#!/bin/bash

f=${1/\.out}

if [ ! -e $f.out ]                 ; then echo 'file?' ; exit 1 ; fi
if ! grep -q 'Spin Density' $f.out ; then echo 'esr?'  ; exit 1 ; fi
if [ -e $f.esr ]                   ; then echo 'file!' ; exit 1 ; fi

declare -A gn
gn[1]=5.58569468
gn[6]=1.4048236
gn[7]=0.40376100
gn[23]=1.47106
scale=285.5446166075222197

declare -A mult
mult[1]=2
mult[6]=2
mult[7]=3
mult[23]=8

sed '/./{H;$!d;};x;/Atomic partitions/!d' $f.out > $f.esr

sdf=$(sed '/./{H;$!d;};x;/Spin Density/!d' $f.out)
echo           >> $f.esr
echo "$sdf"    >> $f.esr
echo           >> $f.esr

sd=$(echo "$sdf" | tail --lines=+3 | awk '{print $3}')
echo '$molecule'     >> $f.esr
echo ' cart'         >> $f.esr
sed -n '/Atomic/,/#/p' $f.out | head --lines=-1 | tail --lines=+2 | (
  for val in $sd; do
    read ac
    n=$(echo $ac | awk '{print $1}');
    a=$(echo ${gn[$n]:-0} \* $scale \* $val | bc -l);
    echo "  $ac   type=$(printf "% 8.3lf\n" $a)x${mult[$n]:-?}" ;
  done)              >> $f.esr
echo -e '$end\n'     >> $f.esr

cat $f.esr