#! /bin/sh

echo "DFTB3 + UFF"

AMS_JOBNAME=UFF $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
    Atoms
        C -0.429616 1.62129 0.448687
        C -1.6565 0.945987 0.447048
        C -1.68511 -0.45418 0.44573
        C -0.486837 -1.17904 0.446051
        C 0.740044 -0.50373 0.447689
        C 0.768654 0.89643 0.449007
        H -2.57203 1.49981 0.446804
        H -2.6225 -0.97013 0.444478
        H -0.508696 -2.24881 0.445044
        H 1.65557 -1.05755 0.447934
        H 1.70604 1.41239 0.450259
        H -0.40755 2.70106 0.449704
        C -0.380193 0.689878 -2.96514
        C -1.60708 0.014575 -2.96678
        C -1.63569 -1.38559 -2.9681
        C -0.437414 -2.11045 -2.96778
        C 0.789467 -1.43514 -2.96614
        C 0.818077 -0.034982 -2.96482
        H -2.5226 0.568394 -2.96702
        H -2.57307 -1.90154 -2.96935
        H -0.459273 -3.18022 -2.96878
        H 1.705 -1.98896 -2.96589
        H 1.75547 0.480974 -2.96357
        H -0.358124 1.76965 -2.96412
    End
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
   DispersionCorrection UFF
EndEngine

eor


echo "DFTB3 + ULG"

AMS_JOBNAME=ULG $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
    Atoms
        C -0.429616 1.62129 0.448687
        C -1.6565 0.945987 0.447048
        C -1.68511 -0.45418 0.44573
        C -0.486837 -1.17904 0.446051
        C 0.740044 -0.50373 0.447689
        C 0.768654 0.89643 0.449007
        H -2.57203 1.49981 0.446804
        H -2.6225 -0.97013 0.444478
        H -0.508696 -2.24881 0.445044
        H 1.65557 -1.05755 0.447934
        H 1.70604 1.41239 0.450259
        H -0.40755 2.70106 0.449704
        C -0.380193 0.689878 -2.96514
        C -1.60708 0.014575 -2.96678
        C -1.63569 -1.38559 -2.9681
        C -0.437414 -2.11045 -2.96778
        C 0.789467 -1.43514 -2.96614
        C 0.818077 -0.034982 -2.96482
        H -2.5226 0.568394 -2.96702
        H -2.57307 -1.90154 -2.96935
        H -0.459273 -3.18022 -2.96878
        H 1.705 -1.98896 -2.96589
        H 1.75547 0.480974 -2.96357
        H -0.358124 1.76965 -2.96412
    End
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
   DispersionCorrection ULG
EndEngine

eor


echo "DFTB3 + D2"

AMS_JOBNAME=D2 $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
    Atoms
        C -0.429616 1.62129 0.448687
        C -1.6565 0.945987 0.447048
        C -1.68511 -0.45418 0.44573
        C -0.486837 -1.17904 0.446051
        C 0.740044 -0.50373 0.447689
        C 0.768654 0.89643 0.449007
        H -2.57203 1.49981 0.446804
        H -2.6225 -0.97013 0.444478
        H -0.508696 -2.24881 0.445044
        H 1.65557 -1.05755 0.447934
        H 1.70604 1.41239 0.450259
        H -0.40755 2.70106 0.449704
        C -0.380193 0.689878 -2.96514
        C -1.60708 0.014575 -2.96678
        C -1.63569 -1.38559 -2.9681
        C -0.437414 -2.11045 -2.96778
        C 0.789467 -1.43514 -2.96614
        C 0.818077 -0.034982 -2.96482
        H -2.5226 0.568394 -2.96702
        H -2.57307 -1.90154 -2.96935
        H -0.459273 -3.18022 -2.96878
        H 1.705 -1.98896 -2.96589
        H 1.75547 0.480974 -2.96357
        H -0.358124 1.76965 -2.96412
    End
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
   DispersionCorrection D2
EndEngine

eor


echo "DFTB3 + D3-BJ"

AMS_JOBNAME=D3BJ $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
    Atoms
        C -0.429616 1.62129 0.448687
        C -1.6565 0.945987 0.447048
        C -1.68511 -0.45418 0.44573
        C -0.486837 -1.17904 0.446051
        C 0.740044 -0.50373 0.447689
        C 0.768654 0.89643 0.449007
        H -2.57203 1.49981 0.446804
        H -2.6225 -0.97013 0.444478
        H -0.508696 -2.24881 0.445044
        H 1.65557 -1.05755 0.447934
        H 1.70604 1.41239 0.450259
        H -0.40755 2.70106 0.449704
        C -0.380193 0.689878 -2.96514
        C -1.60708 0.014575 -2.96678
        C -1.63569 -1.38559 -2.9681
        C -0.437414 -2.11045 -2.96778
        C 0.789467 -1.43514 -2.96614
        C 0.818077 -0.034982 -2.96482
        H -2.5226 0.568394 -2.96702
        H -2.57307 -1.90154 -2.96935
        H -0.459273 -3.18022 -2.96878
        H 1.705 -1.98896 -2.96589
        H 1.75547 0.480974 -2.96357
        H -0.358124 1.76965 -2.96412
    End
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
   DispersionCorrection D3-BJ
EndEngine

eor


echo "DFTB3 + D4"

AMS_JOBNAME=D4 $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
    Atoms
        C -0.429616 1.62129 0.448687
        C -1.6565 0.945987 0.447048
        C -1.68511 -0.45418 0.44573
        C -0.486837 -1.17904 0.446051
        C 0.740044 -0.50373 0.447689
        C 0.768654 0.89643 0.449007
        H -2.57203 1.49981 0.446804
        H -2.6225 -0.97013 0.444478
        H -0.508696 -2.24881 0.445044
        H 1.65557 -1.05755 0.447934
        H 1.70604 1.41239 0.450259
        H -0.40755 2.70106 0.449704
        C -0.380193 0.689878 -2.96514
        C -1.60708 0.014575 -2.96678
        C -1.63569 -1.38559 -2.9681
        C -0.437414 -2.11045 -2.96778
        C 0.789467 -1.43514 -2.96614
        C 0.818077 -0.034982 -2.96482
        H -2.5226 0.568394 -2.96702
        H -2.57307 -1.90154 -2.96935
        H -0.459273 -3.18022 -2.96878
        H 1.705 -1.98896 -2.96589
        H 1.75547 0.480974 -2.96357
        H -0.358124 1.76965 -2.96412
    End
End

Engine DFTB
   ResourcesDir DFTB.org/3ob-3-1
   Model DFTB3
   DispersionCorrection D4
EndEngine

eor