#!/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	3.1838	7.4745	5.9960
W	0.4534	9.3800	6.2049
W	2.6674	9.3595	8.7031
O	3.4917	5.7956	5.7167
O	4.9622	8.2465	6.2140
O	3.0168	7.6058	7.9290
O	1.2495	7.6206	5.9253
O	3.1974	8.2620	4.2138
O	1.0038	9.7810	4.3792
O	0.8313	9.1212	8.0937
O	2.5881	9.0604	10.4049
O	-1.2467	9.0922	6.0697
O	2.7735	9.7669	6.3785
W	2.3631	12.0591	6.7620
W	5.0936	10.1536	6.5531
W	2.8795	10.1741	4.0555
O	2.0552	13.7380	7.0417
O	0.5848	11.2871	6.5441
O	2.5301	11.9280	4.8291
O	4.2974	11.9130	6.8327
O	2.3496	11.2713	8.5442
O	4.5429	9.7525	8.3788
O	4.7159	10.4125	4.6642
O	2.9588	10.4732	2.3536
O	6.7937	10.4414	6.6886
END

Charge -2

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








