#!/bin/sh

"$ADFBIN/adf" <<eor
    Atoms
    1 O      -0.814850274820       1.312209451712       2.250044592952     R=1.72
    2 H      -1.586055414820       1.312209451712       1.659285132952     R=1.30
    3 H      -0.043645134820       1.312209451712       1.659285132952     R=1.30
    End
    Basis
        Type TZP
        Core Large
        CreateOutput None
    End
    GUIBonds
        1 2 1 1.0
        2 3 1 1.0
    End
    NoPrint LOGFILE
    XC
        GGA PBE
    End
    Relativistic Scalar ZORA
    Geometry
    End
    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


