! wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG
%maxcore 8192

%pal nprocs 8 
end

%chelpg
grid 0.1
rmax 3.0
end


* xyzfile 1 1 Humulone_transKeto_Neutral_Iso1_19.xyz