#!/bin/sh

"$AMSBIN/ams" << eor

Task GeometryOptimization
GeometryOptimization
    Convergence
        Energy 5e-05
        Gradients 0.01
    End
End
System
    Atoms
        Tc 11.89416111310005 6.306324587359966 5.621936145919657 adf.R=1.967
        Tc 10.14821927120421 9.188122889948497 4.183224010284945 adf.R=1.967
        Tc 14.82755841670943 6.293309547761943 3.404997686676426 adf.R=1.967
        Tc 10.25482767318028 3.677362655992628 3.919014978938806 adf.R=1.967
        Tc 13.67680168825285 3.411599808481605 7.011046604587716 adf.R=1.967
        Tc 14.08218714788511 8.665555787328403 7.186142882581783 adf.R=1.967
        O 6.400186333113751 3.926194615821369 9.810506878321958 adf.R=1.72
        H 11.15731234025154 7.954161130174084 10.29441462143351 adf.R=1.30
        Tc 12.02779147073913 12.13604503903472 3.465334450178915 adf.R=1.967
        Tc 7.912188213065002 10.7470814310238 1.627950561033928 adf.R=1.967
        Tc 11.01945188612316 7.826621563675252 0.8441610158657921 adf.R=1.967
        O 12.25435043997386 4.910603250035696 11.73436563562475 adf.R=1.72
        O 5.765065064211511 6.388729065518261 4.680064279825871 adf.R=1.72
        O 8.845819218216796 6.831257333694087 10.32587424393927 adf.R=1.72
        O 9.845745101057226 7.275919973241949 13.01310404670213 adf.R=1.72
        O 11.22156152905246 7.947800201727564 5.053320730961749 adf.R=1.72
        O 9.205864013076049 9.517709375304303 5.742611117602475 adf.R=1.72
        O 13.11646981738356 6.233100029106848 4.109638094731731 adf.R=1.72
        O 14.97178099883806 7.661170936961852 2.390484691543901 adf.R=1.72
        O 15.99004159514073 6.406810233474056 4.650369880060467 adf.R=1.72
        O 15.12635487137439 4.883958624778392 2.485604071970462 adf.R=1.72
        O 10.47900118571504 5.451977126675549 4.455361097514078 adf.R=1.72
        O 9.728553506231428 2.700219802519399 5.21621157066348 adf.R=1.72
        O 11.68858580796106 3.018586760026966 3.268308184775412 adf.R=1.72
        O 9.047550567738226 3.690115075859291 2.71120514913975 adf.R=1.72
        O 12.46978079043802 4.467797300604582 6.105555244785667 adf.R=1.72
        O 15.10354202574963 3.22830206852776 6.083043592932044 adf.R=1.72
        O 12.97509864016539 1.872183366216757 7.261046231426531 adf.R=1.72
        O 14.08766415623739 4.094461561812182 8.522788454931407 adf.R=1.72
        O 13.38340333045068 7.034448142648493 6.72021629450472 adf.R=1.72
        O 15.43609415540637 8.421317627511074 8.195704164297165 adf.R=1.72
        O 14.55239229436803 9.550422094983919 5.804337135326548 adf.R=1.72
        O 12.85343646241049 9.532296153123411 8.032668693874211 adf.R=1.72
        O 11.36008425274384 10.65459793266494 4.39717492013781 adf.R=1.72
        O 12.96658280511382 11.59901349874768 2.144570178593806 adf.R=1.72
        O 13.01232158737886 13.04456243164402 4.522476779691938 adf.R=1.72
        O 10.76960219383304 13.12568946506504 2.873767370648248 adf.R=1.72
        O 8.809126211144303 10.24034663651529 3.15491500280465 adf.R=1.72
        O 8.966285891802034 10.70625180834846 0.2820519620244647 adf.R=1.72
        O 6.611537817001491 9.667960092041277 1.351071473099057 adf.R=1.72
        O 7.304963452215083 12.33438090207679 1.79798622308816 adf.R=1.72
        O 10.95851105699755 8.732181244656894 2.45140710490549 adf.R=1.72
        O 11.73319995710861 8.79742081625586 -0.3657679536586291 adf.R=1.72
        O 10.49044515724744 4.869628556607092 9.408478749534551 adf.R=1.72
        O 11.93080268622182 6.391947928215301 1.009622852727099 adf.R=1.72
        O 9.704743330616962 3.835913211169675 12.01079482726959 adf.R=1.72
        O 9.426197345676137 7.3971179524918 0.3905091563561039 adf.R=1.72
        H 9.351464097509702 6.638733415870686 4.013311471192465 adf.R=1.30
        O 4.675871780287419 6.901267874891805 7.197723831370515 adf.R=1.72
        O 3.963999245130029 8.483118951602345 5.014053564307144 adf.R=1.72
        O 6.633667409674784 8.762930207761537 6.107950506689581 adf.R=1.72
        Tc 8.07142603498224 9.530686626269032 7.23006231245433 adf.R=1.967
        Tc 9.624589437745071 6.457436817321056 8.570121961863681 adf.R=1.967
