#!/bin/sh

"$ADFBIN/adf" <<eor
    Atoms
    1 Mo       3.121984000000       2.023159000000      11.837508000000     R=1.992
    2 Mo       4.710881000000       5.254985000000      11.420504000000     R=1.992
    3 Mo       3.308248000000       8.373222000000      12.689981000000     R=1.992
    4 O       4.929963000000       4.989383000000       9.722996000000     R=1.72
    5 O       6.275589000000       5.577691000000      12.089859000000     R=1.72
    6 O       1.614080000000       1.956736000000      12.685281000000     R=1.72
    7 O       2.779046000000       1.958016000000      10.139874000000     R=1.72
    8 O       3.556233000000       6.760657000000      11.656573000000     R=1.72
    9 O       4.649694000000       8.610139000000      13.761073000000     R=1.72
    10 O       1.887416000000       8.184893000000      13.661237000000     R=1.72
    11 O       3.172241000000       9.939290000000      11.607808000000     R=1.72
    12 O       4.000947000000       3.689497000000      12.261140000000     R=1.72
    13 O       4.199370000000       0.500944000000      12.241552000000     R=1.72
    14 H       4.015371000000       0.099907000000      13.119864000000     R=1.30
    End
    Basis
        Type TZP
        Core Large
        CreateOutput None
    End
    GUIBonds
        1 3 10 2.0
        2 3 8 1.0
        3 13 14 1.0
        4 1 6 2.0
        5 1 7 2.0
        6 1 13 1.0
        7 1 12 1.0
        8 2 4 2.0
        9 2 5 2.0
        10 2 8 1.0
        11 2 12 1.0
        12 3 9 2.0
        13 3 11 1.0
    End
    NoPrint LOGFILE
    XC
        GGA PBE
    End
    Relativistic Scalar ZORA
    Geometry
        Iterations 500
    End
    Charge -1.0
    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


