#!/bin/bash

echo "only execute this script with gaussian module loaded."
echo "please enter number of log files to be read from list"
echo
pfad=$PWD
read COMNUMBER
echo
cat /dev/null > MP2list
while [[ $zaehler -lt $COMNUMBER ]]; do
	echo "READ "$zaehler" OUT OF "$COMNUMBER
	let zaehler=zaehler+1
	INFILE="`sed -n ${zaehler}p $pfad/list`"
	if [ -e ${INFILE}.log ]
	then
		if (( $(tac ${INFILE}.log | grep -c "Normal") == 1 ));
		then
			if [ -e ${INFILE}.chk ]
			then
				newzmat -ichk -oxyz ${INFILE} ${INFILE}MP2
				sed  '{
						/regex/G
						1i%nprocshared=4
						1i%MEM=3gb
						1i%chk='${INFILE}'MP2.chk
						1i# MP2/cc-pVTZ int=ultrafine symmetry=none
						1i
						1i MÖLLER-PLESSET
						1i
						1i-1 1
						}' ${INFILE}MP2.xyz > ${INFILE}MP2.com
						echo >> ${INFILE}MP2.com
						echo >> ${INFILE}MP2.com
						rm ${INFILE}MP2.xyz
				echo ${INFILE}MP2 >> MP2list
			else
				echo "CHECKPOINT FILE MISSING for "${INFILE}
				echo ${INFILE} >> recheck
			fi
		fi
	else
		echo "NO LOGFILE AVAILABLE for "${INFILE}
	fi
	
done
echo
echo "D O N E"
echo
