#!/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
V	0.5185	-0.0025	-1.5506
V	0.4469	3.1056	-1.4986
V	2.1458	1.5672	0.6795
O	-0.0096	1.3104	-0.0014
O	-0.0255	4.0812	-0.0105
O	-1.4056	-0.0131	-1.7737
O	-1.3321	2.6977	-1.8454
O	3.6962	1.6085	1.1887
O	2.1855	0.0134	-0.5766
O	2.1214	2.7308	-0.7103
O	0.8222	1.3822	-2.5168
O	0.8104	4.2219	-2.6283
V	-0.5205	0.0033	1.5492
O	0.0093	-1.3120	0.0015
V	-2.1656	1.5408	-0.6865
V	-0.4829	3.1082	1.4822
O	1.4056	0.0135	1.7733
O	-2.1858	-0.0121	0.5763
O	1.2984	2.7229	1.8319
O	-2.1567	2.7082	0.6978
O	-3.7170	1.5585	-1.1952
O	-0.8416	1.3847	2.5128
O	-0.8279	-1.3823	2.5138
V	-0.5076	-3.1045	1.4787
V	0.5455	-3.1073	-1.4609
O	0.0252	-4.0799	0.0107
O	1.3087	-2.7073	1.8530
V	2.1423	-1.5396	0.7555
V	-2.1225	-1.5694	-0.7488
O	-1.2745	-2.7325	-1.8401
O	2.1726	-2.6992	-0.6769
O	3.6910	-1.5589	1.2723
O	0.8472	-1.3846	-2.5108
O	0.9279	-4.2245	-2.5840
O	-3.6705	-1.6115	-1.2651
O	-2.1377	-2.7229	0.6895
O	-0.8768	-4.2205	2.6073
O	-0.8603	4.2254	2.6068
END

Charge -6

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








