f=${1/.out/}
f=${f/.in/}
if [ ! -e $f.out ]
  then echo 'file?'
  exit 1
fi
if grep -q 'NUMERICAL AND ANALYTICAL GRADIENT' $f.out
then
  sed -n -e '0,/NUMERICAL AND ANALYTICAL/d' -e '/eng>/s/eng>//p' $f.out >> $f.in
else
  sed -n -e '/eng>/s/eng>//p' $f.out >> $f.in
fi