#!/bin/sh

AMS_JOBNAME=0D $AMSBIN/ams << EOF

Task GeometryOptimization

GeometryOptimization
   Convergence Gradients=1.0e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF

echo "Relevant frequencies after optimisation"
$AMSBIN/amsreport 0D.results/dftb.rkf "Vibrations%Frequencies[cm-1]#1:18##1"
echo "End relevant frequencies"

AMS_JOBNAME=1D $AMSBIN/ams << EOF

Task GeometryOptimization

GeometryOptimization
   Convergence Gradients=1.0e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
   Lattice
      50.0  0.0  0.0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF

echo "Relevant frequencies after optimisation"
$AMSBIN/amsreport 1D.results/dftb.rkf "Vibrations%Frequencies[cm-1]#3:20##1"
echo "End relevant frequencies"

AMS_JOBNAME=2D $AMSBIN/ams << EOF

Task GeometryOptimization

GeometryOptimization
   Convergence Gradients=1.0e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
   Lattice
      50.0  0.0  0.0
      0.0  50.0  0.0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF

echo "Relevant frequencies after optimisation"
$AMSBIN/amsreport 2D.results/dftb.rkf "Vibrations%Frequencies[cm-1]#4:21##1"
echo "End relevant frequencies"

AMS_JOBNAME=3D $AMSBIN/ams << EOF

Task GeometryOptimization

GeometryOptimization
   Convergence Gradients=1.0e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
   Lattice
      50.0  0.0  0.0
      0.0  50.0  0.0
      0.0   0.0 50.0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF

echo "Relevant frequencies after optimisation"
$AMSBIN/amsreport 3D.results/dftb.rkf "Vibrations%Frequencies[cm-1]#4:21##1"
echo "End relevant frequencies"