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

Ni(II)(dtbbpy)(Ph)(H2PO4)2 - THF: CH activation TS

1 2
 Ni                -1.39457630   -0.65303191   -0.27568353
 C                  0.85663791    1.01573522   -0.60517546
 C                 -1.07393169    2.28679370   -0.76848432
 C                  1.64074910    2.16243271   -0.58786466
 C                 -0.34217636    3.47061165   -0.77519128
 H                 -2.15515720    2.29444589   -0.82619422
 C                  1.05200124    3.43313306   -0.67393141
 H                  2.71550141    2.06760459   -0.49928452
 H                 -0.88029746    4.40652092   -0.85175698
 C                  1.39898795   -0.35663541   -0.57098285
 C                  2.74455249   -0.66715569   -0.72284579
 C                  3.16535426   -2.00524376   -0.77804380
 H                  3.46656790    0.13325864   -0.82541429
 C                  0.83454060   -2.60558621   -0.54404922
 C                  2.16530237   -2.98034140   -0.70551519
 H                  0.03418052   -3.33767552   -0.50569237
 H                  2.39704363   -4.03528295   -0.77351918
 C                 -3.10683041   -0.06433897   -0.81658813
 C                 -4.08813274    0.48948911    0.01848835
 C                 -3.35166400   -0.08070311   -2.20015634
 C                 -5.27062617    1.02164418   -0.50968877
 C                 -4.53139803    0.44989809   -2.73283825
 C                 -5.49587985    1.00544521   -1.88785135
 H                 -6.01493521    1.45019050    0.15835429
 H                 -4.69839523    0.42320056   -3.80748367
 N                 -0.49883085    1.08096006   -0.68405414
 N                  0.45680347   -1.32446728   -0.44374985
 H                 -2.61816935   -0.51635091   -2.87606960
 H                 -6.41427521    1.41649611   -2.29928551
 H                 -3.92745304    0.52005197    1.09312360
 C                  1.92963560    4.68465610   -0.65241573
 C                  4.64980756   -2.33365662   -0.93896158
 C                  2.72092843    4.71503566    0.67324647
 H                  2.04360636    4.74640995    1.53425566
 H                  3.36867717    3.83864720    0.78091215
 H                  3.35588816    5.60769545    0.70528253
 C                  2.91499070    4.62500310   -1.84006106
 H                  3.56755711    3.74737013   -1.78423388
 H                  2.37787062    4.59018168   -2.79461092
 H                  3.55125690    5.51730588   -1.83822301
 C                  1.10069037    5.97293091   -0.76221536
 H                  0.53207520    6.01201639   -1.69799140
 H                  0.39922350    6.07715181    0.07307975
 H                  1.77103134    6.83871848   -0.74382023
 C                  5.42970372   -1.70858731    0.23797532
 H                  5.31799975   -0.61976487    0.26881848
 H                  5.08541065   -2.11382045    1.19638629
 H                  6.49744492   -1.93346335    0.13625219
 C                  5.15277526   -1.73237239   -2.26952169
 H                  4.60827191   -2.15552779   -3.12114045
 H                  5.03300470   -0.64416916   -2.29641237
 H                  6.21769180   -1.95703092   -2.39852711
 C                  4.90759214   -3.84776446   -0.95275296
 H                  4.57496243   -4.32485702   -0.02400838
 H                  4.40395677   -4.33889354   -1.79265852
 H                  5.98216791   -4.03222433   -1.05604632
 O                 -2.01134701   -2.46698861   -1.67118478
 C                 -2.36912805   -2.42457006   -0.31386106
 C                 -3.88731828   -2.55921641   -0.27960425
 C                 -4.23710871   -3.35894864   -1.54983649
 C                 -2.98696250   -3.21529981   -2.43563822
 H                 -1.82654619   -3.20458960    0.21210675
 H                 -4.39864433   -1.60225902   -0.19469210
 H                 -4.13583709   -3.14127168    0.61651128
 H                 -4.96520405   -2.83012801   -2.16772065
 H                 -4.65837308   -4.33689443   -1.30328505
 H                 -3.08773624   -2.75730840   -3.42578482
 H                 -2.57242128   -4.21967880   -2.55701275
 H                 -2.11343577   -1.51609999    0.79314985
 Cl                -1.81653406   -0.45628031    2.04150716

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

Ni 0
SDD


