#! /bin/sh

cat <<eor > mol.xyz
36

H       0.766097657598      -2.768081018033      -2.876300126478    region=hess
H      -0.644603976315      -2.714699771693      -3.929852776492    region=hess
C      -0.314948403193      -2.901426268843      -2.908504973433    region=hess
H      -0.525208929148      -3.944769739904      -2.674640344590    region=hess
H      -1.659140560000      -2.541065820000      -1.240914090000    
H       0.637739730000      -1.797283340000      -0.540602480000    
H       0.603811710000      -0.541646840000      -1.760941100000    
H      -1.694120490000      -1.284261220000      -2.461059940000    
C      -1.020738570000      -1.956617890000      -1.915045680000    
C      -0.035811270000      -1.127675680000      -1.089473150000    
C      -0.737469990000      -0.190898040000      -0.106418940000    
H      -1.376897440000      -0.775607050000       0.566750310000    
H      -1.411731640000       0.479328280000      -0.654571120000    
C       0.248194490000       0.638103820000       0.715570210000    
H       0.887974040000       1.223068560000       0.044475600000    
C      -0.460306390000       1.579379480000       1.701432460000    
H       3.444573290000       6.004736970000       2.731567780000    
H       0.919641810000      -0.027959660000       1.269936690000    
H      -1.069142800000       0.981241120000       2.389125900000    
H      -1.159317960000       2.220389850000       1.149887980000    
C       0.514968080000       2.419179460000       2.496433200000    
C       0.820924370000       2.058868020000       3.798151210000    
C       1.746750310000       2.796607360000       4.568985860000    
C       2.373333170000       3.899456660000       4.033228060000    
C       2.454935040000       5.835427930000       0.837034550000    
C       1.524064120000       5.107109800000       0.061961810000    
C       0.889322320000       4.002365640000       0.587927370000    
C       1.153526110000       3.565291180000       1.917194200000    
C       2.093121000000       4.309192450000       2.700422740000    
C       2.730884060000       5.445174340000       2.128828880000    
H       0.337576610000       1.188182970000       4.238172010000    
H       1.961399330000       2.484594700000       5.588953990000    
H       3.089298910000       4.469787090000       4.622399420000    
H       2.948386600000       6.705375610000       0.408799030000    
H       1.308349370000       5.424773150000      -0.956092870000    
H       0.173208090000       3.458554860000      -0.024205760000    
eor


AMS_JOBNAME=hessian $AMSBIN/ams << eor

Task SinglePoint

Properties
   Hessian True
End

System
   GeometryFile mol.xyz
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
EndEngine
eor



AMS_JOBNAME=TS $AMSBIN/ams << eor

Task TransitionStateSearch

System
   GeometryFile mol.xyz
End

Properties
   NormalModes True
   SelectedRegionForHessian hess
End

Constraints
   Atom 5
   Atom 6
   Atom 7
   Atom 8
   Atom 9
   Atom 10
   Atom 11
   Atom 12
   Atom 13
   Atom 14
   Atom 15
   Atom 16
   Atom 17
   Atom 18
   Atom 19
   Atom 20
   Atom 21
   Atom 22
   Atom 23
   Atom 24
   Atom 25
   Atom 26
   Atom 27
   Atom 28
   Atom 29
   Atom 30
   Atom 31
   Atom 32
   Atom 33
   Atom 34
   Atom 35
   Atom 36
End

GeometryOptimization
   CoordinateType Cartesian
   InitialHessian 
      Type FromFile
      File hessian.results/dftb.rkf
   End
End

TransitionStateSearch
   ModeToFollow 1
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
EndEngine
eor