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

Ni_COD_2

1 1
29       2.900147190     -0.344925810     -0.091169810
26       6.971112190     -2.009207190      0.716843810
15       3.531540000     -2.417391810      0.301450000
6        5.256487000     -2.605565000     -0.244634000
6        5.988195000     -1.631997000     -1.043829000
6        7.281718000     -2.183028000     -1.324659190
1        8.059024000     -1.669464190     -1.875383190
6        7.360786000     -3.462910190     -0.724949190
1        8.228055000     -4.108354190     -0.726185190
6        6.127911000     -3.729152000     -0.061022190
1        5.895168000     -4.609764000      0.520140810
6        6.478610380     -1.276458190      2.583636000
1        5.475482380     -1.232868000      2.976314000
6        7.128628380     -0.267229190      1.817021810
1        6.700020380      0.678350810      1.511185000
6        8.430653190     -0.749422190      1.462831810
1        9.159370190     -0.228784380      0.852661810
6        8.578624190     -2.057489190      2.015643810
1        9.436499190     -2.699130380      1.897133620
6        7.374800190     -2.383543190      2.709782810
1        7.156692190     -3.319538190      3.204917810
8        6.437887190      0.318444000     -2.320874000
6        5.561490190     -0.311215000     -1.503881000
7        4.458847190      0.307914000     -1.258267000
6        4.432914190      1.522523000     -2.116396000
6        5.937164190      1.678211000     -2.523420000
1        6.007618190      1.877002000     -3.594582000
1        3.891546190      1.227120190     -3.019458000
6        2.583957000     -3.604350810     -0.727569000
6        3.129458000     -4.348021000     -1.777958000
1        4.193779000     -4.302543000     -1.986417000
6        2.301839000     -5.158674000     -2.567803810
1        2.731212000     -5.734619000     -3.382319810
6        0.934034000     -5.233385000     -2.300856810
1        0.293426000     -5.867162000     -2.906270810
6        0.386539000     -4.499031810     -1.246378810
1       -0.675287000     -4.551791810     -1.034371810
6        1.204800000     -3.680231810     -0.470552000
1        0.772628000     -3.100378810      0.338493000
6        3.399361000     -3.132993810      1.983277000
6        3.104337190     -2.257925810      3.040315000
1        2.981365190     -1.197418810      2.840078000
6        2.976476000     -2.744693810      4.342406000
1        2.758117190     -2.055358810      5.154094000
6        3.110205000     -4.112234810      4.592452000
1        2.999250000     -4.494035810      5.602880000
6        3.381181810     -4.993551810      3.538642000
1        3.471835810     -6.058623810      3.730532000
6        3.518696000     -4.502876000      2.238258000
1        3.694794000     -5.195227000      1.419894000
6        3.675412190      2.662535000     -1.480182000
6        2.491388190      3.099148000     -2.089015000
6        4.040709190      3.209038000     -0.242417000
6        1.669597000      4.036644810     -1.462347810
6        3.223501000      4.146836810      0.380667190
6        2.023258000      4.549888810     -0.213738810
1        2.193310190      2.669341190     -3.042916000
1        4.953034190      2.882851000      0.243576000
1        0.734356000      4.335310810     -1.928130810
1        3.496201000      4.537046620      1.358035190
1        1.356360810      5.219214429      0.318232380
6        6.768819190      2.664044000     -1.739460000
6        6.640010190      4.030253000     -2.016560000
6        7.618336190      2.252007000     -0.708120000
6        7.330441190      4.971841000     -1.260004810
6        8.308594190      3.195244000      0.056339000
6        8.161408190      4.557228000     -0.215823810
1        5.978938190      4.358368000     -2.819189810
1        7.747444190      1.193942000     -0.517049000
1        7.222202000      6.029192000     -1.478867810
1        8.963486190      2.864042000      0.857389000
1        8.701262000      5.291253000      0.378992190
1        5.418292810      0.625328810     -6.242222000
6        3.340750810      0.857860000     -5.709414000
6        4.594588810      0.242760000     -5.643399000
6        4.784336810     -0.866475000     -4.814446000
1        5.756958810     -1.344655000     -4.758141000
6        3.722126810     -1.361809810     -4.058258810
1        3.865039810     -2.223939810     -3.413937810
1        1.477807810     -2.302853620     -2.984724620
6        1.340839810     -1.257273620     -3.258695620
1        0.373485810     -1.121653620     -3.744860620
6        2.466681810     -0.744251810     -4.110621810
1        1.304118000      0.847891190     -4.975722810
6        2.280787810      0.365559190     -4.947540810
1        3.189092810      1.715916000     -6.357452000
8        1.276486000     -0.571193620     -1.965251620
6        0.527479000      0.548386380     -1.882766620
6       -0.744753000     -0.052273239      0.107278571
1       -1.621110000     -0.125074049     -0.539518429
1       -1.079865620      0.267644951      1.092253571
1       -0.292128190     -1.043622239      0.203530380
6        0.275230380      0.953097571     -0.437633620
1       -0.149837429      1.962644571     -0.462169620
7        1.471827380      0.925054190      0.425923380
6        1.401001571      1.702259000      1.455379571
1        0.565222571      2.400593190      1.562165761
6        2.346873761      1.738535810      2.576441380
6        3.692350761      1.330066810      2.511967000
1        4.111242571      0.989894000      1.570590810
1        5.548226951      1.123294810      3.582592620
6        4.504060951      1.411441620      3.642949810
6        3.984125141      1.875796429      4.855436000
1        4.624036331      1.932226429      5.732737810
6        2.651872141      2.280394429      4.927450380
1        2.241364331      2.654609429      5.862504380
