.078609990
8       -0.706568551      5.844015816      3.526628275
6       -0.415093623      6.823276000      2.532847193
1       -0.560283623      7.792138908      3.011816469
1        0.622923653      6.746675357      2.173532571
1       -1.080239613      6.741184734      1.663528459
8       -0.015669908      1.089575908     -2.814997184

-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






