#!/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     -2.073688   -1.747202    4.003868
 Mo      2.186277   -1.598506    4.014815
 Mo      0.103344   -3.504471    5.672526
 Mo     -0.000079    0.000473    6.219433
 Mo     -2.186115    1.598741    4.014633
 Mo      2.073572    1.747161    4.003748
 Mo     -0.103177    3.503163    5.674346
  O     -1.778810   -0.025281    5.579590
  O      1.778697    0.024645    5.579077
  O      0.028032   -1.660911    4.516654
  O      1.898593    0.070121    3.046253
  O     -1.749394   -3.030792    5.499690
  O     -1.898346   -0.070247    3.046442
  O      0.156378   -4.845531    4.562499
  O     -3.905183    1.509500    4.290539
  O      1.903543    2.790860    2.621145
  O     -0.015807    1.390104    7.295562
  O      1.749476    3.029699    5.500363
  O      3.905390   -1.510165    4.290496
  O     -1.902948   -2.790542    2.621097
  O     -0.141245    4.240338    7.261147
  O     -0.028120    1.660515    4.515101
  O     -1.924991    2.891329    5.491082
  O     -0.155995    4.844028    4.563951
  O     -3.784381   -1.739682    4.345623
  O      2.016692   -2.629573    2.621614
  O      0.016040   -1.384944    7.300388
  O      1.924899   -2.892052    5.490756
  O      3.784249    1.739236    4.345724
  O     -2.017820    2.630019    2.621408
  O      0.140917   -4.240034    7.260008
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








