I am trying to run a single point g09 calculation for a pentagonal planar molecule with D5h symmetry using the B3LYP/LANL2DZ level or theory.
I would like the calculation to use symmetry, however the program that I use to analyze the output file requires the calculation to run with the “NoSymm” keyword to prevent reorganization of the atoms into standard orientation.
At the moment, the input orientation is in the xy plane with the first terminal atom directly on the y-axis. The 5 terminal atoms are then ordered 1-5 in a clockwise rotation.
How can I set the input geometry such that it is already in standard orientation?
I have tried using the “SaveOrientation” keyword which is supposed to “mark the standard orientation as the input orientation” (Gaussian website), however to no avail.
Any help is greatly appreciated! Thank you.