%mem=104GB
%nprocshared=24
%oldchk=BS1-Ni_II_dtbbpy_PhCl_THF-TS-tN1.chk
%chk=BS1-Ni_II_dtbbpy_PhCl_THF-TS-tN1-T.chk
#P UB3LYP/GenECP OPT=(TS,ReadFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

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

0 3

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

Ni 0
SDD


