#!/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	-1.5920	-1.1399	2.9733
Mo	1.5914	-3.1862	0.0853
Mo	1.7705	1.2431	-2.8313
Mo	-1.7725	3.0826	-0.2279
Mo	1.7862	-0.8075	2.9751
Mo	1.9611	2.9722	0.0851
Mo	-1.9602	0.9130	-2.8310
Mo	-1.7881	-3.0752	-0.2282
Mo	0.1902	-2.1557	-2.8293
Mo	-3.5573	0.2118	0.0816
Mo	-0.1910	1.9528	2.9763
Mo	3.5571	-0.0096	-0.2296
O	0.0001	0.0054	1.6432
O	-0.0009	-1.5524	-0.5416
O	1.3412	0.7719	-0.5515
O	-1.3409	0.7735	-0.5507
O	-2.9389	-1.6452	-0.4097
O	2.9335	-0.1620	1.6841
O	-1.2812	-0.7894	-3.0282
O	1.2815	2.5965	1.7583
O	2.8946	-1.7204	-0.4070
O	-1.3257	2.6262	1.6892
O	1.3219	-0.7138	-3.0303
O	-2.8888	-0.1904	1.7524
O	-0.0437	1.5053	-3.0414
O	-1.6050	-2.4571	1.6803
O	0.0425	3.3559	-0.4023
O	1.6058	-2.4039	1.7546
O	1.3135	0.8268	3.7291
O	-1.3144	-3.2375	-2.0225
O	3.5194	1.9634	0.2177
O	-3.5209	0.4493	-1.9237
O	-1.3716	0.7220	3.7270
O	3.4614	0.4810	-2.0231
O	-3.4593	2.0674	0.2197
O	1.3718	-3.2729	-1.9229
O	-0.0611	-4.0335	0.2176
O	-2.1472	2.7577	-2.0230
O	0.0607	-1.5516	3.7251
O	2.1456	2.8252	-1.9239
O	-2.6835	-1.7321	4.1491
O	2.6835	-4.4923	0.2487
O	2.3954	1.5613	-4.3911
O	-2.3893	4.6623	-0.0084
O	2.8417	-1.4619	4.1508
O	2.5452	4.5713	0.2472
O	-2.5461	1.2887	-4.3930
O	-2.8414	-4.4040	-0.0054
O	0.1580	-2.8489	-4.3922
O	-5.2343	-0.0774	0.2490
O	-0.1536	3.1907	4.1557
O	5.2349	-0.2555	-0.0064
Si	0.0000	-0.0004	0.0003
END

Charge -4

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








