%mem=104GB
%nprocshared=24
%oldchk=BS1-Ni_III_dtbbpy_Ph_Cl_pl_Td-t1-re-reFQ3.chk
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_pl_Td-ue3-t2.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ SCF=XQC Geom=Check

[NiIII(dtbbpy)(Ph)Cl]+ (Td) Optimization Quartet Spin state

1 4

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

Ni 0
SDD


