%mem=98GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_rTHF-REts-C1.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ SCF=XQC

[NiIII(dtbbpy)(Ph)Cl(rTHF)] TS Optimization for reductive elimination

0 2
 Ni                 1.42520088   -0.14024793   -0.56670703
 C                 -1.12989722    1.08229913   -0.82693170
 C                  0.53583972    2.66630311   -0.52358137
 C                 -2.10220183    2.07862283   -0.83509341
 C                 -0.38849091    3.70542863   -0.52504080
 H                  1.59938612    2.85390001   -0.40760605
 C                 -1.75211022    3.42774267   -0.68145224
 H                 -3.14286184    1.80524633   -0.95784942
 H                 -0.02722688    4.71894820   -0.40435761
 C                 -1.42468531   -0.36223076   -0.97599896
 C                 -2.69550786   -0.87628214   -1.22491946
 C                 -2.89832035   -2.25890504   -1.34358622
 H                 -3.53501094   -0.20004928   -1.32912346
 C                 -0.52661399   -2.49452012   -0.95852470
 C                 -1.76896702   -3.07403702   -1.19984870
 H                  0.36443416   -3.10496486   -0.84079816
 H                 -1.83577233   -4.15232589   -1.27030134
 C                  3.14989040    0.56265626   -0.05971213
 C                  3.54415253    1.62452815   -0.94680538
 C                  3.75351477    0.59676699    1.24223761
 C                  4.39735046    2.64281107   -0.54110683
 C                  4.59295731    1.63514505    1.63745543
 C                  4.92852116    2.67424155    0.75953694
 H                  4.64731195    3.43662939   -1.24398914
 H                  5.00210929    1.63002367    2.64710487
 N                  0.18843691    1.37928007   -0.67034900
 N                 -0.34521469   -1.17372215   -0.84804787
 H                  3.54872085   -0.21994811    1.92888531
 H                  5.59305598    3.47560314    1.07033296
 H                  3.14847425    1.63720742   -1.96086089
 C                 -2.83637500    4.50789938   -0.69125718
 C                 -4.30092891   -2.80673744   -1.61925925
 C                 -3.57552415    4.46530702   -2.04614729
 H                 -2.88533515    4.65774794   -2.87558112
 H                 -4.05130485    3.49420307   -2.21954992
 H                 -4.35906177    5.23175163   -2.06917503
 C                 -3.83874257    4.22961581    0.44970438
 H                 -4.32921594    3.25734222    0.33399000
 H                 -3.33699286    4.24252292    1.42401650
 H                 -4.61911929    4.99957572    0.45717450
 C                 -2.25063351    5.91466420   -0.49588228
 H                 -1.72828610    6.00774301    0.46286965
 H                 -1.55050976    6.17856224   -1.29646480
 H                 -3.06082733    6.65185706   -0.50653347
 C                 -4.81263510   -2.22783528   -2.95614484
 H                 -4.86840184   -1.13448732   -2.93216202
 H                 -4.15567551   -2.51556969   -3.78498060
 H                 -5.81773520   -2.61053875   -3.16841876
 C                 -5.24416267   -2.37438370   -0.47598304
 H                 -4.89934149   -2.76832104    0.48691022
 H                 -5.30971677   -1.28455033   -0.39225400
 H                 -6.25439674   -2.75813935   -0.66007220
 C                 -4.31507812   -4.34027473   -1.71229466
 H                 -3.67824836   -4.70438717   -2.52640973
 H                 -3.98194881   -4.80746270   -0.77866758
 H                 -5.33627820   -4.68364665   -1.91000864
 C                  3.08430210   -1.39069023   -0.58081148
 O                  2.79034560   -2.27461663    0.51592564
 C                  3.86905120   -3.21237718    0.70256602
 C                  4.71641561   -3.12860840   -0.56553310
 C                  4.55748030   -1.64888589   -0.93196331
 H                  2.49690718   -1.71149217   -1.47200999
 H                  4.45024131   -2.92095644    1.58886451
 H                  3.43751201   -4.20360484    0.87959557
 H                  5.75715392   -3.41985296   -0.39342664
 H                  4.30036195   -3.77183473   -1.34999996
 H                  5.21359084   -1.03385180   -0.30511488
 H                  4.77426243   -1.42431072   -1.97930634
 Cl                 0.90840839   -0.38861895    1.49504887

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

Ni 0
SDD


