#!/bin/sh

"$ADFBIN/adf" <<eor
    Atoms
    1 O      -7.177598000000       3.557722000000       2.785747000000     R=1.72
    2 O      -4.691486000000       8.445160000000       1.636921000000     R=1.72
    3 Mo      -3.598427000000       4.287289000000       3.336294000000     R=1.992
    4 H      -2.607603000000       3.514014000000       6.246632000000     R=1.30
    5 O      -3.744151000000      -0.431962000000       2.656944000000     R=1.72
    6 O      -6.505929000000       6.621625000000       2.814292000000     R=1.72
    7 H      -1.437476000000       7.329353000000       1.045437000000     R=1.30
    8 O      -5.859676000000      -1.989400000000       0.000000000000     R=1.72
    9 O      -3.593292000000      10.797475000000       0.000000000000     R=1.72
    10 Mo      -2.585729000000      10.107147000000       1.554277000000     R=1.992
    11 Mo      -4.659431000000      -1.681326000000       1.544707000000     R=1.992
    12 Mo      -5.158034000000       6.749333000000       1.710575000000     R=1.992
    13 Mo      -5.990236000000       2.654424000000       1.608629000000     R=1.992
    14 O      -3.789941161947       6.192019010913       0.297897009786     R=1.72
    15 O       0.112495000000       7.154955000000       4.208664000000     R=1.72
    16 O      -2.003845000000       8.766112000000       2.725995000000     R=1.72
    17 O      -4.610860914171       2.612865644150       0.023068759689     R=1.72
    18 Mo      -3.105143000000       0.913250000000       3.908931000000     R=1.992
    19 Mo      -0.360673000000       3.398989000000       5.054696000000     R=1.992
    20 O      -3.686202000000      -0.956183000000       0.000000000000     R=1.72
    21 O       1.349380000000      -0.193659000000       7.596065000000     R=1.72
    22 O      -3.578213000000       6.249817000000       2.830969000000     R=1.72
    23 O      -4.403780000000       2.432841000000       2.724090000000     R=1.72
    24 O      -2.545909000000       2.802333000000       4.199216000000     R=1.72
    25 O      -1.691424000000       0.223544000000       4.690698000000     R=1.72
    26 Mo      -1.449332000000       6.956510000000       3.516191000000     R=1.992
    27 O      -4.362130000000       0.777557000000       5.100252000000     R=1.72
    28 O      -2.004126000000       8.956049000000       0.000000000000     R=1.72
    29 O      -4.691729000000       4.507344000000       4.643551000000     R=1.72
    30 O      -0.000144000000       2.916379000000       3.382021000000     R=1.72
    31 O      -6.063329000000       6.518610000000       0.000000000000     R=1.72
    32 O      -6.938613000000       3.224848000000       0.000000000000     R=1.72
    33 O      -0.290727000000      -1.846820000000       5.954951000000     R=1.72
    34 O       0.834789000000       4.596073000000       5.429499000000     R=1.72
    35 O      -6.483341000000       0.996690000000       1.707138000000     R=1.72
    36 O      -3.967344000000      10.888875000000       2.691660000000     R=1.72
    37 O       0.290727000000       1.846820000000       5.954951000000     R=1.72
    38 O      -1.349380000000       0.193659000000       7.596065000000     R=1.72
    39 Mo       0.000000000000       0.000000000000       6.516711000000     R=1.992
    40 O      -1.332993000000      11.287422000000       1.708349000000     R=1.72
    41 O      -6.267002000000      -1.697675000000       2.618101000000     R=1.72
    42 H      -4.795853000000      10.366162000000       2.615570000000     R=1.30
    43 O      -1.772788000000       5.090881000000       3.955762000000     R=1.72
    44 H      -6.833299000000      -0.909278000000       2.450052000000     R=1.30
    45 O      -1.704015000000       3.807457000000       6.476316000000     R=1.72
    46 O      -2.473289000000       7.726881000000       4.986053000000     R=1.72
    47 O      -0.940593000000       6.742097000000       1.667864000000     R=1.72
    48 O      -4.870472000000       4.568502000000       1.730750000000     R=1.72
    49 O      -2.537282580746       3.914549594046       1.720126045629     R=1.72
    50 O      -1.579547000000       1.233682000000       2.074603000000     R=1.72
    51 H      -3.238912000000       8.258304000000       4.684333000000     R=1.30
    52 O      -3.956825000000      -3.217528000000       1.872782000000     R=1.72
    53 H      -7.040693000000       4.539564000000       2.850817000000     R=1.30
    54 H      -1.991171000000       1.902009000000       1.484393000000     R=1.30
    55 H      -0.884227000000       1.809438000000       2.536494000000     R=1.30
    56 H      -3.710480227976      -0.006878412586      -0.052730912936     R=1.30
    57 H      -3.818362271917       3.058933891182       0.148089796677     R=1.30
    58 H      -1.897284435936       4.629209189556       1.684572744999     R=1.30
    59 H      -2.952656268830       6.657252941591       0.362017189959     R=1.30
    60 H      -1.144617600370       8.555181471904       0.148830560987     R=1.30
    61 H      -0.395760411600      -2.156671511848       5.083172438849     R=1.30
    End
    Basis
        Type TZP
        Core Large
        CreateOutput None
    End
    GUIBonds
        1 1 53 1.0
        2 27 18 2.0
        3 4 45 1.0
        4 5 18 2.0
        5 6 12 2.0
        6 28 10 1.0
        7 21 39 2.0
        8 8 11 1.0
        9 37 39 1.0
        10 9 10 1.0
        11 38 39 2.0
        12 29 3 2.0
        13 30 19 2.0
        14 31 12 1.0
        15 15 26 2.0
        16 24 18 1.0
        17 20 11 1.0
        18 22 3 1.0
        19 36 10 1.0
        20 19 37 1.0
        21 32 13 1.0
        22 3 23 1.0
        23 34 19 2.0
        24 10 40 2.0
        25 33 39 2.0
        26 11 41 1.0
        27 47 26 1.0
        28 46 51 1.0
        29 46 26 1.0
        30 47 7 1.0
        31 48 3 2.0
        32 24 3 1.0
        33 43 26 1.0
        34 22 12 1.0
        35 43 3 1.0
        36 13 35 2.0
        37 16 26 1.0
        38 36 42 1.0
        39 11 52 2.0
        40 18 25 2.0
        41 41 44 1.0
        42 54 50 1.0
        43 55 50 1.0
        44 1 13 1.0
        45 2 12 2.0
        46 13 23 1.0
        47 45 19 1.0
        48 17 13 1.0
        49 16 10 1.0
        50 56 20 1.0
        51 57 17 1.0
        52 58 49 1.0
        53 59 14 1.0
        54 60 28 1.0
        55 61 33 1.0
    End
    NoPrint LOGFILE
    XC
        GGA PBE
    End
    Relativistic Scalar ZORA
    Geometry
    End
    Charge -8
    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


