#! /bin/sh

rm -f runset
for f in $ADFHOME/examples/adf/BakersetSP/Bakerset/*.xyz
do
    "$ADFBIN/adfprep" -t SP -i 2.5 -b DZ -c Large -m "$f" -j `basename $f .xyz`>> runset
done

chmod +x runset
./runset

echo Results
ls -t -1 *.t21 | while read f
do
    "$ADFBIN/adfreport" "$f" BondingEnergy
done
echo Ready