0 1 O H 1 0.96 H 1 0.96 2 104.5
export g16root=/opt/gaussian16 export GAUSS_SCRDIR=/scratch/$USER/gaussian source $g16root/g16/bsd/g16.profile Save this as water.com : gaussian 16 download
%chk=water.chk #p B3LYP/6-31G(d) opt Water optimization 0 1 O H 1 0