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

Ni_COD_2

1 1
28      -4.500702000      0.937213000      1.585386000
15      -4.668223000      1.043761000     -0.616135000
6       -7.187756000      2.200707000     -0.418799000
1       -6.902680000      2.371174000      0.616271000
6       -4.256537000     -0.666016000     -1.195472000
6       -3.837197000      2.949063000     -2.563308000
1       -4.808761000      2.838219000     -3.028210000
6       -3.481208000      2.174878000     -1.448310000
6       -6.302991000      1.527199000     -1.272550000
6       -2.888461000     -0.926440000     -1.481390000
1       -2.161826000     -0.126110000     -1.478120000
6       -6.679035000      1.286224000     -2.602918000
1       -6.015570000      0.737233000     -3.263342000
6       -4.728706000     -3.058501000     -1.425229000
6       -5.170670000     -1.721496000     -1.141028000
6       -2.956366000      3.910234000     -3.060592000
1       -3.247419000      4.511933000     -3.916406000
6       -3.345223000     -3.297629000     -1.711812000
6       -2.445961000     -2.204278000     -1.719260000
1       -1.390482000     -2.377243000     -1.904596000
6       -2.222836000      2.362051000     -0.854094000
1       -1.943569000      1.772157000      0.014394000
6       -8.792943000      2.393318000     -2.215638000
1       -9.760776000      2.723177000     -2.580812000
6       -8.427873000      2.633943000     -0.889793000
1       -9.109221000      3.150700000     -0.220674000
6       -7.918509000      1.717838000     -3.070779000
1       -8.209270000      1.506715000     -4.094660000
6       -2.902548000     -4.622385000     -1.970515000
1       -1.850174000     -4.783484000     -2.186605000
6       -5.153886000     -5.446376000     -1.674079000
1       -5.847424000     -6.281902000     -1.660017000
6       -1.354723000      3.332288000     -1.347715000
1       -0.405780000      3.500088000     -0.854242000
6       -3.785998000     -5.676566000     -1.955979000
1       -3.439040000     -6.685073000     -2.159996000
6       -5.611972000     -4.175508000     -1.410642000
1       -6.660054000     -4.019857000     -1.185766000
6       -1.724133000      4.116393000     -2.440711000
1       -1.056925000      4.890033000     -2.807591000
15      -5.690944000     -0.924420000      1.836398000
6       -3.365676000     -2.437280000      1.945807000
1       -2.868204000     -1.475762000      1.928832000
6       -6.980422000     -1.203134000      0.538631000
6       -6.856112000     -1.840130000      4.282559000
1       -6.426284000     -2.813883000      4.076459000
6       -6.659976000     -0.777468000      3.392125000
6       -4.764091000     -2.492994000      1.912471000
6       -8.351631000     -1.008963000      0.860214000
1       -8.640117000     -0.793550000      1.881259000
6       -5.411646000     -3.738077000      1.869786000
1       -6.494155000     -3.789406000      1.798440000
6       -7.610574000     -1.596940000     -1.791751000
6       -6.607602000     -1.504537000     -0.771726000
6       -7.595969000     -1.646514000      5.452274000
1       -7.738472000     -2.475614000      6.138820000
6       -8.982620000     -1.360999000     -1.455989000
6       -9.320983000     -1.083810000     -0.109017000
1      -10.363782000     -0.923156000      0.150624000
6       -7.206408000      0.482484000      3.696040000
1       -7.033446000      1.318736000      3.022414000
6       -3.264222000     -4.851867000      1.915349000
1       -2.683591000     -5.769309000      1.902617000
6       -2.618467000     -3.615457000      1.948583000
1       -1.535646000     -3.552911000      1.959397000
6       -4.660450000     -4.911779000      1.878349000
1       -5.163261000     -5.872614000      1.831527000
6       -9.967869000     -1.393224000     -2.478400000
1      -11.004259000     -1.209509000     -2.208712000
6       -8.264606000     -1.887172000     -4.121355000
1       -7.995928000     -2.090862000     -5.153562000
6       -7.950877000      0.669861000      4.858687000
1       -8.367988000      1.647239000      5.081693000
6       -9.619147000     -1.646786000     -3.784865000
1      -10.379211000     -1.666934000     -4.559959000
6       -7.287397000     -1.866121000     -3.152127000
1       -6.254286000     -2.048149000     -3.423485000
6       -8.147317000     -0.397631000      5.740002000
1       -8.721053000     -0.252401000      6.650230000
1       -4.554781000      0.634405000      4.312502000
6       -3.784932000      0.788920000      3.561978000
1       -2.917550000      0.134224000      3.607841000
6       -3.618811000      2.031258000      2.996354000
6       -3.727819000      2.811204000      2.007450000
6       -3.399373000      4.086308000      1.414600000
6       -2.175626000      4.703553000      1.738168000
6       -1.814513000      5.904991000      1.136086000
1       -0.856478000      6.357044000      1.373296000
6       -2.668959000      6.508028000      0.209167000
1       -2.383994000      7.442108000     -0.266231000
1       -4.551175000      6.368275000     -0.835502000
6       -3.888685000      5.905768000     -0.110466000
6       -4.253586000      4.701325000      0.485482000
1       -5.187642000      4.217945000      0.219082000
1       -1.504428000      4.220842000      2.439335000
29       4.133926000     -1.056029000     -0.187168000
26       7.885171000      1.439645000      0.316956000
15       6.267195000     -1.544199000     -0.587959000
6        7.157138000      0.003361000     -0.974606000
6        6.532465000      1.290662000     -1.222466000
6        7.563045000      2.223339000     -1.578288000
1        7.402205000      3.270626000     -1.787397000
6        8.806561000      1.539372000     -1.549486000
1        9.776795000      1.983467000     -1.724081000
6        8.563265000      0.185835000     -1.177315000
1        9.314116000     -0.576490000     -1.026836000
