#/bin/sh

for mol in $AMSRESOURCES/Molecules/Misc/baker*.xyz
do
job=$(basename $mol)

AMS_JOBNAME=$job $AMSBIN/ams << eor 

task GeometryOptimization

GeometryOptimization
  Method SCMGO
  Convergence
    Gradients 1.0E-4
    Step 1.0e-3
  end
end

system
  GeometryFile $mol
end

engine dftb
  Model SCC-DFTB
  resourcesdir QUASINANO2015
endengine
eor

echo 'Number of GO Steps '$mol "   " $($AMSBIN/amsreport $job.results/ams.rkf -r "History%nEntries")
echo 'Final Energy '$mol "   " $($AMSBIN/amsreport $job.results/dftb.rkf -r "AMSResults%Energy")
done