#!/bin/sh

export AMS_JOBNAME="ZN-PES-Scan"

"$AMSBIN/ams" << eor

Task PESScan
GeometryOptimization
    Convergence
        Energy 5.0e-5 [Hartree]
        Gradients 5.0e-3
        Step 5.0e-3 [Angstrom]
    End
End
PESScan
    ScanCoordinate
        nPoints 10
        Distance 1 28 3.205 2.3
        Distance 29 25 3.295 1.5
    End
End
System
    Atoms
        Zr 1.606827593678368 -9.096976358047792 1.296674001470258 
        C 2.894966784924674 -10.06750665855589 3.116739097247684 
        C 2.848056097830828 -9.904699745022638 -0.6383135725649902 
        C 1.919523982210518 -11.03393561931329 2.768988991193588 
        C 2.217205214744859 -8.93716870640689 3.647093843496421 
        C 2.059193852967149 -8.808313746871701 -1.077065578084536 
        C 1.968986123557996 -10.95146162766649 -0.2689707001690811 
        C 0.6399090063435806 -10.49043590327788 3.044661908128802 
        C 0.8271337348867234 -9.202866611438422 3.611130294895854 
        C 0.6960787779465547 -9.17611676228444 -0.9652990127033662 
        C 0.6381291659889925 -10.4940382030014 -0.4427018353920623 
        H 3.968274938753083 -10.23973626443687 3.150138904694908 
        H 3.925829900634177 -9.997945349912792 -0.7478495126405452 
        H 2.121903859583925 -12.06174102349272 2.481236641138343 
        H 2.685694997794996 -8.092386459258561 4.145472900581039 
        H 2.43329578557747 -7.911679996684277 -1.564566594105131 
        H 2.263680319545614 -11.97103748924808 -0.03692581138624703 
        H -0.3028938835259627 -11.03081472770987 2.996762601680838 
        H 0.0540464994525999 -8.597475831479075 4.075206440030451 
        H -0.1462065991403218 -8.611517924590704 -1.354641127037497 
        H -0.2583886437625081 -11.10457655396305 -0.3600321672038432 
        H -0.8566205667005089 -7.767236541040785 1.382271386051153 
        H 0.2632135113933975 -6.743997297988477 0.4721575021009979 
        H 0.3165900553710871 -6.756721104279046 2.237131232787264 
        C 0.1780149940499627 -7.393472798147471 1.353390597023373 
        H 4.831586812004069 -7.793026160413324 0.3362857428213001 
        H 2.986328164594221 -6.146451225014147 0.419582586988879 
        C 4.379327495036891 -7.489559745674621 1.27484959832197 
        C 3.379017813532679 -6.611430753737019 1.320528559246062 
        H 3.018656743028798 -6.204591340224958 2.262252860307104 
        H 4.864145600747222 -7.853274398194681 2.175143700131182 
    End
    Charge 1.0
End

Engine DFTB
    Model GFN1-xTB
    Solvation
        Solvent Toluene
    End
EndEngine
eor