#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.157070132200       0.437555078600       0.242074172400     R=2.100
2 O      -2.050863271000      -1.126947845000       0.009479848695     R=1.72
3 H       2.706291203000       0.933440169400       0.466542328100     R=1.30
4 O      -2.573040384000       0.864326933500       0.711160524700     R=1.72
5 H       1.945373470000      -1.528853683000      -0.214098595000     R=1.30
6 N      -2.972353863000      -0.338778433000       0.474592116300     R=1.83
7 O      -4.117568253000      -0.715677052400       0.684149784500     R=1.72
8 O      -0.578681311600       1.002965701000      -1.421542363000     R=1.72
9 O       0.090012511330       0.368715038700       2.034136697000     R=1.72
10 O      -0.704175326800       2.827452555000       0.929890211400     R=1.72
11 H       0.054618086390       3.135830345000       1.476704164000     R=1.30
12 H      -0.579074166400       3.411540417000       0.143839685800     R=1.30
13 O       1.966751803000       0.940945616900      -0.163361832800     R=1.72
14 H       2.357543844000       1.216363427000      -1.009045413000     R=1.30
15 O       1.026726007000      -1.311062593000      -0.443026505300     R=1.72
16 H       0.738113470400      -2.023913334000      -1.036575773000     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 +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

mv TAPE21 GF-NO3-3H2O.t21








