Doubt about NewtonX 2.0 and generation of initial conditions from Gaussian output

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Javier Carmona García

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Apr 4, 2023, 1:30:17 PM4/4/23
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Dear NewtonX users and developers,

I have a question in regards to the use of Gaussian outputs and its different versions (16 and 09) for the generation of initial conditions.

I have been recently using an older version of NewtonX, the NX-2-B18 version, and although I mostly use Gaussian 09 output files for the normal modes, I had a specific calculation in which I used Gaussian 16. Then, I generated a set of initial conditions following a Wigner distribution (NACT=2 at the ground vibrational state) using this Gaussian 16 output. The process worked perfectly, without any errors, and the normal modes printed after executing initcond.pl are the same ones that can be found in the Gaussian 16 output file. 

However, I am unsure if there is any other part of the initial conditions generation in which the 2.0 version of NewtonX can not handle Gaussian 16 log files and requires exclusively Gaussian 09 files. I am only generating a set of coordinates and initial velocities, no further calculations (no vertical energies or dynamics).

Thank you beforehand and best regards,
Javier
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