#!/bin/bash
#PBS -q mercury
#PBS -l mem=38GB
#PBS -l nodes={{ nodes }}:ppn=16
#PBS -l walltime={{ time }}
#PBS -j oe
#PBS -o {{ name }}.out
#PBS -V

set echo
cd $PBS_O_WORKDIR

export name={{ name }}
export base=`pwd`

export gaussian=`which g09`
export formchk=`which formchk`

$gaussian $name.gjf
$formchk $name.chk $name.fchk

mkdir -p $base/done/
mv $name.* $base/done/