When I open an Orca optimization and click the first conformer, the structure I see does not resemble what I get if I manually look for the first structure in the output file and use the “build → Atomic Coordinate Editor” to input the structure.
Directly from output file:
Manually looking for structure in first optimization cycle:
Will upload the output file in a second.
NVP-TCNQ-chopped.out (8.0 MB)
Attached Orca output. Had to remove the last 50 steps because the file was too heavy to upload otherwise.
As I mentioned in the other thread, it looks like you’re getting a set of vibrations - probably from the final geometry because it’s an Opt Freq job?
At the moment, vibrations overload the multiple coordinate set support. So if you want to analyze a set of conformers or geometry optimization, I’d suggest using the trajectory XYZ first.
I’m open to general suggestions about keeping the Hessian / vibrations at multiple steps of a trajectory. It’ll require a bit of bookkeeping to make sure when you view the vibrations at one point, it doesn’t override the trajectory.
@Juanes Side note to your question: the discussion board’s interface is set up to equally accept tar.gz as compressed archive (here: 8.0 MB → 2.1 MB).
NVP-TCNQ-chopped.out.tar.gz (2.1 MB)
Ah, tried to add .zip but it didn’t let me so I assumed it didn’t take compressed files. I probably didn’t look carefully at the allowed file types.
Zip is a little complicated because there are zip malware
That said, if there are additional extensions, etc. I’m always willing to tweak the settings.
