#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.057030854910       0.038077553740      -0.136700055700     R=2.100
2 H       2.177395817000      -2.398892739000      -0.433870853600     R=1.30
3 H       1.362903525000       3.179336543000       0.267360920000     R=1.30
4 H      -3.015703234000       1.211094315000      -0.625258583000     R=1.30
5 O      -0.925622385500      -2.250983862000      -0.423118631700     R=1.72
6 H       2.761840658000      -1.042025807000       0.009260993262     R=1.30
7 O       1.180453811000       2.240976251000       0.094311298470     R=1.72
8 O       0.151635462600       0.355614877400      -1.903248541000     R=1.72
9 O      -0.357216904800       0.254519919800       1.635394161000     R=1.72
10 H      -1.034292344000      -2.115433621000       0.542606217000     R=1.30
11 H      -1.755055931000      -2.719121356000      -0.666121841500     R=1.30
12 O       1.928674478000      -1.483354438000      -0.224869877900     R=1.72
13 H       2.053815642000       1.828408573000      -0.009520877397     R=1.30
14 O      -2.096860880000       0.846803395500      -0.473532332200     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
	step trustradius=0.1
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 GF-OH-3H2O.t21






