#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
 1.U        -0.005320    0.318583    0.120973    R=2.100
 2.H        -1.870575   -2.134515    0.543862    R=1.30
 3.H        -0.871566    2.944069   -1.278422    R=1.30
 4.H        -2.959125    0.887587   -0.642401    R=1.30
 5.O        -0.044655    2.612412   -0.874071    R=1.72
 6.H        -1.798126   -1.445337    1.950703    R=1.30
 7.H        -2.743388    1.636529    0.711971    R=1.30
 8.O        -0.154649   -0.454234   -1.482785    R=1.72
 9.O         0.145140    1.007578    1.762427    R=1.72
10.O        -2.268032    1.251872   -0.052401     R=1.72
11.H         1.935479   -1.573806    1.645728     R=1.30
12.H         0.684182    2.899165   -1.460333     R=1.30
13.H         2.836732    1.517569    0.254139     R=1.30
14.O         1.512196   -1.457631    0.771813     R=1.72
15.H         1.765246   -2.235287    0.235335     R=1.30
16.O         2.228583    1.163841   -0.426681     R=1.72
17.H         2.798539    0.761436   -1.113153     R=1.30
18.O        -1.460187   -1.394909    1.034410     R=1.72
END

SYMMETRY NOSYM 

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 FREQ-5H2O.t21







