Learn how to ask questions correctly

Alex Granovsky

gran@classic.chem.msu.su

Dear Leira,

the following line in the output is the key

1 ***** FAILURE TO LOCATE STATIONARY POINT, NSERCH= 1 *****

TOO LITTLE TIME TO DO ANOTHER POINT, TIME USED= 15754.7

TIMLIM GIVEN= 36000.0 NEXT POINT NEEDS= 23632.0 SECONDS

UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

Molecule specification

**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR

ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART

WITH SOME OTHER COORDINATES THAN THESE.

YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES

WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE

COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT

ALWAYS THE LAST POINT COMPUTED!

In brief, you need to change to value of timlim variable.

Firefly spent too much time computing the initial hessian

so it has no time to perform a geometry optimization.

If you saved a punch (.dat) or irc file,you still can save

the time spent in calculations by reading in already computed

hessian at the beginning of the next job. In fact, it's possible

to do so using only your output file but it is more tedious.

Hope this helps,

Kind regards,

Alex Granovsky

the

On Tue Jul 9 '13 10:54pm, Leira Ruth A. F. wrote

------------------------------------------------

>Dear colleagues,

>What could likely be wrong with my input when the output does not show a frequency calculation? In my input, hssend=.t. but my output stops right after geometry optimization. It's the frequency calculation I am interested in because I'm looking for the transition structure.

>Attached is my output file.

>Looking forward to your reply,

>Leira

Tue Jul 9 '13 11:04pm

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