#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U        -0.001780    0.226989    0.165179    R=2.100
H        -1.876719   -1.803466    0.253890    R=1.30
O         1.611467   -1.290008    0.708928    R=1.72
H        -1.944433    1.573181   -1.261489    R=1.30
H         1.747511   -1.897102   -0.044410    R=1.30
O        -1.574709   -1.210575    0.967769    R=1.72
O         1.577383    1.674347   -0.611076    R=1.72
O        -0.159008   -0.537710   -1.544965    R=1.72
O         0.152697    0.991240    1.872025    R=1.72
O        -1.652190    1.718934   -0.340489     R=1.72
H         1.724063    1.524965   -1.564255     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



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