6        1.839691951      2.232203620      3.797826380
1        0.812207951      2.581137810      3.857526761
28      -3.719203190      1.239680810      0.792954761
15      -4.640347810      0.818432000     -1.136382620
6       -7.128939810      1.379444571     -0.030696810
1       -6.543926810      1.816180761      0.771279190
6       -4.072277810     -0.865192000     -1.690507620
6       -5.092236620      2.377193620     -3.498939620
1       -6.134463620      2.084553620     -3.450237810
6       -4.182353620      1.919495000     -2.536055429
6       -6.468620810      0.790346190     -1.123187429
6       -3.060582620     -0.934214810     -2.692997429
1       -2.699222429     -0.024019810     -3.159319049
6       -7.222333810      0.216381000     -2.155315429
1       -6.726808620     -0.265992190     -2.990729239
6       -3.977687000     -3.308055000     -1.502470000
6       -4.522275000     -2.041708000     -1.084426810
6       -4.665623620      3.237181429     -4.511167810
1       -5.380820620      3.593581239     -5.244002000
6       -2.986368000     -3.348100000     -2.539337810
6       -2.542852620     -2.134493810     -3.103146620
1       -1.790171620     -2.160784810     -3.891262429
6       -2.843509810      2.343552190     -2.603837429
1       -2.135233810      2.027824380     -1.851324239
6       -9.265824810      0.818896380     -1.008162810
1      -10.350706810      0.818621571     -0.964554810
6       -8.522915810      1.395647571      0.021077190
1       -9.026151810      1.845870951      0.870948000
6       -8.614715810      0.229244190     -2.096544620
1       -9.194052620     -0.235885000     -2.888096620
6       -2.494327000     -4.605221810     -2.992332000
1       -1.759029810     -4.609327810     -3.792278810
6       -3.891805190     -5.748503000     -1.393467190
1       -4.239822190     -6.673920190     -0.950364380
6       -2.414952810      3.182952000     -3.626409620
1       -1.373941810      3.484607000     -3.667468429
6       -2.934937000     -5.778875000     -2.432478190
1       -2.553505000     -6.731083000     -2.788626190
6       -4.405649190     -4.551325000     -0.948133190
1       -5.161379190     -4.548336190     -0.171508190
6       -3.331981620      3.639049620     -4.579247810
1       -3.007441620      4.312551429     -5.371040810
15      -4.129842571     -0.671010571      1.904123380
6       -1.686757000     -1.403930000      3.039228810
1       -1.728970000     -0.423277000      3.503907620
6       -5.574383380     -1.636029380      1.223486000
6       -4.548270000     -1.113149190      4.694311380
1       -4.108693049     -2.088749000      4.553125380
6       -4.677985761     -0.229954571      3.611345190
6       -2.751624190     -1.849519190      2.239923000
6       -6.717047380     -1.755224571      2.071799810
1       -6.652145380     -1.444994761      3.102144000
6       -2.686310380     -3.136599190      1.696726000
1       -3.512973380     -3.515070380      1.112337190
6       -6.916214190     -2.569200190     -0.609882190
6       -5.664880190     -2.062428190     -0.108076000
6       -4.989588000     -0.730600380      5.963323380
1       -4.883875239     -1.420790000      6.800375380
6       -8.058503190     -2.630838380      0.254668620
6       -7.912033380     -2.234355571      1.601169810
1       -8.768340380     -2.301166761      2.271147620
6       -5.252133902      1.035867859      3.820976000
1       -5.336859472      1.732414669      2.993071810
6       -0.500577190     -3.480080190      2.680424810
1        0.376554810     -4.105210000      2.840685810
6       -0.572822000     -2.211428000      3.259738620
1        0.247901000     -1.848763000      3.874586429
6       -1.569259190     -3.943914190      1.906390000
1       -1.535140380     -4.937291190      1.468097000
6       -9.306224190     -3.080982190     -0.258067380
1      -10.159181190     -3.114131380      0.418829429
6       -8.314722000     -3.401554000     -2.432174380
1       -8.421567810     -3.699602810     -3.472825380
6       -5.694595902      1.410011859      5.089397000
1       -6.127612662      2.395579479      5.241521810
6       -9.439403000     -3.458956000     -1.570215571
1      -10.396671000     -3.797592000     -1.954494571
6       -7.093537000     -2.974600000     -1.962243380
1       -6.253516000     -2.927876000     -2.648226190
6       -5.562259951      0.526696239      6.163212190
1       -5.897806951      0.820108239      7.153193190
1       -2.703345184      2.025957620      3.769666479
6       -2.109436564      2.170665718      2.878323908
1       -1.166815233      1.630707761      2.814254620
8       -0.131042141      4.294824620      2.010860049
6       -2.661051331      2.686994233      1.746898000
6       -3.221388331      3.078813902      0.661379620
6       -3.287760141      4.262562141     -0.187097141
6       -2.132010951      5.044809951     -0.371908951
6       -2.161592761      6.137685761     -1.231852331
1       -1.269662571      6.741470571     -1.371192141
6       -3.341846380      6.469017571     -1.914158712
1       -3.359555190      7.319570380     -2.590772902
1       -5.409820380      5.954511761     -2.242996282
6       -4.493591571      5.703746761     -1.718568902
6       -4.467939951      4.607328951     -0.863122521
1       -5.352668141      3.995455141     -0.722134712
1       -1.231887331      4.786931141      0.182246620
6       -0.650678908      4.526512810      3.128070571
8       -1.108552534      3.682568190      3.970758092
8       -0.765396859      5.824406380      3.556042429
6       -0.268022853      6.823276000      2.660308528
1       -0.413212853      7.782334190      3.168691957
1        0.799408577      6.678042331      2.448064675
1       -0.825316945      6.819622479      1.712552049
8       -0.005865190      1.079771190     -2.834606620

-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





