M:\OpenMOPAC_NET\Manual\EMETAS\Compare PM6 and CSD geometries of EMETAS

Compare "EMETAS Opt PM6 1SCF.arc" and "EMETAS Opt-H 1SCF.arc"

Date:     Aug 28 2017 22:51
No. atoms:      712
Formula:     C160H296N64O160P24Mg8
GEO_DAT:      -9704.938 kcal/mol
GEO_REF:      -8926.926 kcal/mol
RMSD: 0.545Å Diff: 335.578Å
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