#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
 1.U         0.056282    0.285913    0.131843    R=2.100
 2.H        -3.243733    0.333924    0.412240    R=1.30
 3.H        -0.024996    3.288461   -0.730536    R=1.30
 4.H        -2.364066    1.783686   -1.468030    R=1.30
 5.O        -0.205811    2.759658    0.072679    R=1.72
 6.H        -0.663840   -2.727061    0.007704    R=1.30
 7.O        -1.170578   -1.889934    0.027550    R=1.72
 8.O         0.611727   -0.124180   -1.528428    R=1.72
 9.O         0.015589    0.570796    1.906143    R=1.72
10.H        -1.866178   -2.017884    0.704144     R=1.30
11.H         1.887094   -1.670183    1.698126     R=1.30
12.H         0.145538    3.291733    0.815167     R=1.30
13.H         2.795207    1.438038    1.070536     R=1.30
14.O         1.547451   -1.570457    0.786405     R=1.72
15.H         2.245071   -1.918782    0.196457     R=1.30
16.O         2.304806    1.265237    0.242708     R=1.72
17.H         2.979529    1.113918   -0.448382     R=1.30
18.O        -2.405029    0.383722    0.910213     R=1.72
19.H        -2.641044    0.577088    1.838321     R=1.30
20.O        -1.725069    1.051703   -1.577288     R=1.72
21.H        -1.476664    1.054114   -2.522783     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 +2

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA


GEOMETRY
	converge grad=1e-4
END

AnalyticalFreq
END

NumericalQuality Good

SCANFREQ -1000 0

eor

mv TAPE21 GF-6H2O.t21







