#!/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
Nb	-1.7603	-1.0165	3.0593
Nb	1.7474	-3.2199	-0.0701
Nb	1.9225	1.0911	-2.9029
Nb	-1.9292	3.1517	-0.0786
Nb	1.7605	-1.0170	3.0682
Nb	1.9102	3.1464	-0.0915
Nb	-1.9095	1.1096	-2.8949
Nb	-1.7341	-3.2330	-0.0681
Nb	-0.0121	-2.2182	-2.9113
Nb	-3.6849	0.0628	-0.0805
Nb	-0.0020	2.0750	3.0484
Nb	3.6987	0.0711	-0.0558
O	0.0007	0.0473	1.6405
O	-0.0033	-1.5871	-0.5552
O	1.3612	0.7718	-0.5841
O	-1.3702	0.7770	-0.5735
O	-3.0746	-1.7916	-0.4279
O	3.2111	-0.3460	1.8592
O	-1.3634	-0.7845	-3.1384
O	1.3175	2.9222	1.8168
O	3.1057	-1.7878	-0.3984
O	-1.3290	2.9479	1.8246
O	1.3334	-0.7756	-3.2223
O	-3.1914	-0.3448	1.8386
O	0.0026	1.5590	-3.1734
O	-1.6737	-2.5514	1.7985
O	-0.0073	3.5241	-0.4433
O	1.6772	-2.5421	1.7990
O	1.4304	0.8418	3.7861
O	-1.3920	-3.4081	-2.0487
O	3.5734	2.0569	0.2864
O	-3.6412	0.4943	-2.0392
O	-1.4365	0.8455	3.7800
O	3.6367	0.4673	-2.0313
O	-3.5823	2.0563	0.2823
O	1.4165	-3.3549	-2.0556
O	0.0102	-4.1952	0.2200
O	-2.2333	2.9168	-2.0541
O	-0.0017	-1.5661	3.8591
O	2.2319	2.9079	-2.0552
O	-2.8414	-1.7018	4.3829
O	2.8844	-4.6554	0.1355
O	2.5954	1.4869	-4.5753
O	-2.6410	4.8416	0.0617
O	2.8303	-1.7094	4.3971
O	2.6182	4.8370	0.0633
O	-2.5646	1.4707	-4.5823
O	-2.8762	-4.6642	0.1487
O	-0.0375	-2.9800	-4.5914
O	-5.5025	-0.1779	0.0636
O	0.0047	3.2994	4.4189
O	5.5181	-0.1469	0.0871
Si	-0.0037	-0.0040	-0.0230
END

Charge -16

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








