! B3LYP D3BJ OptTS Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 KeepDens CHELPG
%maxcore 3200

%pal nprocs 8 
end

%chelpg
grid 0.1
rmax 3.0
end

*xyzfile -1 1 PFPeS_P1_S_TS.xyz