%mem=98GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_rTHF-REts.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                -0.77950680   -2.44241175    0.17380618
 C                  1.93367001   -2.16003156    1.08052492
 C                  0.64519262   -0.41188659    1.89242048
 C                  3.07527465   -1.61100402    1.65705524
 C                  1.74478353    0.17701563    2.50806691
 H                 -0.34069118    0.03521767    1.95205249
 C                  3.00577738   -0.41997630    2.39377830
 H                  4.03040370   -2.10072771    1.51995219
 H                  1.59858895    1.09694213    3.05935816
 C                  1.93296716   -3.42583485    0.30358800
 C                  3.03631825   -4.26827024    0.21052595
 C                  2.98465243   -5.43498742   -0.56571691
 H                  3.94310746   -4.03022478    0.75276395
 C                  0.70109609   -4.83549509   -1.06006210
 C                  1.77679606   -5.70446565   -1.21906577
 H                 -0.24941288   -5.03028073   -1.54708745
 H                  1.65080243   -6.58160181   -1.84096188
 C                 -2.16528618   -0.89679690   -0.43599312
 C                 -2.82521192   -0.21124541    0.59705358
 C                 -1.44784818   -0.23171601   -1.44261484
 C                 -2.64334461    1.16630696    0.68169366
 C                 -1.27143267    1.14967705   -1.31764848
 C                 -1.86540865    1.84830471   -0.26598031
 H                 -3.11380655    1.71312209    1.49403131
 H                 -0.68907184    1.67744456   -2.06749056
 N                  0.73112339   -1.54876486    1.19312205
 N                  0.76682410   -3.72309911   -0.31941280
 H                 -1.03848890   -0.77947930   -2.28530576
 H                 -1.74510176    2.92470666   -0.19378255
 H                 -3.41751824   -0.75288666    1.32485844
 C                  4.27229612    0.15233058    3.03110788
 C                  4.22239567   -6.32500391   -0.67066916
 C                  4.79559459   -0.86710875    4.06693960
 H                  4.06039172   -1.02819942    4.86383478
 H                  5.01340516   -1.83610434    3.60397914
 H                  5.71940312   -0.49443885    4.52364828
 C                  5.34095931    0.37358550    1.93916946
 H                  5.63383344   -0.56246944    1.45231657
 H                  4.97728612    1.06038750    1.16647895
 H                  6.24015795    0.81005122    2.38816634
 C                  4.01063761    1.49120333    3.73725994
 H                  3.65142549    2.25384819    3.03719608
 H                  3.27884831    1.39079498    4.54657373
 H                  4.94349634    1.85753700    4.17840800
 C                  4.64667223   -6.77817953    0.74297414
 H                  4.90032039   -5.93026294    1.38793925
 H                  3.84799201   -7.35034007    1.22859607
 H                  5.53170874   -7.42045845    0.67354287
 C                  5.35750703   -5.49563959   -1.31224236
 H                  5.08222574   -5.17303942   -2.32276246
 H                  5.58853650   -4.60206146   -0.72217973
 H                  6.26818604   -6.10124950   -1.38303490
 C                  3.96906481   -7.57336264   -1.52815084
 H                  3.16707690   -8.19484476   -1.11381843
 H                  3.70808967   -7.31335468   -2.55988183
 H                  4.87876385   -8.18206049   -1.56061634
 C                 -2.50698471   -2.70343790   -1.12320045
 O                 -2.56484270   -1.93765913   -2.25483524
 C                 -3.96794074   -1.49737947   -2.47025412
 C                 -4.79619922   -2.56630561   -1.77103767
 C                 -3.88760100   -3.01101619   -0.60300845
 H                 -1.87072101   -3.55964179   -1.33314848
 H                 -4.07276721   -0.50434273   -2.02432493
 H                 -4.09279856   -1.43546886   -3.55067382
 H                 -5.75565058   -2.17240886   -1.42958924
 H                 -4.98152551   -3.40335474   -2.45030006
 H                 -4.09844740   -2.44574067    0.31066288
 H                 -3.98054400   -4.07314043   -0.35977189
 Cl                -1.89507254   -3.28394986    1.98576256

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

Ni 0
SDD


