#!/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
P       0.0012  -0.0000 -2.0065
W       0.0876  3.5776  -1.9007
W       0.0881  -3.5774 -1.9026
W       1.9854  -0.0013 -4.9748
W       3.0516  -1.8657 -1.9016
W       -0.9919 -1.7177 -4.9741
W       -3.1409 1.7101  -1.9032
W       -3.1409 -1.7106 -1.9013
W       -0.9897 1.7190  -4.9741
W       3.0512  1.8660  -1.9037
O       0.7392  1.2820  -1.5452
O       -1.4818 -0.0002 -1.5554
O       0.7394  -1.2818 -1.5452
O       0.0081  -0.0000 -3.5974
O       -2.4370 1.6195  -3.7114
O       -2.4375 -1.6195 -3.7109
O       3.3841  0.0002  -1.5862
O       2.6269  1.3014  -3.7154
O       -1.6908 -2.9310 -1.5792
O       -0.1862 2.9229  -3.7120
O       -0.1864 -2.9225 -3.7125
O       -1.6912 2.9308  -1.5792
O       2.6272  -1.3016 -3.7149
O       3.0252  2.1249  -0.0004
O       -4.0076 -0.0003 -2.1479
O       3.0252  -2.1249 0.0004
O       -1.5465 0.0004  -5.6923
O       2.0007  3.4678  -2.1529
O       0.3268  -3.6910 -0.0004
O       0.7729  1.3385  -5.6958
O       -3.3540 -1.5597 0.0004
O       -3.3540 1.5597  -0.0004
O       0.7721  -1.3389 -5.6958
O       0.3268  3.6910  0.0004
O       2.0011  -3.4676 -2.1530
O       -0.1776 5.2574  -2.2277
O       -0.1769 -5.2574 -2.2291
O       3.2315  -0.0012 -6.1792
O       4.6395  -2.4777 -2.2234
O       -1.6191 -2.7980 -6.1754
O       -4.4631 2.7809  -2.2268
O       -4.4628 -2.7816 -2.2255
O       -1.6170 2.7992  -6.1754
O       4.6391  2.4783  -2.2247
P       0.0012  0.0000  2.0065
W       0.0881  3.5774  1.9026
W       0.0876  -3.5776 1.9007
W       1.9854  0.0013  4.9748
W       3.0512  -1.8660 1.9037
W       -0.9897 -1.7190 4.9741
W       -3.1409 1.7106  1.9013
W       -3.1409 -1.7100 1.9032
W       -0.9919 1.7177  4.9741
W       3.0516  1.8657  1.9016
O       0.7394  1.2818  1.5452
O       -1.4818 0.0001  1.5554
O       0.7392  -1.2819 1.5452
O       0.0081  0.0000  3.5974
O       -2.4375 1.6195  3.7109
O       -2.4370 -1.6195 3.7114
O       3.3841  -0.0002 1.5862
O       2.6272  1.3016  3.7149
O       -1.6912 -2.9308 1.5792
O       -0.1864 2.9225  3.7125
O       -0.1862 -2.9229 3.7120
O       -1.6908 2.9310  1.5792
O       2.6269  -1.3014 3.7154
O       -4.0076 0.0003  2.1479
O       -1.5465 -0.0004 5.6923
O       2.0011  3.4676  2.1530
O       0.7721  1.3389  5.6958
O       0.7729  -1.3385 5.6958
O       2.0007  -3.4678 2.1529
O       -0.1769 5.2574  2.2291
O       -0.1777 -5.2574 2.2277
O       3.2315  0.0012  6.1792
O       4.6391  -2.4783 2.2247
O       -1.6170 -2.7992 6.1754
O       -4.4628 2.7816  2.2255
O       -4.4631 -2.7809 2.2268
O       -1.6191 2.7980  6.1754
O       4.6395  2.4777  2.2234
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








