#!/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
Mo	4.6728	10.5514	5.4444
Mo	2.2038	3.5141	5.5211
Mo	3.8717	8.5206	7.9722
Mo	3.0043	5.5455	2.9934
Mo	1.2035	6.2191	7.2070
Mo	5.6729	7.8469	3.7580
Mo	2.1185	8.1060	4.7460
Mo	4.7578	5.9603	6.2194
O	4.2507	12.1618	5.0047
O	2.6264	1.9039	5.9611
O	6.2651	10.6722	6.1042
O	0.6116	3.3929	4.8614
O	2.8153	8.7999	9.3024
O	4.0604	5.2661	1.6630
O	5.4564	8.5900	8.6370
O	1.4195	5.4760	2.3291
O	0.9662	6.4221	8.8997
O	5.9099	7.6439	2.0652
O	-0.3810	6.1418	6.5412
O	7.2574	7.9240	4.4236
O	0.5461	8.1177	4.0638
O	6.3302	5.9488	6.9015
O	3.7337	10.2134	7.0914
O	3.1426	3.8527	3.8742
O	1.7350	4.3821	7.1743
O	5.1415	9.6839	3.7910
O	2.6439	9.7975	4.7028
O	4.2325	4.2688	6.2626
O	3.2043	7.4948	3.2383
O	3.6719	6.5714	7.7270
O	1.7277	8.0407	6.6604
O	5.1484	6.0255	4.3049
O	4.4614	7.9979	5.7692
O	2.4151	6.0685	5.1962
END

Charge -4

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








