#!/bin/sh

export AMS_JOBNAME="ZN-TS-Opt"

$AMSBIN/ams << eor

Task TransitionStateSearch
System
    Atoms
        Zr 1.769384741783142 -9.13770580291748 1.290359139442444 
        C 2.912158489227295 -10.16450595855713 3.175872087478638 
        C 2.871190547943115 -9.970251083374023 -0.7144740223884583 
        C 1.910245656967163 -11.07668209075928 2.760596036911011 
        C 2.261012077331543 -9.01655101776123 3.702245473861694 
        C 2.066982746124268 -8.879396438598633 -1.140115737915039 
        C 2.004912853240967 -10.99704647064209 -0.2647922039031982 
        C 0.6451547145843506 -10.47673416137695 2.987918376922607 
        C 0.8673190474510193 -9.21247673034668 3.592803955078125 
        C 0.7125753164291382 -9.228628158569336 -0.9431257843971252 
        C 0.6696050763130188 -10.52956104278564 -0.3803415298461914 
        H 3.974189519882202 -10.38469219207764 3.255395174026489 
        H 3.940207004547119 -10.07504272460938 -0.8825709819793701 
        H 2.076730251312256 -12.10872364044189 2.464403629302979 
        H 2.745811462402344 -8.198482513427734 4.227530002593994 
        H 2.424678802490234 -7.993311405181885 -1.657181859016418 
        H 2.302525043487549 -12.01464176177979 -0.0266646035015583 
        H -0.3182720541954041 -10.97139739990234 2.889063835144043 
        H 0.1002469435334206 -8.569153785705566 4.014732360839844 
        H -0.146669402718544 -8.655765533447266 -1.280913233757019 
        H -0.2264363318681717 -11.1284761428833 -0.2352032512426376 
        H 0.09916994720697403 -7.955306529998779 1.343645334243774 
        H 0.5408426523208618 -6.487744808197021 0.4306406378746033 
        H 0.5315550565719604 -6.453900337219238 2.197201490402222 
        C 0.7900601625442505 -7.057512760162354 1.326992630958557 
        H 4.354002475738525 -7.722729682922363 0.3230350613594055 
        H 2.706212282180786 -5.948649406433105 0.5150501728057861 
        C 3.85017466545105 -7.576046943664551 1.276038885116577 
        C 2.838889837265015 -6.606514930725098 1.370591878890991 
        H 2.736803531646729 -6.093877792358398 2.324795484542847 
        H 4.41024923324585 -7.850702285766602 2.167807817459106 
    End
    Charge 1.0
End
Properties
    NormalModes Yes
End
GeometryOptimization
    InitialHessian
        Type Calculate
    End
End

Engine DFTB
    Model GFN1-xTB
    Solvation
        Solvent Toluene
    End
EndEngine

eor