#!/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	-1.5775	-0.9795	3.0971
Mo	1.5781	-3.1833	0.0544
Mo	1.7210	1.0647	-2.8222
Mo	-1.7880	3.0555	-0.2394
Mo	1.7529	-0.8089	2.9839
Mo	2.0256	2.9901	-0.1065
Mo	-1.9753	0.9274	-2.8039
Mo	-1.7498	-3.0015	-0.0620
Mo	0.0579	-2.2999	-2.7831
Mo	-3.5440	0.2309	0.0609
Mo	-0.0605	1.9888	2.8506
Mo	3.5499	0.0213	-0.2320
O	0.0096	0.0288	1.7670
O	-0.0136	-1.6711	-0.5680
O	1.4422	0.8185	-0.6126
O	-1.4450	0.8322	-0.5896
O	-2.9046	-1.6413	-0.4747
O	2.8863	-0.1520	1.7081
O	-1.2602	-0.7493	-3.0211
O	1.2856	2.5784	1.7408
O	2.8911	-1.6729	-0.4302
O	-1.3680	2.5631	1.7054
O	1.3193	-0.7230	-3.0041
O	-2.8830	-0.2115	1.7151
O	-0.0327	1.5611	-2.9898
O	-1.5752	-2.4378	1.6830
O	0.0202	3.3343	-0.3731
O	1.5678	-2.4231	1.7173
O	1.3239	0.7721	3.8305
O	-1.3336	-3.2847	-2.0670
O	3.5489	2.0276	0.2848
O	-3.5706	0.4668	-1.9849
O	-1.4069	0.7268	3.7869
O	3.5677	0.5338	-2.0019
O	-3.5403	2.0750	0.2214
O	1.4172	-3.2767	-2.0074
O	-0.0065	-4.1220	0.1591
O	-2.1899	2.8226	-2.0330
O	0.0194	-1.6248	3.7594
O	2.1774	2.8820	-1.9452
O	-2.7363	-1.6877	4.1509
O	2.7500	-4.4389	0.1663
O	2.4177	1.4854	-4.3408
O	-2.4176	4.6278	0.0597
O	2.7951	-1.5635	4.1269
O	2.5123	4.6094	0.2030
O	-2.4976	1.3492	-4.3874
O	-2.7679	-4.3866	0.0532
O	0.0882	-2.8430	-4.4137
O	-5.2207	-0.1309	0.1877
O	-0.0838	3.1503	4.1230
O	5.2233	-0.2112	0.0963
Al	0.0006	0.0016	0.0009
END

Charge -5

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








