%mem=104GB
%nprocshared=24
%chk=BS1-Ni_II_dtbbpy_PhCl_THF-TS-tN1.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 1
 Ni                -1.49548300   -0.83304600   -0.52726400
 C                  1.11638000    0.91938300    0.16862800
 C                 -0.40972588    2.43323230    1.14681722
 C                  1.81627656    1.99134200   -0.38803252
 C                  0.24051969    3.51151565    0.59130062
 H                 -1.28553792    2.52706499    1.77922972
 C                  1.39260287    3.30824703   -0.19991828
 H                  2.67724416    1.78236000   -1.00705711
 H                 -0.14551084    4.50717039    0.77350369
 C                  1.49548800   -0.49187200   -0.02520500
 C                  2.83331600   -0.89393900    0.06293600
 C                  3.18754600   -2.23283800   -0.10005900
 H                  3.58836600   -0.15391900    0.28527400
 C                  0.83556400   -2.66958000   -0.43741300
 C                  2.13906600   -3.13250400   -0.34650900
 H                  0.01638300   -3.34331500   -0.65905600
 H                  2.32880000   -4.19081300   -0.48349800
 C                 -3.28837100   -0.05817200   -0.73384000
 C                 -4.43471083   -0.87726577   -0.73947128
 C                 -3.51136965    1.32458205   -0.88133938
 C                 -5.72522534   -0.35217207   -0.87079133
 C                 -4.79703532    1.86726956   -1.00313622
 C                 -5.91352052    1.02765746   -0.99582134
 H                 -6.58579002   -1.01936814   -0.87202124
 H                 -4.92599270    2.94321905   -1.10954143
 N                  0.02408945    1.16919109    0.93404056
 N                  0.50744900   -1.37793200   -0.28779500
 H                 -2.66046915    2.00900032   -0.91084977
 H                 -6.91486572    1.44097786   -1.09178122
 H                 -4.32133367   -1.95345720   -0.62280019
 C                  2.11375687    4.50257056   -0.82130135
 C                  4.63034400   -2.73037000   -0.01025600
 C                  1.12963522    5.24718419   -1.75042376
 H                  0.78668778    4.59570491   -2.56204014
 H                  0.24990057    5.60668299   -1.20723831
 H                  1.62877419    6.11537796   -2.19530680
 C                  2.57180265    5.45109208    0.30867714
 H                  1.72757900    5.81272842    0.90476032
 H                  3.27540867    4.94888632    0.98234720
 H                  3.07540983    6.32280074   -0.12413848
 C                  3.34327062    4.08185613   -1.64051586
 H                  4.08488974    3.56021117   -1.02458081
 H                  3.07122455    3.43211960   -2.47999506
 H                  3.82370037    4.97423837   -2.05494310
 C                  4.73190400   -3.76213600    1.13385900
 H                  4.46808500   -3.30827100    2.09609000
 H                  4.06901500   -4.61779200    0.96899300
 H                  5.75833100   -4.14000600    1.20413400
 C                  5.62338500   -1.59101200    0.26390100
 H                  5.60507400   -0.83568100   -0.53006500
 H                  5.41960600   -1.09359600    1.21907600
 H                  6.63909100   -1.99768400    0.31194400
 C                  5.00888200   -3.40465100   -1.34683100
 H                  4.35398600   -4.25184000   -1.57498700
 H                  4.94403400   -2.69269000   -2.17752000
 H                  6.03785900   -3.77864800   -1.29583600
 O                 -2.50456240    0.28895660    2.11489563
 C                 -1.57545073   -0.69585317    1.62912230
 C                 -2.06807550   -2.06650907    2.13294531
 C                 -3.47380694   -1.77000084    2.71788956
 C                 -3.77920816   -0.36308875    2.19939208
 H                 -1.42323254   -2.47774000    2.91507503
 H                 -2.10366632   -2.78939258    1.31042536
 H                 -3.42207522   -1.75236728    3.81003779
 H                 -4.23249834   -2.49989179    2.41898819
 H                 -4.42298669    0.22996575    2.85501227
 H                 -4.23264020   -0.40157598    1.19552469
 H                 -0.74731215    0.21707224    1.30218387
 Cl                -1.34472600   -1.59123200   -2.76930300
 H                 -0.80929321   -0.94314387    2.33392723

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

Ni 0
SDD


