%mem=104GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_Ph_THF-TS.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ

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

0 2
 Ni                -1.61106333   -0.64842513   -0.84501444
 C                  0.06689935    1.46444089   -1.48911346
 C                 -2.11535599    2.22254735   -1.34518438
 C                  0.53344847    2.76377864   -1.63934007
 C                 -1.70960965    3.54367150   -1.50302520
 H                 -3.15995924    1.97319841   -1.21962582
 C                 -0.35301344    3.84981264   -1.63975875
 H                  1.59548982    2.93406356   -1.75944192
 H                 -2.46896986    4.31479797   -1.50850902
 C                  0.92915841    0.27144793   -1.54696116
 C                  2.31308062    0.30808421   -1.67331727
 C                  3.04920288   -0.87893289   -1.81147474
 H                  2.82570051    1.26142889   -1.65804459
 C                  0.93559730   -2.03589446   -1.69214659
 C                  2.31572646   -2.06739151   -1.86206665
 H                  0.35907296   -2.95151803   -1.69869082
 H                  2.79654933   -3.02686380   -2.00107306
 C                 -1.88589174   -1.20593645    1.04112725
 C                 -0.81833192   -1.76684452    1.75965972
 C                 -2.65997817   -0.22172964    1.67714479
 C                 -0.54211434   -1.36882757    3.07213048
 C                 -2.38722310    0.18277946    2.98977375
 C                 -1.32684087   -0.39306130    3.69410561
 H                  0.29014184   -1.81946456    3.60949975
 H                 -3.00297152    0.94665425    3.46072359
 N                 -1.25548973    1.19529487   -1.32838565
 N                  0.25167278   -0.90330172   -1.50131647
 H                 -3.48979708    0.23860258    1.14514176
 H                 -1.11279571   -0.08373856    4.71420225
 H                 -0.19490578   -2.51844702    1.28437549
 C                  0.17923114    5.27522810   -1.78898697
 C                  4.57534917   -0.82779948   -1.87391939
 C                  1.12627301    5.57776815   -0.60726134
 H                  0.59768014    5.49559086    0.34904903
 H                  1.97955132    4.89196559   -0.58220066
 H                  1.51709635    6.59800733   -0.69659213
 C                  0.95811767    5.38673382   -3.11738684
 H                  1.81058564    4.70028252   -3.15022709
 H                  0.30965024    5.16505672   -3.97276138
 H                  1.34413841    6.40560662   -3.23683546
 C                 -0.95142039    6.31503320   -1.79170139
 H                 -1.64800297    6.15634022   -2.62267273
 H                 -1.52094057    6.29806939   -0.85585434
 H                 -0.52370474    7.31720987   -1.90257067
 C                  5.08778976   -0.23233018   -0.54354362
 H                  4.70838336    0.78207887   -0.38082632
 H                  4.77960413   -0.85236553    0.30652616
 H                  6.18281960   -0.18574605   -0.55177958
 C                  5.01509838    0.07114045   -3.04872655
 H                  4.64868364   -0.32372334   -4.00320590
 H                  4.64717881    1.09675278   -2.94125595
 H                  6.10929816    0.11210438   -3.09428210
 C                  5.19286782   -2.22151644   -2.06133997
 H                  4.94118891   -2.89257447   -1.23257784
 H                  4.86415543   -2.68892624   -2.99645226
 H                  6.28390787   -2.13386324   -2.09839031
 O                 -2.48625581   -1.75827256   -2.88003285
 C                 -2.71986672   -2.27311967   -1.54028833
 C                 -4.22627100   -2.52524696   -1.44415126
 C                 -4.59486513   -2.84043150   -2.90108840
 C                 -3.69396325   -1.87214537   -3.66200952
 H                 -2.19820029   -3.23756901   -1.46985255
 H                 -4.75307726   -1.62993618   -1.10543626
 H                 -4.45128210   -3.34016556   -0.75204151
 H                 -5.65517143   -2.68419763   -3.12231118
 H                 -4.33837284   -3.87759732   -3.14818011
 H                 -4.16274366   -0.88412155   -3.75208431
 H                 -3.41331394   -2.21987605   -4.66190332
 H                 -2.41710722   -1.99407966   -0.14877393

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

Ni 0
SDD


