#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U -0.040285 0.057225 -0.236889    R=2.100
O -2.31012 -0.389131 0.7261879999999999    R=1.72
N 2.8498 0.683246 -0.022225    R=1.83
O -2.188947 -0.473959 -1.440596    R=1.72
O 4.040958 0.9492429999999999 0.07707    R=1.72
N -2.935435 -0.576927 -0.392303    R=1.83
O -4.131263 -0.836902 -0.446515    R=1.72
O 0.331166 -1.70965 -0.348648    R=1.72
O -0.351984 1.807228 -0.581642    R=1.72
H -0.713295 2.407428 1.807392     R=1.30
H 0.703447 -1.79523 2.244727     R=1.30
H 0.61082 -0.850413 -3.086031     R=1.30
O 2.280618 0.418574 -1.153321     R=1.72
O 2.054022 0.639634 0.999759     R=1.72
O 0.086954 -1.0373 2.237099     R=1.72
H 0.448485 -0.404257 2.888277     R=1.30
O -0.626707 1.481207 2.107742     R=1.72
H -1.520229 1.259611 2.438199     R=1.30
O 0.127697 -0.069441 -2.749504     R=1.72
H 0.552913 0.696208 -3.184475     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

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
	step trustradius=0.01
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









