#!/bin/bash
#$ -N sp_ams
#$ -cwd
#$ -pe c28m128ib_mpi 28 
#$ -m ae
#$ -r n
#$ -masterq c28m128ib.q 
#$ -o $JOB_NAME.o$JOB_ID
#$ -e $JOB_NAME.e$JOB_ID
#$ -S /bin/bash

############### APP VARS #############
#######################################
. /etc/profile.d/modules.sh
module load adf/2019.102 
clean-user-files.sh $TMPDIR $USER
########### USER VARS & EXEC ##########
#######################################
ulimit -S -c 0 > /dev/null 2>&1

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

"$ADFBIN/adf" <<eor > sp.out

ATOMS
W	-1.7374	-1.0014	3.0018
W	1.7373	-3.1653	-0.0553
W	1.8719	1.0816	-2.8927
W	-1.8731	3.0874	-0.0536
W	1.7374	-1.0014	3.0018
W	1.8731	3.0874	-0.0536
W	-1.8719	1.0816	-2.8927
W	-1.7373	-3.1653	-0.0553
W	-0.0000	-2.1623	-2.8915
W	-3.6110	0.0766	-0.0571
W	0.0000	2.0081	3.0038
W	3.6110	0.0766	-0.0571
O	0.0000	0.0058	1.5517
O	0.0000	-1.4671	-0.5085
O	1.2643	0.7242	-0.5195
O	-1.2642	0.7243	-0.5196
O	-2.9613	-1.7093	-0.3874
O	2.9543	-0.2039	1.7357
O	-1.3008	-0.7503	-3.0845
O	1.3009	2.6633	1.7392
O	2.9613	-1.7093	-0.3874
O	-1.3009	2.6633	1.7392
O	1.3008	-0.7503	-3.0845
O	-2.9543	-0.2039	1.7357
O	-0.0000	1.5023	-3.0982
O	-1.6531	-2.4556	1.7353
O	-0.0000	3.4151	-0.3828
O	1.6531	-2.4556	1.7353
O	1.3311	0.7685	3.6742
O	-1.3322	-3.2067	-1.9499
O	3.4413	1.9871	0.2259
O	-3.4439	0.4527	-1.9496
O	-1.3311	0.7685	3.6742
O	3.4439	0.4527	-1.9496
O	-3.4414	1.9871	0.2259
O	1.3322	-3.2067	-1.9499
O	-0.0000	-3.9780	0.2235
O	-2.1074	2.7570	-1.9488
O	-0.0000	-1.5374	3.6708
O	2.1073	2.7570	-1.9488
O	-2.7933	-1.6130	4.2188
O	2.7922	-4.5173	0.1146
O	2.5185	1.4502	-4.4470
O	-2.5141	4.6782	0.1129
O	2.7933	-1.6130	4.2188
O	2.5141	4.6782	0.1129
O	-2.5185	1.4502	-4.4470
O	-2.7922	-4.5173	0.1146
O	-0.0000	-2.9001	-4.4488
O	-5.3096	-0.1592	0.1147
O	-0.0000	3.2271	4.2221
O	5.3096	-0.1592	0.1147
P	0.0000	-0.0033	0.0020
END

Charge -3

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








