"autosym failed..."

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Forum Vet

10:10:48 AM PST - Thu, Dec 27th 2012
Tolerances
You should try with a looser tolerance on the autosym, in case the coordinates are not pure Oh or Ih: autosym [real tol default 1d-2] (see http://nwchemgit.github.io/index.php/Release61:Geometry) . If this doesn't work, please post a geometry that fails so we can take a look at it.