Dear jmol users, dear BobThere seems to be a mistake when reading a Gaussian09 log file. The purpose of the calculation is to print the Kohn-Sham MOs after a previous optimization job (guess=check, geom=check). Since the molecule is symmetric, jmol reads two orientations, the so-called input orientation and the standard orientation. In the first one, the molecule, which is planar, lies in the (xz) plane (all y coordinates = 0), whereas in the standard orientation, the molecule lies in the (xy) plane (all z coordinates = 0). This is what is shown by jmol, except that in the second case the molecule appears to be parallel to the xy plane and it does not rotate around its inertia axes. I am currently using version 14.2.13_2015.03.23, but I notiiced the same problem with an earlier version of JSMol (and with the corresponding jmol program). Please see this webpage http://vchem3d.univ-tlse3.fr/vM_MO-misc.html >>> E-butadiene case. Is there a way to correct this behavior, or is it a bug ? In other cases, the shift with respect to a plane may be even larger
Best regards Romuald
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