6        7.114598000      1.206892000      2.216718000
1        6.230032000      0.624884000      2.431196000
6        7.154266000      2.593464000      1.871081000
1        6.307460000      3.260014000      1.787065000
6        8.509369000      2.944709000      1.599941000
1        8.860215000      3.913026000      1.270418000
6        9.310639000      1.778346000      1.784756000
1       10.376515000      1.708058000      1.616316000
6        8.451846000      0.706516000      2.166984000
1        8.747387000     -0.318857000      2.334749000
8        4.821905000      2.919417000     -1.487704000
6        5.125649000      1.657345000     -1.096908000
7        4.151118000      0.938966000     -0.655955000
6        2.927947000      1.759822000     -0.659110000
6        3.366395000      3.010091000     -1.509224000
1        3.059495000      2.836364000     -2.544822000
1        2.142646000      1.218236000     -1.192594000
6        6.387400000     -2.534299000     -2.133782000
6        7.262331000     -2.258596000     -3.192916000
1        7.938603000     -1.412142000     -3.137790000
6        7.259795000     -3.063802000     -4.335027000
1        7.940181000     -2.840194000     -5.151684000
6        6.388686000     -4.150080000     -4.427594000
1        6.389819000     -4.774112000     -5.316507000
6        5.509580000     -4.428321000     -3.376880000
1        4.822521000     -5.266709000     -3.447607000
6        5.502427000     -3.620300000     -2.242031000
1        4.796863000     -3.813589000     -1.438612000
6        7.387716000     -2.400537000      0.586336000
6        7.026359000     -2.412866000      1.940919000
1        6.091474000     -1.960751000      2.252772000
6        7.867182000     -2.999903000      2.888324000
1        7.572828000     -3.000776000      3.933080000
6        9.070198000     -3.585344000      2.488025000
1        9.724452000     -4.043729000      3.223849000
6        9.424628000     -3.597634000      1.135116000
1       10.350752000     -4.069299000      0.819592000
6        8.584965000     -3.013799000      0.186194000
1        8.851663000     -3.048701000     -0.866373000
6        2.467010000      2.042406000      0.756059000
6        1.107454000      2.002383000      1.067583000
6        3.385610000      2.354419000      1.766474000
6        0.665009000      2.278144000      2.364352000
6        2.949089000      2.648566000      3.057227000
6        1.584259000      2.611815000      3.360123000
1        0.396935000      1.711253000      0.304049000
1        4.444465000      2.340470000      1.539734000
1       -0.393091000      2.191989000      2.585578000
1        3.672691000      2.899861000      3.827834000
1        1.244210000      2.828048000      4.368843000
6        2.897532000      4.360327000     -1.050818000
6        1.722053000      4.884128000     -1.598528000
6        3.564494000      5.075433000     -0.049881000
6        1.193355000      6.085686000     -1.124516000
6        3.046363000      6.284145000      0.413201000
6        1.854022000      6.787193000     -0.114389000
1        1.219461000      4.338823000     -2.392285000
1        4.489764000      4.682726000      0.356751000
1        0.270277000      6.475387000     -1.542914000
1        3.571723000      6.833443000      1.188849000
1        1.451131000      7.727868000      0.249774000
1        0.214227000      3.191510000     -4.396863000
6       -0.512400000      1.209693000     -3.967719000
6        0.468158000      2.138090000     -4.328002000
6        1.766482000      1.706140000     -4.610315000
1        2.528339000      2.423193000     -4.904498000
6        2.087857000      0.349575000     -4.519424000
1        3.103739000      0.014141000     -4.705616000
1        2.469095000     -2.250530000     -4.391882000
6        1.430954000     -2.060070000     -4.109216000
1        0.767612000     -2.643218000     -4.752689000
6        1.105882000     -0.587237000     -4.182705000
1       -0.961886000     -0.867572000     -3.646483000
6       -0.195107000     -0.146137000     -3.909049000
1       -1.520002000      1.543119000     -3.742611000
8        1.184255000     -2.607221000     -2.788123000
6        2.061771000     -2.218136000     -1.827767000
6        0.867969000     -3.892258000     -0.307627000
1        0.212444000     -3.846907000      0.566699000
1        1.532604000     -4.760068000     -0.190053000
1        0.241052000     -4.066320000     -1.181285000
6        1.648641000     -2.597077000     -0.476579000
7        2.635520000     -2.261587000      0.502637000
6        2.623562000     -2.825141000      1.664075000
1        1.961645000     -3.666754000      1.871508000
6        3.428270000     -2.346847000      2.792987000
6        3.660549000     -0.972207000      2.981569000
1        3.222521000     -0.259635000      2.291684000
1        4.559752000      0.536307000      4.215102000
6        4.409658000     -0.528750000      4.070123000
6        4.942840000     -1.445875000      4.981296000
1        5.529516000     -1.097131000      5.825940000
6        4.696572000     -2.811975000      4.813803000
1        5.096559000     -3.528607000      5.525146000
6        3.931768000     -3.257861000      3.736309000
1        3.740500000     -4.320186000      3.608055000
8        3.040767000     -1.521705000     -2.111289000
1        0.701471000     -1.588755000     -0.272939000
8       -0.161614000     -0.724762000     -0.111258000
6       -0.589042000     -0.614455000      1.095376000
8        0.032966000     -1.477482000      1.961213000
8       -1.461928000      0.163635000      1.495703000
1       -0.051656000     -0.209587000      3.614766000
6       -0.189725000     -1.262433000      3.360026000
1       -1.192853000     -1.585905000      3.654080000
1        0.559316000     -1.868852000      3.871061000

-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






