#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U        -3.832147    1.103343   -1.279819    R=2.100
O        -4.130267    1.859787   -2.988229    R=1.72
O        -3.745372    0.372684    0.458721    R=1.72
O        -1.650345    0.845173   -1.669650    R=1.72
H        -5.251268   -1.035942   -3.143187    R=1.30
O        -6.118174    1.390960   -0.918919    R=1.72
O        -5.106198   -1.170362   -2.186441    R=1.72
O        -3.242465    3.166909   -0.439841    R=1.72
H        -6.480969    1.785466   -1.735113    R=1.30
H        -3.205403    3.832892   -1.152231     R=1.30
H        -6.003487   -1.074730   -1.809498     R=1.30
O        -2.325816   -0.358545   -2.110786     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 -2

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









