#!/bin/sh

"$ADFBIN/adf" <<eor
    Atoms
    1 O      -6.671420188842       2.809977094318       3.932876684163     R=1.72
    2 O      -4.577135776960       8.376874908984       2.756984637284     R=1.72
    3 Mo      -3.430288705411       3.998201507771       3.645978749047     R=1.992
    4 H      -2.301045026775       2.203989902350       6.171586664052     R=1.30
    5 O      -3.631898399286       0.145432978970       1.251142091648     R=1.72
    6 O      -6.168438360798       6.744128092940       4.445805513075     R=1.72
    7 H      -3.379270656801       5.628052992352       1.065174926577     R=1.30
    8 O      -7.276717700758      -1.117868829017       0.021200200543     R=1.72
    9 O      -3.924579431402      10.624942252805       1.013058519478     R=1.72
    10 Mo      -3.024562637638       9.955624861756       2.371219799383     R=1.992
    11 Mo      -5.604275077902      -0.697452347836       0.407302924231     R=1.992
    12 Mo      -5.342165897167       6.701917535283       2.878027101542     R=1.992
    13 Mo      -6.288449994035       2.935517524404       1.997585436301     R=1.992
    14 O      -3.926828177768       6.436957547399       0.766265072423     R=1.72
    15 O      -0.026555561075       7.066756544777       5.295535501360     R=1.72
    16 O      -2.018681730158       8.713937648118       4.134183056764     R=1.72
    17 O      -5.255442791131       3.253130053063       0.246666570804     R=1.72
    18 Mo      -2.957595543496       0.763508827102       2.825499133368     R=1.992
    19 Mo      -0.406052356205       3.077221056614       4.889275867638     R=1.992
    20 O      -5.313459874313       0.798078246256      -0.814955199055     R=1.72
    21 O       2.637803815412       0.690638207725       3.950516362760     R=1.72
    22 O      -3.429215387735       5.978081131632       3.683723814842     R=1.72
    23 O      -4.168173352688       2.471540200466       2.577011039211     R=1.72
    24 O      -2.295761526642       2.326277958792       3.977622730959     R=1.72
    25 O      -1.328339499699      -0.029344970130       2.997866151198     R=1.72
    26 Mo      -1.541609628256       6.993924478020       4.383065496952     R=1.992
    27 O      -3.985568505591      -0.139728408564       3.970606840623     R=1.72
    28 O      -2.129418939196       8.539217913404       1.343594997332     R=1.72
    29 O      -4.332926137961       3.770093057039       5.157741550303     R=1.72
    30 O       0.394152877020       2.602395037463       3.303673961500     R=1.72
    31 O      -6.859930073204       6.780335484476       1.550410239949     R=1.72
    32 O      -7.992089827562       3.805719605920       1.367858785327     R=1.72
    33 O       1.004991963682       0.217823481534       1.738545227019     R=1.72
    34 O       1.107434319999       3.979316213169       5.970049391311     R=1.72
    35 O      -6.518311619254       1.206729076298       1.599045593705     R=1.72
    36 O      -4.096664174567      10.609540334491       3.940341910970     R=1.72
    37 O       0.075291451774       1.011353632967       5.230778171532     R=1.72
    38 O       0.924459978216      -1.479808368512       4.168807054253     R=1.72
    39 Mo       0.940591667132       0.240052763991       3.753082365611     R=1.992
    40 O      -1.738694928648      11.137373490335       2.614735038483     R=1.72
    41 O      -5.659949658822      -1.403785735601       2.241598571810     R=1.72
    42 H      -4.686857226268       9.835236116015       4.084080091977     R=1.30
    43 O      -1.512066314486       4.568789879316       4.413250281991     R=1.72
    44 H      -5.067695589618      -0.905323697974       2.880902694742     R=1.30
    45 O      -1.507852603445       2.631370086290       6.557657162438     R=1.72
    46 O      -2.643335609705       6.619989950237       6.077418266639     R=1.72
    47 O      -0.991489989767       6.632679585363       2.658382480735     R=1.72
    48 O      -5.138354144156       4.632825721414       2.644534180982     R=1.72
    49 O      -2.433804589572       4.429913688398       1.653243098558     R=1.72
    50 O      -1.397496649455       2.135438675352       1.218566731107     R=1.72
    51 H      -3.439104558180       6.168401970345       5.725013019229     R=1.30
    52 O      -4.699413663960      -1.942907377426      -0.451406910061     R=1.72
    53 H      -5.912495839694       3.155937097694       4.472707377040     R=1.30
    54 H      -1.825148694586       3.074820125718       1.314218138384     R=1.30
    55 H      -0.684169701105       2.218420550013       1.908471874253     R=1.30
    56 H      -5.226359614829       1.708328950065      -0.367658178334     R=1.30
    57 H      -4.347442196567       3.452530848423       0.562834105221     R=1.30
    58 H      -1.767186514108       5.105733635113       1.949033229708     R=1.30
    59 H      -3.318650270066       7.206057408970       0.925690437881     R=1.30
    60 H      -1.652882238812       7.801160742753       1.892386496005     R=1.30
    61 H       0.057651953542       0.250058116656       1.480392823497     R=1.30
    62 H       1.141010410599       5.140739884536       6.084001738662     R=1.30
    63 H      -7.247559062110       5.853556493358       1.291221723494     R=1.30
    64 H      -8.514906275068       3.109004957594       0.845093870633     R=1.30
    End
    Basis
        Type TZP
        Core Large
        CreateOutput None
    End
    GUIBonds
        1 1 53 1.0
        2 3 29 2.0
        3 4 45 1.0
        4 7 14 1.0
        5 9 10 2.0
        6 10 40 2.0
        7 11 20 1.0
        8 13 32 2.0
        9 14 59 1.0
        10 15 26 2.0
        11 17 57 1.0
        12 18 25 2.0
        13 19 34 2.0
        14 19 30 2.0
        15 19 43 2.0
        16 20 56 1.0
        17 28 60 1.0
        18 33 61 1.0
        19 36 42 1.0
        20 38 39 2.0
        21 41 44 1.0
        22 46 51 1.0
        23 49 58 1.0
        24 50 55 1.0
        25 50 54 1.0
        26 1 13 1.0
        27 2 12 1.0
        28 2 10 1.0
        29 3 22 1.0
        30 3 23 1.0
        31 3 24 1.0
        32 3 48 1.0
        33 3 49 1.0
        34 5 18 1.0
        35 5 11 1.0
        36 6 12 2.0
        37 8 11 2.0
        38 10 28 1.0
        39 10 36 1.0
        40 10 16 1.0
        41 11 52 2.0
        42 11 41 1.0
        43 12 31 2.0
        44 12 48 1.0
        45 12 22 1.0
        46 13 35 2.0
        47 13 17 1.0
        48 13 23 1.0
        49 16 26 1.0
        50 18 27 2.0
        51 18 24 1.0
        52 19 45 1.0
        53 19 37 1.0
        54 21 39 2.0
        55 26 47 2.0
        56 26 46 1.0
        57 33 39 1.0
        58 37 39 1.0
        59 62 34 1.0
        60 63 31 1.0
        61 64 32 1.0
    End
    NoPrint LOGFILE
    XC
        GGA PBE
    End
    Relativistic Scalar ZORA
    Geometry
    End
    Charge -5
    SOLVATION
        Surf Delley
        Solv name=Water cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    END
    AnalyticalFreq
    End
    NumericalQuality Good
    ScanFreq -1000 0
    QTAIM
        Enabled Yes
    End

eor


