Atomcoords
From cclib
The attribute atomcoords contains the atomic coordinates as taken from the output file. This is a Numeric array of rank 3, with a shape (n,m,3) where n is 1 for a single point calculation and >=1 for a geometry optimisation and m is the number of atoms.
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Notes
- For geometry optimisations with Gaussian, the "Standard orientation" sections are extracted.
