%mem=98GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_rTHF-REts-t2.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 1
Ni     1.418798    -0.281653    -0.186728
 C    -1.224318     0.764671    -0.086686
 C     0.349707     2.461562    -0.223711
 C    -2.252763     1.699391    -0.004813
 C    -0.633555     3.442156    -0.147538
 H     1.400812     2.718886    -0.317180
 C    -1.979874     3.074557    -0.032092
 H    -3.276361     1.357454     0.085205
 H    -0.331132     4.481266    -0.180535
 C    -1.435192    -0.701761    -0.056736
 C    -2.689346    -1.307979    -0.028493
 C    -2.809086    -2.704791     0.009446
 H    -3.580891    -0.693175    -0.037343
 C    -0.395815    -2.768593    -0.019369
 C    -1.615950    -3.437534     0.016779
 H     0.543942    -3.313821    -0.012135
 H    -1.615762    -4.519625     0.051599
 C     3.129183     0.422426    -0.082925
 C     3.616183     1.279509    -1.130870
 C     3.584894     0.751014     1.238043
 C     4.416330     2.383492    -0.865494
 C     4.372473     1.872003     1.487428
 C     4.800185     2.707250     0.447000
 H     4.740291     3.014505    -1.692261
 H     4.667372     2.094419     2.512313
 N     0.076159     1.148919    -0.195469
 N    -0.294054    -1.435212    -0.056219
 H     3.307685     0.095369     2.058856
 H     5.423951     3.574053     0.646874
 H     3.335141     1.063887    -2.160216
 C    -3.124630     4.086142     0.061151
 C    -4.194874    -3.354561     0.038034
 C    -4.082980     3.871350    -1.130198
 H    -3.563234     4.021137    -2.083499
 H    -4.510105     2.862866    -1.131899
 H    -4.911980     4.586789    -1.077237
 C    -3.890609     3.863646     1.383175
 H    -4.322052     2.858752     1.440750
 H    -3.229415     3.998823     2.246745
 H    -4.711458     4.585704     1.465157
 C    -2.617224     5.535852     0.027509
 H    -1.944308     5.750350     0.865298
 H    -2.087878     5.759995    -0.905390
 H    -3.468135     6.221923     0.099882
 C    -4.971702    -2.937248    -1.229492
 H    -5.101437    -1.851564    -1.289107
 H    -4.449733    -3.266434    -2.135329
 H    -5.968023    -3.394485    -1.224281
 C    -4.953809    -2.867331     1.291160
 H    -4.419275    -3.146360     2.206402
 H    -5.082517    -1.779913     1.292156
 H    -5.950197    -3.323177     1.325005
 C    -4.113947    -4.888275     0.080041
 H    -3.603661    -5.293067    -0.801245
 H    -3.590681    -5.243581     0.974943
 H    -5.126396    -5.305923     0.099064
 C     3.198296    -1.338250    -0.376988
 O     3.164206    -2.127109     0.825970
 C     4.323933    -2.980407     0.894898
 C     4.929661    -2.972197    -0.507295
 C     4.602777    -1.546093    -0.963896
 H     2.489720    -1.776164    -1.117483
 H     5.027690    -2.572512     1.634209
 H     4.002626    -3.972528     1.230391
 H     6.002780    -3.186567    -0.500863
 H     4.431250    -3.710580    -1.146518
 H     5.311595    -0.837490    -0.519885
 H     4.617381    -1.412009    -2.048407

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

Ni 0
SDD


