#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
O -3.37842 1.49109 1.49109
O 3.75294 -3.75294 -0.18481
O 3.75294 3.75294 0.18481
O -3.75294 3.75294 -0.18481
O -3.75294 -3.75294 0.18481
O 3.75294 0.18481 3.75294
O -3.75294 -0.18481 3.75294
O -3.75294 0.18481 -3.75294
O 3.75294 -0.18481 -3.75294
O -0.18481 3.75294 -3.75294
O 0.18481 -3.75294 -3.75294
O -0.18481 -3.75294 3.75294
O 0.18481 3.75294 3.75294
P 0.0 0.0 0.0
Mo 2.55086 -2.55086 0.09417
Mo 2.55086 2.55086 -0.09417
Mo -2.55086 2.55086 0.09417
Mo -2.55086 -2.55086 -0.09417
Mo 2.55086 -0.09417 2.55086
Mo -2.55086 0.09417 2.55086
Mo -2.55086 -0.09417 -2.55086
Mo 2.55086 0.09417 -2.55086
Mo 0.09417 2.55086 -2.55086
Mo -0.09417 -2.55086 -2.55086
Mo 0.09417 -2.55086 2.55086
Mo -0.09417 2.55086 2.55086
O 0.89869 -0.89869 0.89869
O 0.89869 0.89869 -0.89869
O -0.89869 0.89869 0.89869
O -0.89869 -0.89869 -0.89869
O 1.17818 -1.17818 -3.02638
O 1.17818 1.17818 3.02638
O -1.17818 1.17818 -3.02638
O -1.17818 -1.17818 3.02638
O 1.17818 3.02638 1.17818
O -1.17818 -3.02638 1.17818
O -1.17818 3.02638 -1.17818
O 1.17818 -3.02638 -1.17818
O -3.02638 1.17818 -1.17818
O 3.02638 -1.17818 -1.17818
O -3.02638 -1.17818 1.17818
O 3.02638 1.17818 1.17818
O 1.49109 -1.49109 3.37842
O 1.49109 1.49109 -3.37842
O -1.49109 1.49109 3.37842
O -1.49109 -1.49109 -3.37842
O 1.49109 -3.37842 1.49109
O -1.49109 3.37842 1.49109
O -1.49109 -3.37842 -1.49109
O 1.49109 3.37842 -1.49109
O 3.37842 1.49109 -1.49109
O -3.37842 -1.49109 -1.49109
O 3.37842 -1.49109 1.49109
END

SOLVATION
    Surf Esurf
    Solv name=Water cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE -3.0 0

UNRESTRICTED

BASIS
type TZP
core Large
createoutput None
END

XC
GGA opbe
END

RELATIVISTIC Scalar ZORA

GEOMETRY
    optim Cartesian 
END

NOPRINT LOGFILE

eor









