GetLastORCACoordinate

#This script is the getlastnm version for ORCA
#This script grabs the last geometry from a running optimization job

#This was last used for ORCA 4.0

#!/bin/bash

mkdir dolphinCoordinate #Make new directory

for a in *out
do
        awk '/GEOMETRY OPTIMIZATION CYCLE/ { N=0 } {L[++N]=$0 } END { for(X=1; (X<=N)&&(X <= 100); X++) print L[X] }' $a > $a.file #Print everything after the last occurence of the phrase

        sed '/A.U./,$d' $a.file > $a.remove             #This removes everything after, and icluding, the phrase

        sed '$d' $a.remove | sed '$d' > $a.line         #This is for removing the last two line of the file

        sed '1,5d' $a.line > $a.nomore                  #This removes the first two lines of the file (creates just XYZ coordinates)

        awk 'END {print NR}' $a.nomore > $a.number      #Count the number of lines and print in a new file

        rm -f *file *remove *line

        echo " " >> $a.number                   #Add and extra space to the number file

        cat $a.number $a.nomore > $a.last       #Combine the number and XYZ coodinate files

        rm -f *nomore *number
done

        mv *last ./dolphinCoordinate