#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -3.870224120000       1.200477350000      -1.122048930000     R=2.100
2 O      -4.287280340000       1.761030970000      -2.979854980000     R=1.72
3 O      -3.451329490000       0.638853870000       0.735756460000     R=1.72
4 O      -1.882622440000       0.411386720000      -1.734758090000     R=1.72
5 O      -4.779527450000      -0.786245220000      -1.521628540000     R=1.72
6 O      -5.861755330000       1.983044040000      -0.519009750000     R=1.72
7 O      -2.715174210000       3.177024650000      -1.271203770000     R=1.72
8 H      -5.832391690000       2.028478050000       0.464420320000     R=1.30
9 H      -4.156032640000      -1.434339340000      -1.105953690000     R=1.30
10 H      -5.582449190000      -0.813437640000      -0.942871120000     R=1.30
11 H      -1.504878550000       1.097165090000      -2.326681620000     R=1.30
12 H      -2.081878440000      -0.341169040000      -2.332117760000     R=1.30
13 H      -5.868264490000       2.923056390000      -0.814740910000     R=1.30
14 O      -3.225554320000       3.185901520000      -0.172543630000     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

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









