 
    Atoms
    1 O      -7.177598000000       3.557722000000       2.785747000000     R=1.72
    2 O      -4.691486000000       8.445160000000       1.636921000000     R=1.72
    3 H      -3.238912000000       8.258304000000      -4.684333000000     R=1.30
    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 O      -6.505929000000       6.621625000000      -2.814292000000     R=1.72
    8 O      -5.859676000000      -1.989400000000       0.000000000000     R=1.72
    9 O      -3.593292000000      10.797475000000       0.000000000000     R=1.72
    10 O      -3.744151000000      -0.431962000000      -2.656944000000     R=1.72
    11 O      -7.177598000000       3.557722000000      -2.785747000000     R=1.72
    12 O      -4.870472000000       4.568502000000      -1.730750000000     R=1.72
    13 O      -1.791754850000       4.024555550000      -6.383197390000     R=1.72
    14 O      -3.501446000000       6.074496000000       0.000000000000     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      -4.590792000000       2.612261000000       0.000000000000     R=1.72
    18 O      -4.362130000000       0.777557000000      -5.100252000000     R=1.72
    19 O      -4.691486000000       8.445160000000      -1.636921000000     R=1.72
    20 O      -3.686202000000      -0.956183000000       0.000000000000     R=1.72
    21 O      -1.812928590000       1.184663170000      -2.355213580000     R=1.72
    22 O      -3.578213000000       6.249817000000       2.830969000000     R=1.72
    23 O      -6.483341000000       0.996690000000      -1.707138000000     R=1.72
    24 O      -2.545909000000       2.802333000000       4.199216000000     R=1.72
    25 O       0.202987150000       2.063918550000      -5.861832390000     R=1.72
    26 O      -4.403780000000       2.432841000000      -2.724090000000     R=1.72
    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      -3.956825000000      -3.217528000000      -1.872782000000     R=1.72
    34 O       0.834789000000       4.596073000000       5.429499000000     R=1.72
    35 H      -2.695342850000       3.731112550000      -6.153513390000     R=1.30
    36 O      -6.267002000000      -1.697675000000      -2.618101000000     R=1.72
    37 O      -1.332993000000      11.287422000000      -1.708349000000     R=1.72
    38 O      -3.967344000000      10.888875000000      -2.691660000000     R=1.72
    39 O      -1.691424000000       0.223544000000      -4.690698000000     R=1.72
    40 O      -2.325752000000       3.840247000000      -1.397956000000     R=1.72
    41 O      -4.691729000000       4.507344000000      -4.643551000000     R=1.72
    42 O      -3.578213000000       6.249817000000      -2.830969000000     R=1.72
    43 O      -1.772788000000       5.090881000000       3.955762000000     R=1.72
    44 O      -2.003845000000       8.766112000000      -2.725995000000     R=1.72
    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       0.342288550000       7.184152460000      -4.310548420000     R=1.72
    50 O      -0.940593000000       6.742097000000      -1.667864000000     R=1.72
    51 O      -2.473289000000       7.726881000000      -4.986053000000     R=1.72
    52 O      -1.772788000000       5.090881000000      -3.955762000000     R=1.72
    53 O       0.747049150000       4.813171550000      -5.336380390000     R=1.72
    54 O      -0.087883850000       3.133477550000      -3.288902390000     R=1.72
    55 O      -2.545909000000       2.802333000000      -4.199216000000     R=1.72
    56 O      -2.325752000000       3.840247000000       1.397956000000     R=1.72
    57 O      -3.967344000000      10.888875000000       2.691660000000     R=1.72
    58 Mo      -3.598427000000       4.287289000000       3.336294000000     R=1.992
    59 H      -1.117608590000       1.760419170000      -2.817104580000     R=1.30
    60 Mo      -2.585729000000      10.107147000000       1.554277000000     R=1.992
    61 Mo      -4.659431000000      -1.681326000000       1.544707000000     R=1.992
    62 Mo      -5.158034000000       6.749333000000       1.710575000000     R=1.992
    63 Mo      -5.990236000000       2.654424000000       1.608629000000     R=1.992
    64 Mo      -3.105143000000       0.913250000000       3.908931000000     R=1.992
    65 Mo      -0.360673000000       3.398989000000       5.054696000000     R=1.992
    66 O       1.349380000000      -0.193659000000       7.596065000000     R=1.72
    67 O      -4.403780000000       2.432841000000       2.724090000000     R=1.72
    68 O      -1.691424000000       0.223544000000       4.690698000000     R=1.72
    69 Mo      -1.449332000000       6.956510000000       3.516191000000     R=1.992
    70 Mo      -1.449332000000       6.956510000000      -3.516191000000     R=1.992
