#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U      -0.19982734       0.28080352       0.08281864    R=2.100
H      -2.87314346       1.55499559      -0.14178462    R=1.30
O       1.88807514      -0.28835751      -0.53425373    R=1.72
H       0.99634164       3.23943834      -0.65830103    R=1.30
H       2.40718699      -0.31961576      -1.35480227    R=1.30
H      -2.64947595       1.38974656       1.37534923    R=1.30
H       0.13691576       3.21797231       0.62230658    R=1.30
O      -0.41539700       0.44870742      -1.70024173    R=1.72
O       0.41680720       0.25005817       1.77282714    R=1.72
O       0.54103827       2.63912089      -0.04505401     R=1.72
H      -0.42707974      -2.45993625       0.78667728     R=1.30
O      -2.33119877       1.08151443       0.51079923     R=1.72
H       2.24546246      -1.00279237       0.01856743     R=1.30
O      -0.93526748      -1.84945629       0.22737990     R=1.72
H      -1.49531436      -2.41933747      -0.32519321     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

CHARGE +2

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA


GEOMETRY
END

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 GO-UO2-4H2O.t21







