#!/bin/bash

#$ -N a-pw12.opt
#$ -cwd
#$ -q * 
#$ -pe mpi* 8-16

NOM=$$
mkdir $NOM
cd $NOM

. /usr/local/bin/adfheader.pe 2010

cd $TMPDIR

$ADFBIN/adf <<eor
TITLE Optimizacion a-pw12 3- 

basis
 type TZ2P
 core medium
 createoutput none
end

xc
 GGA BP86
 DISPERSION Grimme3 
end

RELATIVISTIC Scalar ZORA

charge -3     

ATOMS
P          0.000000    0.000000    0.000000
W          2.551932    2.551932    0.096154
W         -2.551932    2.551932   -0.096154
W         -2.551932   -2.551932    0.096154
W          2.551932   -2.551932   -0.096154
W          0.096154    2.551932    2.551932
W         -0.096154   -2.551932    2.551932
W          0.096154   -2.551932   -2.551932
W         -0.096154    2.551932   -2.551932
W         -2.551932    0.096154   -2.551932
W          2.551932   -0.096154   -2.551932
W          2.551932    0.096154    2.551932
W         -2.551932   -0.096154    2.551932
O          0.898139    0.898139    0.898139
O         -0.898139    0.898139   -0.898139
O         -0.898139   -0.898139    0.898139
O          0.898139   -0.898139   -0.898139
O          1.169455    1.169455   -3.014505
O         -1.169455    1.169455    3.014505
O         -1.169455   -1.169455   -3.014505
O          1.169455   -1.169455    3.014505
O         -3.014505    1.169455    1.169455
O          3.014505   -1.169455    1.169455
O         -3.014505   -1.169455   -1.169455
O          3.014505    1.169455   -1.169455
O         -1.169455   -3.014505   -1.169455
O          1.169455    3.014505   -1.169455
O          1.169455   -3.014505    1.169455
O         -1.169455    3.014505    1.169455
O          1.495252    1.495252    3.378926
O         -1.495252    1.495252   -3.378926
O         -1.495252   -1.495252    3.378926
O          1.495252   -1.495252   -3.378926
O          3.378926    1.495252    1.495252
O         -3.378926   -1.495252    1.495252
O          3.378926   -1.495252   -1.495252
O         -3.378926    1.495252   -1.495252
O         -1.495252    3.378926   -1.495252
O          1.495252   -3.378926   -1.495252
O          1.495252    3.378926    1.495252
O         -1.495252   -3.378926    1.495252
O          3.753188    3.753188   -0.194865
O         -3.753188    3.753188    0.194865
O         -3.753188   -3.753188   -0.194865
O          3.753188   -3.753188    0.194865
O         -0.194865    3.753188    3.753188
O          0.194865   -3.753188    3.753188
O         -0.194865   -3.753188   -3.753188
O          0.194865    3.753188   -3.753188
O         -3.753188   -0.194865   -3.753188
O          3.753188    0.194865   -3.753188
O          3.753188   -0.194865    3.753188
O         -3.753188    0.194865    3.753188
END

units
 length angstrom
END

scf
 ITERATIONS 600
END 

SOLVATION
 Surf esurf
 Div ndiv=5
 Solv name=water
 radii
  P=0.5
  W=1.26
  O=1.52
 subend
 Scf var last
end

integration 4.5

geometry
 optim cartesian all
 branch new
 ITERATIONS 500
end

eprint
 eigval 25 25
 SFO NOOVL,NOEIG
 ORBPOP 25 25
 subend
end

end input
eor

mv TAPE21 /home/sanchez/keggin/a-pw12.opt.t21
mv logfile /home/sanchez/keggin/a-pw12.opt.logfile