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Code Block

language	bash
title	Bash skripta
linenumbers	true

#PBS -N run-xtb
#PBS -q cpu
#PBS -l ncpus=32

cd ${PBS_O_WORKDIR}

module load scientific/xtb/6.6.0-gnu

xtb C2H4BrCl.xyz --chrg 0 --uhf 0 --opt vtight --alpb chcl3 --namespace C2H4BrCl-opt