Dear all,
I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity.
The program is running for around 5 days but the size of the .chk remains same after three days. The same is reflecting in the SCjobmanager in gaussian 09. It shows no files under running job, but the streaming output is producing line like this:
LinEq1: Iter= 26 NonCon= 1 RMS=6.97D-07 Max=2.28D-05 NDo= 1
Now my doubt is how could we identify with what statement that is been produced in the streaming file tells us about the proper termination of the job?
Thanks in advance.
Hello if the job is properly terminated a famous random quote will be printed at the end of the output file following a “Normal termination of Gaussian” line as well (see example below):
YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859
Job cpu time:
0 days 0 hours 0 minutes 5.2 seconds.
File lengths (MBytes):
RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Jan 29 12:02:43 2019.
Go to http://dornshuld.chemistry.msstate.edu/comp-chem/first-gaussian-job/ -> section on End Matter for more clarification
Look for "Converged" in the log file.
If all among,
Max Force
RMS Force
Max Displacement
RMS Displacement
are converged, soon the job will terminate normally.
Anwesh Pandey How the values of the converged data should? should it be the lowest?
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