#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.092478260000      -0.219422610000       0.043386790000     R=2.100
2 O       0.808579180000       0.541992830000      -1.547949290000     R=1.72
3 O      -0.994819990000      -0.982763230000       1.632689970000     R=1.72
4 O       1.789567500000      -1.426233470000       0.536463720000     R=1.72
5 O       1.931385800000      -0.353839320000       1.105584400000     R=1.72
6 O      -2.061721910000       0.468699100000      -0.722530000000     R=1.72
7 O      -0.323973530000      -2.150967350000      -1.021627930000     R=1.72
8 H      -1.179090260000      -2.543021940000      -0.630683840000     R=1.30
9 H      -1.900412720000       0.624844830000      -1.713672610000     R=1.30
10 O      -0.362724250000       1.907958720000       0.845163440000     R=1.72
11 O       0.681081840000       1.497043370000       1.352955660000     R=1.72
END

RESTART Restart.t13


GUIBONDS
1 7 8 1.0
2 1 4 1.0
3 1 7 1.0
4 1 6 1.0
5 1 5 1.0
6 1 2 2.0
7 1 3 2.0
8 4 5 1.0
9 6 9 1.0
10 10 1 1.0
11 11 1 1.0
12 11 10 1.0
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 -4

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









