#!/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
Ta	0.5434	-0.0009	-1.6343
Ta	0.5272	3.3393	-1.6479
Ta	2.3181	1.7013	0.7749
O	-0.0084	1.3592	-0.0032
O	-0.0266	4.2990	-0.0108
O	-1.4870	-0.0142	-1.8436
O	-1.4050	2.8827	-1.9727
O	4.0116	1.7760	1.3414
O	2.2932	0.0131	-0.5822
O	2.2709	2.9044	-0.7470
O	0.8759	1.5384	-2.6638
O	0.9146	4.6153	-2.8383
Ta	-0.5436	0.0010	1.6345
O	0.0085	-1.3591	0.0032
Ta	-2.3401	1.6691	-0.7838
Ta	-0.5682	3.3408	1.6311
O	1.4870	0.0137	1.8435
O	-2.2932	-0.0126	0.5823
O	1.3688	2.9092	1.9588
O	-2.3059	2.8804	0.7314
O	-4.0355	1.7231	-1.3482
O	-0.8986	1.5407	2.6556
O	-0.8732	-1.5384	2.6647
Ta	-0.5236	-3.3395	1.6490
Ta	0.5648	-3.3409	-1.6324
O	0.0265	-4.2991	0.0107
O	1.4083	-2.8827	1.9712
Ta	2.3414	-1.6690	0.7797
Ta	-2.3194	-1.7013	-0.7709
O	-1.3723	-2.9093	-1.9575
O	2.3039	-2.8806	-0.7345
O	4.0392	-1.7229	1.3366
O	0.8958	-1.5407	-2.6562
O	0.9663	-4.6177	-2.8171
O	-4.0154	-1.7759	-1.3297
O	-2.2689	-2.9045	0.7501
O	-0.9095	-4.6153	2.8401
O	-0.9711	4.6178	2.8152
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








