#!/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     -1.000186    8.791749   12.641672
O       2.661401   12.676768   12.731897
N       0.783032    7.642474   13.729777
N      -0.966073    6.712792   11.472184
N      -3.793892    5.322562   13.162882
H      -4.228863    5.359414   13.926930
H      -3.886152    4.622955   12.637218
N      -0.696013    8.272709   16.994421
H      -1.148990    8.895677   17.419936
H      -0.336793    7.606101   17.442648
N      -2.927852   12.432420   11.254890
H      -3.227400   12.882348   11.949313
H      -2.973789   12.784130   10.449578
N       2.095082   12.989191   14.888949
H       2.735803   13.578801   15.016509
H       1.555732   12.775386   15.550508
O      -2.334286   10.713797   12.544569
N       0.922298   10.424132   12.541131
O      -2.827294    7.329851   13.496109
O      -1.047554    9.265474   15.011269
N      -0.954352    9.486665   10.341013
C       0.864489   11.015439   11.186607
H       1.764079   11.350939   10.945276
H       0.248150   11.789947   11.201590
C       0.401340   10.039643   10.118152
H       0.415669   10.499453    9.241560
H       1.045851    9.289509   10.073268
C       2.101083    9.554939   12.748927
H       2.894709   10.121252   12.920453
H       2.271072    9.037036   11.922393
C       1.916560    8.587127   13.915468
H       2.750434    8.066989   14.034611
H       1.766140    9.108823   14.743246
C      -0.470890    7.028409   10.112093
H      -0.633861    6.252663    9.519080
H       0.506438    7.181905   10.149870
C      -1.150548    8.264723    9.519817
H      -0.790463    8.425846    8.611850
H      -2.120819    8.087751    9.432932
C      -2.409258   11.228844   11.421422
C      -0.055542    5.807066   12.225097
H       0.266315    5.098795   11.612925
H      -0.569909    5.368018   12.948094
C       1.941828   12.421640   13.696537
C      -0.554964    8.338587   15.682636
C       0.775373   11.437659   13.590919
H       0.670411   10.977888   14.461371
H      -0.055048   11.949572   13.421538
C       0.236533    7.212269   15.018474
H       0.977059    6.934562   15.614075
H      -0.355329    6.430654   14.880746
C      -3.003474    6.316125   12.805584
C       1.154388    6.512163   12.840790
H       1.679749    5.853580   13.360804
H       1.732751    6.852394   12.112864
C      -2.004549   10.499592   10.144515
H      -2.804556   10.058827    9.762557
H      -1.685276   11.165522    9.485200
C      -2.327666    6.156021   11.454990
H      -2.286957    5.195217   11.219701
H      -2.863131    6.618327   10.762549
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

