Error for Gaussian16 .log files and GaussView5

There’s an error message when opening some Gaussian16 output files in GaussView5 for which the message displayed is the following:

Failure reading oriented atomic coordinates. Line Number

We have shared some solutions to the GaussView handling of *chk and *.fchk files in teh past but never for *.log files, and this time Dr. Davor Šakić from the University of Zagreb in Croatia has brought to my attention a fix for this error. If “Dipole orientation” with subsequent orientation is removed, the file becomes again readable by GaussView5.

Here you can download a script to fix the file without any hassle. The usage from the command line is simply:

˜$ chmod 777 Fg16TOgv5
˜$ ./Fg16TOgv5 name.log

The first line is to change and grant all permissions to the script (use at your discretion/own risk), which in turn will take the output file name.log and yield two more files: gv5_name.log and and name.arch; the latter archive allows for easy generation of SI files while the former is formatted for GaussView5.x.

Thanks to Dr. Šakić for his script and insight, we hope you find it useful and if indeed you do please credit him whenever its due, also, if you find this or other posts in the blog useful, please let us know by sharing, staring and commenting in all of them, your feedback is incredibly helpful in justifying to my bosses the time I spent curating this blog.

Thanks for reading.


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 January 29, 2018, in Coding, Computational Chemistry, Gaussian, GaussView, White papers and tagged , , , , , , , , , , , , , . Bookmark the permalink. 15 Comments.

  1. ravinder konda

    #imaginary frequency

    Hi sir while i am calculating the temperature files by using the following path
    # M062X/6-311++G** freq temperature=100
    i am getting the imaginary frequencies as 5

    whereas i optimized the file before the temperature calculations by the following path
    # opt=(maxcycle=500) M062X/6-311++G** freq scf=(qc,maxcycle=2048) their is no imaginary frequencies
    how to remove imaginary frequencies or no need it.

  2. Hello Sir.
    How can I use this script?

  3. Thank You, this was very useful and saved me a lot of time!

  4. The script doesn’t work properly for me. I get the following output:
    gv5_/path/name.log /path/.name.arch
    ./Fg16TOgv5: line 3: gv5_/path/name.log: No such file or directory
    ./Fg16TOgv5: line 3: gv5_/path/name.log: No such file or directory

    The issue seems to be that it’s interpreting the $file.log in the “cat $file.arch >> gv_5$file.log” command in the 3rd line of the script as being the whole path rather than just the filename. I’m not that familiar with the syntax for cat, so I just changed it to “cat $file.arch >> $file.gv5” and then did mv file.gv5 gv5_file.log after running the script, and that worked.

  5. Please share the script to change chk and fchk files

  6. Thank you for the info it made possible to use gausview 5 with gaussian16 files

  7. Heya! Can you provide me with a step by step implementation of the given script? Help would be much appreciated!

  8. Dear Sir,

    Thank you very much for sharing this content.



  9. mathilde ANDRONACO

    Merci pour ce post, il m’a été très utile !

  10. .chk file is not opening in my gaussian view . It showing error, how to rectify this ? Kindly help me

  11. Hello Dr. Barroso,

    Thank you very much for providing solution for this problem of opening g16 output files in GaussView05. My first query is that g16 gives .out file as output file for any calculation and .log file having time log with no technical details. I do not know about any programming language but somehow I change the script (3rd line)


    echo gv5_$file.log $file.arch; cat $file.log | sed ‘/Dipole orientation/,$d’ > gv5_$file.log; csplit -q $file.log %GINC% {1}; mv xx00 $file.arch; cat $file.arch >> gv5_$file.log


    echo gv5_$file.log $file.arch; cat $file.out | sed ‘/Dipole orientation/,$d’ > gv5_$file.log; csplit -q $file.out %GINC% {1}; mv xx00 $file.arch; cat $file.arch >> gv5_$file.log

    And then when I run, it gave following message in the terminal

    cccserver npatel/GuassView> ./Fg16TOgv5 Me-OK.out
    gv5_Me-OK.log Me-OK.arch
    csplit: ‘%GINC%’: match not found
    mv: cannot stat ‘xx00’: No such file or directory
    cat: Me-OK.arch: No such file or directory

    So it is able to generate .log file but not the .arch file.

    Please help me in this regard.

    Thank you

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