%chk=New_TS34_Iso3-TS-fw-C2.chk
%nprocshared=32
%mem=449GB
#p opt=(Cartes,CalcFC) freq=NoRaman B3LYP gen pseudo=read Empiricaldispersion=GD3

Ni_COD_2

1 1
29       2.634402000     -0.046424000     -0.398951000
26       5.024143000     -3.512472000     -0.132496000
15       1.929980000     -2.092693000     -0.892056000
6        3.412240000     -3.061191000     -1.324759000
6        4.638599000     -2.507683000     -1.869409000
6        5.534759000     -3.596880000     -2.139009000
1        6.538165000     -3.492261000     -2.524804000
6        4.885569000     -4.803298000     -1.764457000
1        5.320053000     -5.792581000     -1.802516000
6        3.589328000     -4.480088000     -1.266968000
1        2.865758000     -5.175566000     -0.865831000
6        4.719588000     -2.675434000      1.732528000
1        3.887621000     -2.036433000      1.977390000
6        5.958251000     -2.227645000      1.184711000
1        6.207260000     -1.206211000      0.936388000
6        6.779220000     -3.372424000      0.950536000
1        7.767124000     -3.370735000      0.510242000
6        6.043034000     -4.529734000      1.351081000
1        6.375943000     -5.555027000      1.262118000
6        4.768914000     -4.099113000      1.831973000
1        3.962607000     -4.737574000      2.166624000
8        6.116198000     -0.869300000     -2.755887000
6        4.984859000     -1.103487000     -2.046266000
7        4.353815000     -0.065984000     -1.609939000
6        5.044303000      1.124362000     -2.160250000
6        6.442234000      0.540761000     -2.567441000
1        6.743995000      0.925974000     -3.543840000
1        4.516932000      1.393000000     -3.084089000
6        0.906391000     -2.213448000     -2.417781000
6       -0.068795000     -1.225704000     -2.632248000
1       -0.189474000     -0.427976000     -1.903284000
6       -0.879319000     -1.265968000     -3.767442000
1       -1.636921000     -0.505395000     -3.919100000
6       -0.714383000     -2.285960000     -4.707892000
1       -1.341845000     -2.313352000     -5.593784000
6        0.259540000     -3.266842000     -4.508689000
1        0.393996000     -4.059047000     -5.239318000
6        1.066635000     -3.232230000     -3.369590000
1        1.824799000     -3.995533000     -3.228619000
6        1.071430000     -3.132928000      0.345504000
6        1.150901000     -2.741793000      1.691528000
1        1.691122000     -1.837416000      1.953107000
6        0.528506000     -3.497963000      2.682768000
1        0.565055000     -3.174187000      3.717943000
6       -0.186521000     -4.646582000      2.334058000
1       -0.688684000     -5.223270000      3.104405000
6       -0.285714000     -5.032460000      0.996225000
1       -0.874330000     -5.901166000      0.719423000
6        0.340090000     -4.278203000      0.003111000
1        0.230433000     -4.564517000     -1.037618000
6        5.001035000      2.317848000     -1.242030000
6        4.693673000      3.579078000     -1.762821000
6        5.234990000      2.184202000      0.131228000
6        4.622146000      4.694299000     -0.925597000
6        5.162179000      3.293906000      0.970568000
6        4.856089000      4.552089000      0.443426000
1        4.479626000      3.685802000     -2.823109000
1        5.453180000      1.208218000      0.547348000
1        4.375626000      5.666756000     -1.341458000
1        5.347314000      3.177344000      2.030896000
1        4.801475000      5.416674000      1.098912000
6        7.580012000      0.686189000     -1.576980000
6        8.148661000      1.950736000     -1.370511000
6        8.088970000     -0.412479000     -0.876000000
6        9.194198000      2.116106000     -0.464366000
6        9.139752000     -0.247084000      0.030499000
6        9.693756000      1.016332000      0.240112000
1        7.761275000      2.811260000     -1.908579000
1        7.674807000     -1.398492000     -1.050194000
1        9.621917000      3.102329000     -0.311562000
1        9.529083000     -1.109778000      0.564954000
1       10.515123000      1.143769000      0.938892000
1        8.602839000      3.098579000      3.453621000
6        7.385284000      1.347243000      3.148068000
6        7.647514000      2.621896000      3.653011000
6        6.677663000      3.288434000      4.408790000
1        6.881133000      4.278852000      4.805403000
6        5.445302000      2.680625000      4.656036000
1        4.686936000      3.201490000      5.237411000
1        3.463232000      0.906091000      5.379199000
6        3.825756000      0.773545000      4.358474000
1        3.826557000     -0.287494000      4.101318000
6        5.175325000      1.402613000      4.145978000
1        5.940278000     -0.246739000      3.001048000
6        6.153216000      0.740688000      3.396271000
1        8.129189000      0.833996000      2.547403000
8        2.808252000      1.456291000      3.553888000
6        2.693145000      1.116041000      2.274491000
6        1.462297000      3.316608000      2.090257000
1        1.400497000      3.298119000      3.177798000
1        0.566242000      3.813019000      1.721485000
1        2.344265000      3.895039000      1.801556000
6        1.567963000      1.879033000      1.562017000
7        1.808207000      1.750350000      0.105066000
6        1.416562000      2.710878000     -0.655940000
1        0.994124000      3.613307000     -0.219659000
6        1.489581000      2.752949000     -2.120933000
6        1.760953000      1.642069000     -2.934371000
1        1.903744000      0.667289000     -2.485893000
1        2.050750000      0.905392000     -4.929840000
6        1.850303000      1.779468000     -4.317293000
