#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U        -3.715616    1.110017   -1.042680    R=2.100
O        -3.880422    1.720729   -2.801459    R=1.72
O        -3.772902    0.245251    0.614049    R=1.72
O        -1.911930   -0.085599   -1.596927    R=1.72
H        -5.466773   -1.474503   -1.073439    R=1.30
O        -6.315168    1.724479   -0.823173    R=1.72
O        -3.857309    3.152847   -0.164405    R=1.72
O        -2.459938    2.796881   -0.363224    R=1.72
H        -6.547455    1.901214    0.109730    R=1.30
H        -6.430434    2.592064   -1.258275     R=1.30
H        -1.613472    0.073871   -2.511925     R=1.30
H        -6.024113   -0.663242   -2.261848     R=1.30
O        -5.186927   -0.950708   -1.849389     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
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









