#   start 
rm hcnVprotocol.txt
rm hcnVEnergyAll
rm hcnVEall.dat
rm DICTNRY
rm chain.dat

./HCNvri1
export status=2 
###################################################
# rgf 
while (test $status -eq 2) do
./HCNvri4
export status=$?
cat hcnVpoig.dat leerzeile.dat >> hcnVPointAll
cat obenVhcn hcnVpoig.dat unten > input
#
# call Gamess: pcgamess should be here in the working directory
#rm IRCDATA
rm PUNCH
pcgamess > output
#
## cat output >> hcnVAll
#
grep 'FINAL ENERGY' output > Energyfile
grep -A6 'COORDINATE        GRADIENT' output > Gradfile
grep -A8 'HESSIAN MATRIX IN INTERNAL COORDINATES' output > Hessfile
grep -A14 'B MATRIX' output > Bmatfile
HCNvriReadOUT
cat hcnVener.dat                >> hcnVEnergyAll
## cat hcnVgrad.dat  leerzeile.dat >> hcnVGradAll
## cat hcnVhesse.dat leerzeile.dat >> hcnVHesseAll
## cat hcnVgmatr.dat leerzeile.dat >> hcnVGmatAll
#   cp  hcnVgmatr.dat hcnVgmold.dat
## cat hcnVbmatr.dat leerzeile.dat >> hcnVBmatAll
#
./HCNvri2 
export status=$? 
done
#              end rgf start-cycle
###################################################
# iteration 
export status=3
while (test $status -ne 10) do
#
# VRI search
while (test $status -eq 3) do
# vri
#
./HCNvri3
export status=$?
##
rm hcnVgrad.dat
rm hcnVhesse.dat
rm hcnVgmatr.dat
##   rm hcnVbmatr.dat
##
while (test $status -eq 4) do
# point for grad, hessian and metric 
./HCNvri4
export status=$?
## cat hcnVpoig.dat leerzeile.dat >> hcnVPointAll
cat obenVhcn hcnVpoig.dat unten > input
#
# call Gamess
rm PUNCH
#rm IRCDATA
pcgamess > output
#
##  cat output >> hcnVAll
#
grep 'FINAL ENERGY' output > Energyfile
grep -A6 'COORDINATE        GRADIENT' output > Gradfile
grep -A8 'HESSIAN MATRIX IN INTERNAL COORDINATES' output > Hessfile
grep -A14 'B MATRIX' output > Bmatfile
HCNvriReadOUT
## cat hcnVener.dat                >> hcnVEnergyAll
## cat hcnVgrad.dat  leerzeile.dat >> hcnVGradAll
## cat hcnVhesse.dat leerzeile.dat >> hcnVHesseAll
## cat hcnVgmatr.dat leerzeile.dat >> hcnVGmatAll
## cat hcnVbmatr.dat leerzeile.dat >> hcnVBmatAll
done
#                     end vri- cycle
done
###################################################
## Uebergang zu RGF cycle               ############
while (test $status -eq 2) do
./HCNvri4
export status=$?
cat hcnVpoig.dat leerzeile.dat > hcnVPointAll
cat obenVhcn hcnVpoig.dat unten > input
#
# call Gamess
rm PUNCH
#rm IRCDATA
pcgamess > output
#
## cat output >> hcnVAll
#
grep 'FINAL ENERGY' output > Energyfile
grep -A6 'COORDINATE        GRADIENT' output > Gradfile
grep -A8 'HESSIAN MATRIX IN INTERNAL COORDINATES' output > Hessfile
grep -A14 'B MATRIX' output > Bmatfile
HCNvriReadOUT
## cat hcnVener.dat                >> hcnVEnergyAll
## cat hcnVgrad.dat  leerzeile.dat >> hcnVGradAll
## cat hcnVhesse.dat leerzeile.dat >> hcnVHesseAll
## cat hcnVgmatr.dat leerzeile.dat >> hcnVGmatAll
## cat hcnVbmatr.dat leerzeile.dat >> hcnVBmatAll
./HCNvri2
export status=$?
# grad + hessian
done
#                      end rgf cycle
## +++++++++++++++++++++++++++++++++++++++
# iter cycle 
./HCNvri5
export status=$?
#                     end iter
done
#                     end cycle over all
###################################################
#
exit