%nprocshared=24
%mem=120GB
#p opt=(TS,Cartes,CalcFC,NoEigenTest) freq=NoRaman B3LYP gen pseudo=read scrf=(smd,solvent=Dichloromethane) empiricaldispersion=gd3

Ni_COD_2

0 1
29       0.269840000     -0.904202000      0.143841000
26       2.978941000      2.537017000     -0.539341000
15       2.339133000     -0.882260000     -0.678791000
6        2.618598000      0.738937000     -1.472307000
6        1.577897000      1.703718000     -1.784459000
6        2.190952000      2.819737000     -2.444693000
1        1.673490000      3.712018000     -2.767046000
6        3.585429000      2.565384000     -2.538954000
1        4.326017000      3.241550000     -2.944694000
6        3.849787000      1.296702000     -1.947511000
1        4.822618000      0.839360000     -1.837711000
6        2.679617000      2.322581000      1.493066000
1        2.189108000      1.468798000      1.937698000
6        2.038131000      3.511501000      1.030417000
1        0.978002000      3.719646000      1.065041000
6        3.033269000      4.357830000      0.455027000
1        2.856505000      5.313646000     -0.020459000
6        4.293705000      3.694183000      0.566789000
1        5.239639000      4.059386000      0.188982000
6        4.075946000      2.437115000      1.208191000
1        4.823634000      1.679752000      1.399072000
8       -0.632277000      2.512480000     -2.119000000
6        0.159602000      1.653453000     -1.435862000
7       -0.410257000      0.912140000     -0.553314000
6       -1.857463000      1.183243000     -0.577821000
6       -1.972093000      2.427864000     -1.544816000
1       -2.654435000      2.191847000     -2.362694000
1       -2.342786000      0.324306000     -1.049774000
6        2.471203000     -2.095024000     -2.058601000
6        3.020449000     -1.811891000     -3.316682000
1        3.425033000     -0.827592000     -3.528712000
6        3.041879000     -2.793451000     -4.312253000
1        3.466551000     -2.562297000     -5.285305000
6        2.520062000     -4.063829000     -4.059444000
1        2.535129000     -4.823344000     -4.836170000
6        1.969737000     -4.353539000     -2.806457000
1        1.551969000     -5.336401000     -2.606700000
6        1.938057000     -3.372882000     -1.816101000
1        1.479474000     -3.586063000     -0.854193000
6        3.867682000     -1.153649000      0.305258000
6        3.773723000     -1.049401000      1.700942000
1        2.812553000     -0.849303000      2.162516000
6        4.910602000     -1.203311000      2.497836000
1        4.822806000     -1.119195000      3.576946000
6        6.147400000     -1.472977000      1.906828000
1        7.031664000     -1.595893000      2.525904000
6        6.243698000     -1.601864000      0.516915000
1        7.201161000     -1.827942000      0.055814000
6        5.109120000     -1.448287000     -0.281316000
1        5.187379000     -1.566685000     -1.358098000
6       -2.417086000      1.357537000      0.815601000
6       -3.654333000      0.801420000      1.150160000
6       -1.710789000      2.082650000      1.785769000
6       -4.186728000      0.975220000      2.431700000
6       -2.239543000      2.261058000      3.063267000
6       -3.483400000      1.709215000      3.388633000
1       -4.187799000      0.201461000      0.419995000
1       -0.739569000      2.494249000      1.535698000
1       -5.130347000      0.502323000      2.682039000
1       -1.681738000      2.826728000      3.804697000
1       -3.895459000      1.842496000      4.385209000
6       -2.349228000      3.741933000     -0.907137000
6       -3.702615000      4.007152000     -0.659877000
6       -1.384323000      4.670615000     -0.502326000
6       -4.083680000      5.174762000      0.001226000
6       -1.766631000      5.842939000      0.154891000
6       -3.115422000      6.095625000      0.413797000
1       -4.455209000      3.288473000     -0.973483000
1       -0.336039000      4.477931000     -0.703006000
1       -5.135529000      5.366774000      0.193472000
1       -1.008365000      6.556457000      0.465994000
1       -3.412072000      7.005125000      0.928538000
1       -5.243769000      1.575909000     -3.518056000
6       -4.962652000     -0.277727000     -2.444099000
6       -4.690571000      0.642425000     -3.461313000
6       -3.697832000      0.354831000     -4.403144000
1       -3.471641000      1.067068000     -5.192018000
6       -2.983041000     -0.842913000     -4.323982000
1       -2.198058000     -1.053866000     -5.046436000
1       -1.514903000     -2.968181000     -3.739359000
6       -2.490031000     -3.074230000     -3.255636000
1       -3.042648000     -3.873945000     -3.757626000
6       -3.258484000     -1.770446000     -3.311990000
1       -4.457296000     -2.174602000     -1.562550000
6       -4.257024000     -1.481721000     -2.372838000
1       -5.726679000     -0.060746000     -1.702448000
8       -2.316398000     -3.570764000     -1.910714000
6       -1.520883000     -2.819402000     -1.107368000
6       -1.810948000     -4.669784000      0.640369000
1       -2.295697000     -4.776495000      1.616259000
1       -0.868109000     -5.235101000      0.665085000
1       -2.466237000     -5.126205000     -0.102486000
6       -1.588069000     -3.201663000      0.302874000
7       -0.682233000     -2.446938000      1.108725000
6       -0.350995000     -2.846353000      2.292241000
1       -0.656178000     -3.824540000      2.665055000
6        0.432627000     -2.017800000      3.217042000
6        0.304637000     -0.615618000      3.235255000
1       -0.416845000     -0.136828000      2.582094000
1        0.945153000      1.231709000      4.128626000
6        1.064616000      0.152124000      4.117291000
6        1.965848000     -0.463994000      4.992380000
1        2.560427000      0.136046000      5.675343000
6        2.081907000     -1.858005000      4.998149000
1        2.771052000     -2.343720000      5.683237000
6        1.310660000     -2.629616000      4.128330000
1        1.400691000     -3.713052000      4.136940000
8       -0.913128000     -1.844530000     -1.563815000
1       -2.850427000     -2.708166000      0.586611000
8       -4.053154000     -2.437444000      0.763756000
6       -4.396313000     -2.284502000      2.002189000
8       -3.327585000     -2.448044000      2.853609000
8       -5.520058000     -2.030517000      2.424478000
1       -3.898700000     -1.212894000      4.438956000
6       -3.605568000     -2.248804000      4.241900000
1       -4.401060000     -2.915804000      4.588900000
1       -2.675624000     -2.471175000      4.769151000

-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
****

Cu Fe 0
SDD




