#!/bin/bash
#SBATCH --job-name=name
#SBATCH --mail-type=ALL
#SBATCH --mail-user=username@uottawa.ca
#SBATCH -o output.out
#SBATCH -e error.err
#SBATCH -t 7-00:00
#SBATCH -c 8 
#SBATCH --mem=32000
module load adf
adf -n $SLURM_TASKS_PER_NODE < testsys.adf
#!/bin/sh

$ADFBIN/adf <<eor

ATOMS
Hg      7.845339    9.620418   12.801490
N       9.609287    8.221004   13.784305
N       7.951683   10.357455   10.524411
N       4.764467    6.150431   13.119816
H       4.372285    6.102520   13.906199
H       4.513364    5.613384   12.469524
N       8.152840    8.650011   17.108717
H       7.722594    9.256850   17.578739
H       8.459567    7.924872   17.501843
N       4.684333   11.976263   10.828982
H       3.917019   11.912301   11.255021
H       4.782677   12.568967   10.186091
N       8.383365   13.697082   14.768595
H       7.608471   14.093250   14.899478
H       9.105812   14.000721   15.168958
O       7.489357   12.166511   13.376573
O       6.136972    7.818149   13.787580
O       5.624371   10.326512   12.046448
O       7.921046    9.837217   15.219065
N       9.893862   11.027616   12.740248
N       7.720373    7.528085   11.552093
C       9.885446   11.704166   11.422896
H      10.811035   11.972769   11.196400
H       9.341519   12.528462   11.491113
C       8.594145    6.532326   12.221658
H       8.843545    5.834595   11.565127
H       8.081099    6.093916   12.945883
C      11.027128   10.098135   12.892698
H      11.844075   10.618213   13.098300
H      11.175982    9.629161   12.033659
C       9.332394   10.842359   10.289923
H       9.347160   11.369504    9.452140
H       9.927467   10.061263   10.164018
C       9.866351    7.127026   12.812297
H      10.375743    6.409073   13.265110
H      10.428256    7.477479   12.076463
C       8.203642    7.869853   10.191511
H       7.960781    7.139883    9.568499
H       9.191154    7.939784   10.206559
C       5.694587   11.177739   11.156642
C       8.462721   12.636443   13.963282
C      10.809450    9.061451   13.992429
H      11.605788    8.475294   14.041685
H      10.725728    9.529126   14.860981
C       5.739191    7.036394   12.913985
C       9.850323   12.012596   13.825570
H      10.513533   12.725678   13.647248
H      10.097181   11.572290   14.677256
C       9.094609    7.725720   15.065797
H       9.848302    7.407548   15.623326
H       8.487867    6.960394   14.904293
C       8.338564    8.827483   15.811342
C       6.335398    7.045976   11.516396
H       6.312760    6.130548   11.140349
H       5.795263    7.632911   10.929965
C       6.967370   11.425681   10.351493
H       6.734958   11.500802    9.392159
H       7.368268   12.285412   10.635039
C       7.615983    9.186619    9.674231
H       7.952346    9.349398    8.757406
H       6.631155    9.099640    9.622847
END
 
charge 2

BASIS
 Type ZORA/TZ2P
 Core None 
END

relativistic spinorbit zora 
 SAVE TAPE10

usespcode

XC
 hybrid PBE0
END

SYMMETRY nosym 

BeckeGrid
 Quality good
End

scf
   converge 1e-6
End
eor


$ADFBIN/nmr <<eor
nmr
atoms 1 
u1k best
out iso tens
  End
eor
end input