    71 O      -6.483341000000       0.996690000000       1.707138000000     R=1.72
    72 Mo      -0.448412850000       3.616087550000      -4.961577390000     R=1.992
    73 O       0.290727000000       1.846820000000       5.954951000000     R=1.72
    74 O      -1.349380000000       0.193659000000       7.596065000000     R=1.72
    75 Mo      -3.105143000000       0.913250000000      -3.908931000000     R=1.992
    76 O      -1.332993000000      11.287422000000       1.708349000000     R=1.72
    77 O      -6.267002000000      -1.697675000000       2.618101000000     R=1.72
    78 Mo      -5.990236000000       2.654424000000      -1.608629000000     R=1.992
    79 Mo      -5.158034000000       6.749333000000      -1.710575000000     R=1.992
    80 Mo      -3.342658000000       4.261620000000       0.000000000000     R=1.992
    81 Mo      -4.659431000000      -1.681326000000      -1.544707000000     R=1.992
    82 Mo      -2.585729000000      10.107147000000      -1.554277000000     R=1.992
    83 Mo      -3.598427000000       4.287289000000      -3.336294000000     R=1.992
    84 H      -7.040693000000       4.539564000000       2.850817000000     R=1.30
    85 H      -1.991171000000       1.902009000000       1.484393000000     R=1.30
    86 H      -0.884227000000       1.809438000000       2.536494000000     R=1.30
    87 H      -1.437476000000       7.329353000000       1.045437000000     R=1.30
    88 O      -0.290727000000      -1.846820000000       5.954951000000     R=1.72
    89 H      -0.269381740000       1.426431400000      -5.616119940000     R=1.30
    90 H      -7.040693000000       4.539564000000      -2.850817000000     R=1.30
    91 H      -4.795853000000      10.366162000000       2.615570000000     R=1.30
    92 H      -6.833299000000      -0.909278000000       2.450052000000     R=1.30
    93 O      -1.579547000000       1.233682000000       2.074603000000     R=1.72
    94 H      -3.238912000000       8.258304000000       4.684333000000     R=1.30
    95 H      -6.833299000000      -0.909278000000      -2.450052000000     R=1.30
    96 H      -4.795853000000      10.366162000000      -2.615570000000     R=1.30
    97 Mo       0.000000000000       0.000000000000       6.516711000000     R=1.992
    98 O      -3.956825000000      -3.217528000000       1.872782000000     R=1.72
    99 H      -1.437476000000       7.329353000000      -1.045437000000     R=1.30
    100 H       0.829826720000       6.494467640000      -4.706197260000     R=1.30
    End
    GUIBonds
        1 1 84 1.0
        2 3 51 1.0
        3 4 45 1.0
        4 5 64 2.0
        5 6 62 2.0
        6 7 79 2.0
        7 8 81 1.0
        8 8 61 1.0
        9 9 82 1.0
        10 9 60 1.0
        11 10 75 2.0
        12 11 90 1.0
        13 12 83 2.0
        14 13 35 1.0
        15 15 69 2.0
        16 20 81 1.0
        17 20 61 1.0
        18 21 59 1.0
        19 25 89 1.0
        20 32 78 1.0
        21 32 63 1.0
        22 33 81 2.0
        23 34 65 2.0
        24 36 95 1.0
        25 38 96 1.0
        26 39 75 2.0
        27 40 80 2.0
        28 46 94 1.0
        29 46 69 1.0
        30 47 87 1.0
        31 48 58 2.0
        32 49 100 1.0
        33 49 70 1.0
        34 50 99 1.0
        35 51 70 1.0
        36 53 72 2.0
        37 56 80 2.0
        38 57 91 1.0
        39 61 98 2.0
        40 64 68 2.0
        41 77 92 1.0
        42 85 93 1.0
        43 86 93 1.0
        44 1 63 1.0
        45 2 62 2.0
        46 11 78 1.0
        47 13 72 1.0
        48 14 80 2.0
        49 16 60 1.0
        50 16 69 1.0
        51 17 80 1.0
        52 17 63 1.0
        53 18 75 2.0
        54 19 79 2.0
        55 21 75 1.0
        56 22 62 1.0
        57 22 58 1.0
        58 23 78 2.0
        59 24 64 1.0
        60 24 58 1.0
        61 25 72 1.0
        62 26 78 1.0
        63 26 83 1.0
        64 27 64 2.0
        65 28 60 1.0
        66 28 82 1.0
        67 29 58 2.0
        68 30 65 2.0
        69 31 62 1.0
        70 31 79 1.0
        71 36 81 1.0
        72 37 82 2.0
        73 38 82 1.0
        74 41 83 2.0
        75 42 79 1.0
        76 42 83 1.0
        77 43 69 1.0
        78 43 58 1.0
        79 44 82 1.0
        80 44 70 1.0
        81 45 65 1.0
        82 47 69 1.0
        83 50 70 1.0
        84 52 70 1.0
        85 52 83 1.0
        86 54 72 2.0
        87 55 75 1.0
        88 55 83 1.0
        89 57 60 1.0
        90 58 67 1.0
        91 60 76 2.0
        92 60 82 3.0
        93 61 77 1.0
        94 61 81 3.0
        95 63 71 2.0
        96 63 67 1.0
        97 63 78 3.0
        98 65 73 1.0
        99 66 97 2.0
        100 73 97 1.0
        101 74 97 2.0
        102 88 97 2.0
    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

