#!/bin/bash

f=${1/\.out/}

if [ ! -e $f.out ]          ; then echo 'file?' ; exit 1 ; fi
if ! grep -q 'SCAN>' $f.out ; then echo 'scan?' ; exit 1 ; fi

emax=$(grep 'n=' $f.out | sed 's/\(\)\(.*\)E=\s*\(.*\)/\1\3/' | sort -n -r | head -1)

mv $f.{in,bak}
sed -n -e '/$molecule/q' -e p $f.bak                |
  sed /task/d                                       |
  sed '/\$control/ a\ task=optimize\n task=hessian' >  $f.in
sed -n -e '/SCAN>/s/SCAN>//p' $f.out                |
  sed '/n=/{x;p;x;}'                                |
  sed '/./{H;$!d;};x;/'$emax'/!d'                   >> $f.in
diff $f.{bak,in}
exit 0