#!/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
Si      0.0075  0.0121  -2.1822
Mo      0.1303  3.5018  -1.7148
Mo      0.1009  -3.4543 -2.2035
Mo      1.9357  -0.2669 -5.1359
Mo      2.9569  -1.8556 -1.7023
Mo      -1.2025 -1.5450 -5.1258
Mo      -3.0462 1.6495  -2.2123
Mo      -3.0847 -1.6168 -1.7004
Mo      -0.7406 1.8156  -5.1374
Mo      2.9446  1.8253  -2.2209
O       0.7831  1.3803  -1.7026
O       -1.5667 0.0171  -1.7093
O       0.7933  -1.3491 -1.6951
O       0.0086  0.0055  -3.8543
O       -2.4436 1.6299  -3.9134
O       -2.4373 -1.5842 -3.8306
O       3.2334  0.0276  -1.6549
O       2.6234  1.3040  -3.9198
O       -1.5947 -2.8064 -1.6323
O       -0.1554 2.9107  -3.8480
O       -0.1825 -2.9151 -3.9032
O       -1.6543 2.8284  -1.6540
O       2.5878  -1.3208 -3.8487
O       3.0167  2.1208  -0.0512
O       -4.0315 0.0079  -2.2039
O       3.0165  -2.1207 0.0512
O       -1.5845 0.0795  -5.9109
O       2.0228  3.4965  -2.2076
O       0.3405  -3.6687 -0.0401
O       0.8514  1.3304  -5.9277
O       -3.3160 -1.5125 0.0564
O       -3.3160 1.5125  -0.0565
O       0.7125  -1.4026 -5.9221
O       0.3406  3.6687  0.0402
O       2.0105  -3.4895 -2.1907
O       -0.1698 5.1254  -2.2195
O       -0.1890 -5.1500 -2.3163
O       3.1997  -0.1925 -6.3094
O       4.5170  -2.3901 -2.2152
O       -1.7738 -2.6810 -6.2924
O       -4.3833 2.7339  -2.3097
O       -4.3319 -2.7094 -2.1823
O       -1.4455 2.8701  -6.3076
O       4.5587  2.4219  -2.3302
Si      0.0074  -0.0120 2.1822
Mo      0.1009  3.4542  2.2036
Mo      0.1302  -3.5017 1.7148
Mo      1.9357  0.2669  5.1359
Mo      2.9445  -1.8253 2.2209
Mo      -0.7407 -1.8156 5.1374
Mo      -3.0848 1.6168  1.7003
Mo      -3.0463 -1.6495 2.2123
Mo      -1.2025 1.5450  5.1258
Mo      2.9569  1.8556  1.7023
O       0.7932  1.3492  1.6951
O       -1.5668 -0.0171 1.7094
O       0.7829  -1.3803 1.7026
O       0.0085  -0.0055 3.8543
O       -2.4374 1.5843  3.8307
O       -2.4438 -1.6299 3.9133
O       3.2332  -0.0276 1.6549
O       2.5877  1.3208  3.8488
O       -1.6545 -2.8284 1.6540
O       -0.1825 2.9150  3.9033
O       -0.1556 -2.9106 3.8479
O       -1.5947 2.8064  1.6323
O       2.6232  -1.3040 3.9198
O       -4.0316 -0.0078 2.2038
O       -1.5846 -0.0796 5.9109
O       2.0105  3.4895  2.1907
O       0.7124  1.4024  5.9222
O       0.8512  -1.3305 5.9277
O       2.0228  -3.4965 2.2076
O       -0.1889 5.1500  2.3164
O       -0.1698 -5.1253 2.2195
O       3.1997  0.1924  6.3094
O       4.5587  -2.4218 2.3302
O       -1.4457 -2.8702 6.3075
O       -4.3319 2.7095  2.1822
O       -4.3835 -2.7339 2.3096
O       -1.7738 2.6809  6.2925
O       4.5170  2.3900  2.2153
END

Charge -8

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








