%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
28       1.108385000      0.390176000     -0.665972000
15      -0.499636000      1.711077000      0.310837000
6        0.162067000      0.918224000      2.884858000
1        1.035661000      0.491326000      2.399610000
6       -2.093056000      1.309458000     -0.553698000
6       -0.392542000      4.497607000      0.966484000
1       -0.763800000      4.247206000      1.953633000
6       -0.205141000      3.499178000      0.000279000
6       -0.803997000      1.577119000      2.110181000
6       -2.508071000      2.135914000     -1.636291000
1       -1.994287000      3.069966000     -1.826253000
6       -1.939869000      2.116579000      2.733882000
1       -2.703009000      2.608936000      2.139293000
6       -3.875488000     -0.270880000     -1.138310000
6       -2.774859000      0.117625000     -0.299506000
6       -0.088303000      5.829772000      0.671524000
1       -0.235986000      6.592877000      1.430578000
6       -4.261893000      0.568135000     -2.233210000
6       -3.555340000      1.777565000     -2.448944000
1       -3.855956000      2.425693000     -3.267959000
6        0.306095000      3.856601000     -1.260123000
1        0.491126000      3.087752000     -1.998982000
6       -1.135458000      1.343285000      4.880881000
1       -1.268790000      1.247181000      5.954653000
6       -0.004250000      0.800967000      4.265833000
1        0.744405000      0.282109000      4.857571000
6       -2.101763000      2.001548000      4.114409000
1       -2.988529000      2.411072000      4.588702000
6       -5.340702000      0.177012000     -3.071955000
1       -5.615918000      0.825285000     -3.899756000
6       -5.647353000     -1.828728000     -1.758621000
1       -6.183903000     -2.756837000     -1.583479000
6        0.598698000      5.187351000     -1.554754000
1        0.993249000      5.445292000     -2.533707000
6       -6.022400000     -0.996263000     -2.841118000
1       -6.846116000     -1.287590000     -3.486395000
6       -4.603524000     -1.477689000     -0.931482000
1       -4.323011000     -2.133028000     -0.115728000
6        0.405533000      6.177810000     -0.587087000
1        0.644196000      7.213729000     -0.811542000
15      -0.045089000     -1.492076000     -0.478185000
6       -0.777198000     -1.208528000     -3.155825000
1       -0.103079000     -0.357383000     -3.141327000
6       -1.308842000     -1.585382000      0.878802000
6        1.079172000     -4.125965000     -0.674393000
1        0.340913000     -4.352402000     -1.435696000
6        1.113096000     -2.862255000     -0.070783000
6       -0.952260000     -1.974637000     -1.993188000
6       -1.065110000     -2.426164000      2.001138000
1       -0.204921000     -3.082963000      2.004057000
6       -1.846707000     -3.056271000     -2.006211000
1       -2.012231000     -3.636762000     -1.103599000
6       -3.316614000     -0.741552000      2.001179000
6       -2.433869000     -0.761007000      0.867999000
6        2.007459000     -5.103570000     -0.305540000
1        1.977220000     -6.078353000     -0.784004000
6       -3.032123000     -1.570840000      3.133600000
6       -1.898497000     -2.419294000      3.092271000
1       -1.690081000     -3.064063000      3.941950000
6        2.096011000     -2.588272000      0.895886000
1        2.147464000     -1.599672000      1.343240000
6       -2.362014000     -2.610834000     -4.328129000
1       -2.914389000     -2.854301000     -5.231192000
6       -1.480890000     -1.526660000     -4.318259000
1       -1.346498000     -0.923114000     -5.211218000
6       -2.542474000     -3.375593000     -3.172305000
1       -3.237837000     -4.209806000     -3.172982000
6       -3.879635000     -1.518525000      4.273386000
1       -3.643600000     -2.151224000      5.124921000
6       -5.261009000      0.138341000      3.182442000
1       -6.121827000      0.800248000      3.209753000
6        3.009863000     -3.570932000      1.274255000
1        3.765471000     -3.344844000      2.020448000
6       -4.971616000     -0.681106000      4.300899000
1       -5.612272000     -0.644820000      5.177263000
6       -4.457830000      0.108694000      2.063938000
1       -4.688611000      0.751939000      1.223416000
6        2.967792000     -4.831575000      0.671356000
1        3.685882000     -5.595220000      0.956421000
1        2.396787000      0.148123000     -2.734935000
6        2.375672000     -0.571634000     -1.910993000
1        2.031449000     -1.541421000     -2.284610000
8        4.178944000      3.322133000     -2.053996000
6        3.646174000     -0.686541000     -1.263470000
6        4.702795000     -0.781276000     -0.658895000
6        5.918988000     -0.858952000      0.075879000
6        6.659219000      0.310172000      0.363087000
6        7.843406000      0.236270000      1.093521000
1        8.399627000      1.145657000      1.305243000
6        8.316605000     -0.996868000      1.555101000
1        9.239907000     -1.049726000      2.125006000
1        7.954278000     -3.123204000      1.630050000
6        7.592998000     -2.161052000      1.276458000
6        6.408694000     -2.098646000      0.544269000
1        5.847480000     -3.002589000      0.328076000
1        6.289389000      1.267159000      0.006675000
6        3.253448000      2.838966000     -2.595188000
8        2.448612000      2.496629000     -3.385227000
8        2.310081000      1.855117000     -0.759332000
6        2.922501000      2.144292000      0.462298000
1        2.211029000      2.531455000      1.217623000
1        3.429966000      1.269795000      0.907597000
1        3.690599000      2.919596000      0.316555000

-H P O C 0
6-31g(d,p)
****
-Ni 0
SDD
F 1 1.0
3.130 1.0
****

Ni 0
SDD