        Tc 5.223651410085182 10.00919551780031 9.537970140299203 adf.R=1.967
        Tc 9.896775313991993 12.22063044678497 8.629309486421011 adf.R=1.967
        Tc 6.347210885473858 12.51685283469069 5.830346728935683 adf.R=1.967
        Tc 5.242777331588088 7.617583037392262 5.751140046057358 adf.R=1.967
        O 6.300140570412069 3.342986774925027 7.09110646132697 adf.R=1.72
        O 8.171024156787485 5.360456193845248 7.979275871111461 adf.R=1.72
        Tc 7.332087194183145 3.733089020749466 8.39310784499002 adf.R=1.967
        Tc 11.03178776613363 4.011758343777346 10.94406679827965 adf.R=1.967
        Tc 8.458579857520684 7.44928295849198 12.02945514681666 adf.R=1.967
        O 7.164370989246999 6.562451162887278 12.70147232841204 adf.R=1.72
        O 8.429157327918809 2.449247258002849 8.631970138539319 adf.R=1.72
        O 8.042985316301513 9.104357405612985 11.98359694864055 adf.R=1.72
        O 11.63864261785419 2.464544259453394 10.54424545220122 adf.R=1.72
        O 8.782404812357115 7.941745182231738 7.837916940630828 adf.R=1.72
        O 10.69437395470509 6.291585527033567 7.091306172223356 adf.R=1.72
        O 6.816509644819633 9.527379200503049 8.739489044361346 adf.R=1.72
        O 4.726711671094106 8.765264606363184 10.59944280819267 adf.R=1.72
        O 4.017676882869021 10.23885253452311 8.349687276741763 adf.R=1.72
        O 5.411093574113455 11.45646926377133 10.42715462324796 adf.R=1.72
        O 9.393491108956017 10.45707581189581 8.360087878098788 adf.R=1.72
        O 10.53470995902464 12.88308495170472 7.188832274562595 adf.R=1.72
        O 8.596271140725282 13.19537114495256 9.159323044341395 adf.R=1.72
        O 11.11562381234422 12.22645511014467 9.828383695640907 adf.R=1.72
        O 7.424105484495466 11.34819458681623 6.747559942092394 adf.R=1.72
        O 5.260282090883237 13.27314060157924 6.916146665277433 adf.R=1.72
        O 7.32317036649458 13.71954518948285 5.102780605139349 adf.R=1.72
        O 5.447284296430492 11.71494145321999 4.620144752767089 adf.R=1.72
        O 11.32285201516176 7.613213134389113 9.403144671310988 adf.R=1.72
        H 11.68828734897579 8.382664321311289 8.912512349148722 adf.R=1.30
        O 8.818384098634514 7.471493565441627 3.898692323326918 adf.R=1.72
        H 8.389394235777251 7.411454611805401 3.030931749930258 adf.R=1.30
    End
    Charge -2
    BondOrders
         1 16 1.0
         1 18 1.0
         1 22 1.0
         1 26 1.0
         1 30 1.0
         1 68 1.0
         2 16 1.0
         2 17 1.0
         2 34 1.0
         2 38 1.0
         2 42 1.0
         2 83 1.0
         3 18 1.0
         3 19 1.0
         3 20 1.0
         3 21 1.0
         4 22 1.0
         4 23 1.0
         4 24 1.0
         4 25 1.0
         5 26 1.0
         5 27 1.0
         5 28 1.0
         5 29 1.0
         6 30 1.0
         6 31 1.0
         6 32 1.0
         6 33 1.0
         7 60 1.0
         8 81 1.0
         9 34 1.0
         9 35 1.0
         9 36 1.0
         9 37 1.0
         10 38 1.0
         10 39 1.0
         10 40 1.0
         10 41 1.0
         11 42 1.0
         11 43 1.0
         11 45 1.0
         11 47 1.0
         12 61 1.0
         13 57 1.0
         14 53 1.0
         14 62 1.0
         15 62 1.0
         17 52 1.0
         44 53 1.0
         44 61 1.0
         46 61 1.0
         48 83 1.0
         49 57 1.0
         50 57 1.0
         51 52 1.0
         51 57 1.0
         52 67 1.0
         52 69 1.0
         52 73 1.0
         52 77 1.0
         53 59 1.0
         53 67 1.0
         53 68 1.0
         53 81 1.0
         54 69 1.0
         54 70 1.0
         54 71 1.0
         54 72 1.0
         55 73 1.0
         55 74 1.0
         55 75 1.0
         55 76 1.0
         56 77 1.0
         56 78 1.0
         56 79 1.0
         56 80 1.0
         58 60 1.0
         59 60 1.0
         60 64 1.0
         61 66 1.0
         62 63 1.0
         62 65 1.0
         81 82 1.0
         83 84 1.0
    End
End

Engine ADF
    Basis
        Type TZP
    End
    SpinPolarization 0.0
    XC
        GGA OPBE
    End
    Unrestricted Yes
    Solvation
        Surf Delley
        Solv name=Water cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
eor

