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)

CConnectionGLOG::Parse_GLOG()
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.

About joaquinbarroso

Computational and theoretical chemist in his early forties, in love with life, science, baseball, and literature. Science literacy makes us responsible citizens, it is therefore a scientific duty to talk, write, and engage with the general public; as Feynman said, if you find science boring, your learning from the wrong teacher. "Make like a molecule and react!"

Posted on May 20, 2019, in Computational Chemistry and tagged , , , , , , , , , , . Bookmark the permalink. Leave a comment.

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