%mem=104GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_Cl-THF-TS.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(I)(dtbbpy)(Cl) - THF: CH activation TS

0 2
 Ni                -1.55306200   -1.23845900    0.11195600
 C                  0.51763600    0.81573400   -0.12141500
 C                 -1.56094700    1.78274500    0.18692900
 C                  1.12530900    2.06962400   -0.13805500
 C                 -1.01788300    3.06425900    0.18606400
 H                 -2.62611200    1.61989900    0.30686200
 C                  0.36187800    3.23497000    0.02117000
 H                  2.19826900    2.14197500   -0.26530500
 H                 -1.68145300    3.90984300    0.31459700
 C                  1.25844500   -0.46073100   -0.25233300
 C                  2.62605700   -0.53823400   -0.50607400
 C                  3.26786300   -1.78104600   -0.60020900
 H                  3.19729800    0.37211400   -0.63761300
 C                  1.10321200   -2.76626300   -0.18728500
 C                  2.46530600   -2.91546500   -0.43147600
 H                  0.46055200   -3.63164100   -0.05850800
 H                  2.87621500   -3.91528400   -0.49045100
 N                 -0.81837200    0.68025500    0.04498800
 N                  0.50246300   -1.57473000   -0.09556500
 C                  1.04399700    4.60510600    0.01644400
 C                  4.77127200   -1.84646200   -0.87773100
 C                  2.06617800    4.65824000    1.17259100
 H                  1.57061200    4.51912300    2.14031900
 H                  2.83573300    3.88560200    1.07197500
 H                  2.56799600    5.63273000    1.18297800
 C                  1.77618000    4.80039700   -1.32863200
 H                  2.54480200    4.03709500   -1.48948300
 H                  1.07276100    4.75598900   -2.16790900
 H                  2.26785100    5.77994600   -1.34646900
 C                  0.03813900    5.75205000    0.19791800
 H                 -0.70199400    5.77476600   -0.60979100
 H                 -0.49543100    5.67834200    1.15222400
 H                  0.57140900    6.70874300    0.18805800
 C                  5.52403900   -1.11938600    0.25772000
 H                  5.23572900   -0.06524900    0.32877400
 H                  5.32470300   -1.59226700    1.22624200
 H                  6.60395100   -1.15977400    0.07410900
 C                  5.06304500   -1.14447300   -2.22140800
 H                  4.53752900   -1.64076900   -3.04519400
 H                  4.75460200   -0.09393100   -2.20646100
 H                  6.13809500   -1.17624000   -2.43309200
 C                  5.28224100   -3.29297000   -0.95740200
 H                  5.12383300   -3.83283600   -0.01703900
 H                  4.79396900   -3.85286600   -1.76287300
 H                  6.35855900   -3.28820200   -1.16045300
 O                 -2.26401400   -0.48974500    2.55382200
 C                 -1.97915400   -1.80911000    2.06347900
 C                 -0.80466500   -2.30835400    2.90330900
 C                 -0.01756000   -1.02044100    3.18943600
 C                 -1.11878200    0.04720800    3.23887800
 H                 -2.89672600   -2.37720200    2.22229300
 H                 -0.20523600   -3.06794300    2.39608100
 H                 -1.17533800   -2.73827200    3.84486700
 H                  0.68474900   -0.81355200    2.37927200
 H                  0.54747500   -1.06886800    4.12498100
 H                 -0.81870500    0.98818400    2.76601200
 H                 -1.42821600    0.26379400    4.26958500
 H                 -1.90655400   -2.57695900    0.60697900
 Cl                -3.41363383   -0.99174854   -1.03582725

H C N O Cl 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