6        1.668361000      3.032601000     -4.912431000
1        1.739954000      3.139263000     -5.990745000
6        1.375305000      4.142983000     -4.115444000
1        1.217091000      5.115339000     -4.571494000
6        1.278336000      4.001889000     -2.733152000
1        1.036543000      4.862082000     -2.116048000
28      -2.640251000      0.893681000      0.613822000
15      -4.315120000      1.360990000     -0.740936000
6       -5.423793000      3.098676000      1.107439000
1       -4.456233000      2.993337000      1.589246000
6       -5.143749000     -0.152454000     -1.426818000
6       -4.311769000      3.311560000     -2.858741000
1       -5.256914000      3.682732000     -2.477210000
6       -3.682850000      2.225227000     -2.241414000
6       -5.662880000      2.416350000     -0.094424000
6       -4.905947000     -0.537986000     -2.775169000
1       -4.379283000      0.137957000     -3.437943000
6       -6.911511000      2.536422000     -0.720550000
1       -7.112608000      1.988681000     -1.636507000
6       -6.321549000     -2.271883000     -1.073542000
6       -5.841201000     -1.014165000     -0.578049000
6       -3.711176000      3.942957000     -3.952840000
1       -4.200959000      4.796230000     -4.413012000
6       -6.033728000     -2.656924000     -2.422510000
6       -5.324135000     -1.755552000     -3.252934000
1       -5.121200000     -2.036756000     -4.283204000
6       -2.443817000      1.786573000     -2.738442000
1       -1.926502000      0.989891000     -2.213198000
6       -7.666890000      3.998196000      1.051257000
1       -8.450011000      4.601522000      1.500910000
6       -6.422883000      3.888125000      1.676032000
1       -6.234080000      4.408614000      2.610186000
6       -7.908759000      3.325292000     -0.148633000
1       -8.880585000      3.397487000     -0.626768000
6       -6.470255000     -3.922602000     -2.896692000
1       -6.237697000     -4.202306000     -3.920919000
6       -7.482672000     -4.391885000     -0.753794000
1       -8.049465000     -5.064567000     -0.116752000
6       -1.856013000      2.396895000     -3.843647000
1       -0.895037000      2.048665000     -4.206722000
6       -7.180033000     -4.774855000     -2.082611000
1       -7.514363000     -5.737859000     -2.456949000
6       -7.062883000     -3.176728000     -0.261918000
1       -7.294200000     -2.899162000      0.759588000
6       -2.490260000      3.485911000     -4.450459000
1       -2.025450000      3.980960000     -5.298106000
15      -3.359527000     -1.019744000      1.454044000
6       -2.583247000     -2.532572000     -0.723304000
1       -2.056958000     -1.621058000     -0.981575000
6       -5.158194000     -0.719605000      1.851266000
6       -2.647671000     -2.776248000      3.638844000
1       -3.034152000     -3.607179000      3.062813000
6       -2.649300000     -1.481335000      3.103001000
6       -3.333348000     -2.563769000      0.458424000
6       -5.497589000     -0.340645000      3.180747000
1       -4.747781000     -0.398958000      3.960417000
6       -4.055578000     -3.725204000      0.774569000
1       -4.703238000     -3.744004000      1.645407000
6       -7.461458000     -0.213731000      1.173608000
6       -6.130488000     -0.647457000      0.849670000
6       -2.120589000     -3.019951000      4.908685000
1       -2.128297000     -4.030629000      5.307626000
6       -7.770233000      0.185995000      2.513375000
6       -6.756251000      0.106064000      3.498825000
1       -6.988951000      0.397362000      4.519901000
6       -2.109596000     -0.437257000      3.872492000
1       -2.114340000      0.567998000      3.462129000
6       -3.242662000     -4.796671000     -1.236917000
1       -3.221860000     -5.658137000     -1.898128000
6       -2.539650000     -3.638366000     -1.571866000
1       -1.965011000     -3.586322000     -2.490930000
6       -3.998682000     -4.838911000     -0.062337000
1       -4.577817000     -5.724225000      0.180932000
6       -9.078054000      0.644547000      2.825071000
1       -9.292342000      0.948950000      3.846182000
6       -9.760113000      0.293005000      0.535187000
1      -10.534745000      0.334756000     -0.224958000
6       -1.580384000     -0.679500000      5.140503000
1       -1.171542000      0.142903000      5.721043000
6      -10.055641000      0.697901000      1.858838000
1      -11.053434000      1.046694000      2.107653000
6       -8.499496000     -0.146699000      0.200918000
1       -8.287386000     -0.442822000     -0.819257000
6       -1.583392000     -1.975230000      5.663004000
1       -1.175617000     -2.168258000      6.651056000
1        0.163807000      1.043995000      2.991832000
6        0.279673000      1.038132000      1.901704000
1        0.472168000      0.000237000      1.613738000
6       -0.966142000      1.501053000      1.244202000
6       -1.591067000      2.487567000      0.694403000
6       -1.718265000      3.914684000      0.455849000
6       -2.006989000      4.768101000      1.541234000
6       -2.154217000      6.140791000      1.352280000
1       -2.377630000      6.778205000      2.202805000
6       -2.019589000      6.697620000      0.077790000
1       -2.139482000      7.766749000     -0.068757000
1       -1.642166000      6.277113000     -2.004549000
6       -1.737782000      5.862483000     -1.004884000
6       -1.591758000      4.487785000     -0.822554000
1       -1.386368000      3.850428000     -1.670821000
1       -2.118430000      4.335104000      2.530990000
8        3.343349000      0.212339000      1.759504000

-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





