Monthly Archives: May 2019

Failure Reading NMR data in GaussView

There was this following message on a GIAO calculation when trying to open the file in GaussView5.0 (it opens successfully in ChemCraft)

Failure reading NMR data 
Line Number 2414

When you go to said line (line 2414) you find the following string:

Eigenvalues:-12345.6789 -12345.6789 -12345.6789

Which belong to the eigenvalues of the SCF NMR GIAO shielding tensor. The problem lies with the space missing between the colon sign ‘:’ and the ‘-‘ sign of the first eigenvalue. You can fix it either by hand with an editor but GV only warns you about the first instance so there may be others and you need to repeat the procedure. It is probably best to fix them all in one go with the following command from the terminal:

sed -i ‘s/Eigenvalues:-/Eigenvalues: -/g’

It is good to be back in Romania at the UBB writing these posts where this blog began. Thanks to my good friend Dr. Alexandru Lupan for pointing out this error.


Atom specifications unexpectedly found in input stream.

“Well, where else were they supposed to appear?”

I was sent this error along with the previous question for a failed optimization. Apparently there is no answer in the internet (I quickly checked) so here it is:

Gaussian is confused about finding atomic coordinates because there is also a geom=check instruction placed in the route section, i.e., it was told to retrieve the atomic coordinates from a checkpoint and then it was given those atomic coordinates within the input so it doesn’t know what you mean and exits.

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