Symmetry

Together with the point group symmetry , a tolerance parameter can be supplied.

SYMMETRY {symbol} {tol=tolerance}

symbol

The Schönfliess symmetry symbol. A complete list of allowed values for this argument is given in Appendix 3.

tolerance

The tolerance (absolute deviation in the Cartesian coordinates) for atomic positions being symmetry equivalent. The same tolerance applies to check the mapping of fragments on attached fragment files with the actual fragments.
If the tolerance is specified it is interpreted in the chosen unit of length (units). The default tolerance is 0.001 Angstrom and the maximum is 0.1 a.u.

Input atomic coordinates that are slightly (within the tolerance) off from their correct positions are adjusted by the program.