#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
Nb 0.0 -0.000921463648972255 0.770896237271241
H 1.585993898767704 1.585138742384252 1.905809366470427
O 0.0 0.01334166026552572 -1.02100214419658
H -1.585718030913426 -1.586573187296878 1.909787732012953
H -1.585993898767704 1.585138742384252 1.905809366470427
H 0.0 0.4928377574111369 3.865407276055858
H 1.585718030913426 -1.586573187296878 1.909787732012953
O 1.47096609876266 1.470048077640863 0.9425416464518026
O 1.468744733489882 -1.469662754611679 0.9463938838342716
O -1.468744733489882 -1.469662754611679 0.9463938838342716
O -1.47096609876266 1.470048077640863 0.9425416464518026
O 0.0 -0.03963248265825825 2.896312680945362
END

SOLVATION
    Surf Esurf
    Solvent name=Water cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE -2.0

BASIS
type TZP
core Small
createoutput None
END

XC
GGA PBE
END

RELATIVISTIC Scalar ZORA

GEOMETRY
END

AnalyticalFreq
END

SCANFREQ -1000 0

NumericalQuality Good

NOPRINT LOGFILE

eor









