#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U      -0.00986200       0.03452300      -0.00292400    R=2.100
H      -2.74464429      -1.23953285      -0.06663458    R=1.30
O      -0.28466300       1.84997000      -0.08350800    R=1.72
O      -0.02947100       0.14012900       2.16914100    R=1.72
H       2.90492748       0.21275568      -0.75561718    R=1.30
O       0.03847201       0.12109371      -2.22294378    R=1.72
H      -0.73752074      -0.12475745      -2.76513888    R=1.30
O       0.26376300      -1.78121000       0.07718900    R=1.72
O       2.32066929       0.33524380       0.01803133    R=1.72
H       2.63735169      -0.31076823       0.67949445     R=1.30
O      -2.42327954      -0.31665900      -0.04182293     R=1.72
H      -2.94540766       0.14873626      -0.72468166     R=1.30
H       0.09023600      -0.71847600       2.62188200     R=1.30
END

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

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

SCANFREQ -1000 0

GEOMETRY
	converge grad=1e-4
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 GF-2OH-2H2O.t21







