%mem=80GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_K3PO4-THF-TS-C3-t1-ircF-re1.chk
#P UB3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Opt after IRC of TS

1 2
Ni    -0.393833    -0.401122    -0.278464
 C     2.440365    -0.571104    -0.122766
 C     1.513462    -2.695166    -0.014494
 C     3.726053    -1.107628    -0.072886
 C     2.767716    -3.283765     0.043408
 H     0.612015    -3.293047    -0.000027
 C     3.922595    -2.489034     0.012211
 H     4.574049    -0.438423    -0.103464
 H     2.829675    -4.363719     0.108078
 C     2.165558     0.878841    -0.195458
 C     3.134901     1.877080    -0.187251
 C     2.760764     3.229100    -0.246232
 H     4.182315     1.609762    -0.134377
 C     0.469279     2.460214    -0.305744
 C     1.389507     3.506321    -0.303165
 H    -0.606322     2.608483    -0.350295
 H     1.019997     4.522816    -0.347627
 C    -1.495757    -1.984962    -0.191463
 C    -1.819730    -2.522890     1.059384
 C    -1.897594    -2.644028    -1.356961
 C    -2.521921    -3.735896     1.143761
 C    -2.595728    -3.857182    -1.270760
 C    -2.908861    -4.409445    -0.021456
 H    -2.759650    -4.151709     2.120560
 H    -2.894865    -4.368255    -2.183139
 N     1.343459    -1.367949    -0.091845
 N     0.854729     1.187173    -0.256300
 H    -1.662863    -2.218557    -2.324769
 H    -3.444094    -5.353488     0.042447
 H    -1.522121    -2.007019     1.964205
 C     5.309387    -3.129625     0.070820
 C     3.836137     4.317600    -0.238100
 C     6.435224    -2.084985     0.029827
 H     6.412011    -1.497265    -0.894902
 H     6.382388    -1.395280     0.880190
 H     7.403502    -2.594190     0.075538
 C     5.428844    -3.935649     1.382322
 H     5.305363    -3.285175     2.255971
 H     4.679672    -4.731917     1.441042
 H     6.419050    -4.401407     1.441491
 C     5.471899    -4.079670    -1.135560
 H     4.723643    -4.878770    -1.130429
 H     5.379023    -3.532657    -2.080583
 H     6.462895    -4.546605    -1.106433
 C     4.776510     4.106914    -1.444496
 H     5.278856     3.134650    -1.407811
 H     4.222702     4.167679    -2.388319
 H     5.549740     4.883491    -1.451470
 C     4.645821     4.210258     1.072544
 H     3.997726     4.344242     1.946368
 H     5.147057     3.241098     1.165518
 H     5.416492     4.989016     1.097259
 C     3.232017     5.727131    -0.328243
 H     2.658465     5.864804    -1.251810
 H     2.575548     5.944809     0.521786
 H     4.037858     6.468588    -0.323502
 P    -3.449711     0.811196    -0.440169
 O    -4.045271     0.400029     0.943759
 O    -3.676617     2.321051    -0.738745
 O    -1.829557     0.751115    -0.404836
 O    -3.956924    -0.104840    -1.580219
 O    -0.360564    -0.112536     1.986526
 C    -1.264467     0.849679     2.564527
 C    -1.133667     0.599213     4.062844
 C     0.362556     0.251282     4.233133
 C     0.819143    -0.152841     2.813915
 H    -0.933545     1.863258     2.293359
 H    -1.761452    -0.250842     4.350035
 H    -1.437064     1.465140     4.659190
 H     0.512459    -0.557417     4.952822
 H     0.932286     1.117578     4.580794
 H     1.221032    -1.166058     2.752733
 H     1.563411     0.549666     2.420692
 H    -2.248582     0.655311     2.136171
 K    -4.555307     2.852856     1.602534
 K    -5.161624    -1.749710    -0.015912
Cl     0.134882    -0.413837    -2.839923
 K    -2.283312     1.367824    -3.091142

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

Ni 0
SDD


