#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U        -0.065827    0.070613   -0.165253    R=2.100
H        -2.748415   -0.338196   -0.832735    R=1.30
H        -0.825889    2.941406    0.876279    R=1.30
H         2.363121    1.975080    0.537158    R=1.30
O        -0.321170   -2.464642   -0.255498    R=1.72
O         2.116527   -1.295044   -0.365463    R=1.72
H         2.893067   -0.717011   -0.219079    R=1.30
O        -0.101389    0.221594   -1.970890    R=1.72
O         0.097637    0.019058    1.640121    R=1.72
H        -1.246196   -2.697826   -0.042190     R=1.30
H        -0.154006   -2.899271   -1.116220     R=1.30
H        -0.855866    3.090548   -0.684327     R=1.30
H         2.274369    2.026809   -1.010977     R=1.30
H         2.227634   -2.039695    0.258897     R=1.30
O        -0.754820    2.443705    0.039650     R=1.72
O         2.106330    1.444751   -0.243370     R=1.72
O        -2.170729   -0.285326   -0.045449     R=1.72
END

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

CHARGE +1

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
	step trustradius=0.1
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 GF-OH-4H2O.t21






