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Alex Granovsky
gran@classic.chem.msu.su

Sorry for the delayed reply. I'm on vacations now and have only sporadic access to our server.

Actually, the message at the end of output:

> CURRENT ENERGY=    -1949.6681984691, IS HIGHER THAN THE
>    LAST ENERGY=    -1949.6681984852
> YOU ARE NO LONGER ON A STEEPEST DESCENT PATH!
> YOU MAY JUST HAVE PASSED THROUGH A MINIMUM

strongly suggests that IRC calculations successfully located
minimum on the PES so you do not need to restart them at all
(sure, you should check whether this is actually the desired minimum).

Kind regards,
Alex Granovsky




On Sat Jun 25 '11 7:36pm, Lucas wrote
-------------------------------------
>Dear Firefly Users,
>I have performed a irc calculation, but it was stopped:

> NEXT GEOMETRY STEP HAS PREDICTED ANGLE =         0.361 DEGREES
> AND CARTESIAN RMS DISPLACEMENT         =     0.0003477 BOHR

> *******************************************
> ***** END OF CONSTRAINED OPTIMIZATION *****
> *******************************************

> ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 167.554
> ENERGY WAS LOWERED BY      0.0104538525 HARTREE DURING OPTIMIZATION

> CURRENT ENERGY=    -1949.6681984691, IS HIGHER THAN THE
>    LAST ENERGY=    -1949.6681984852
> YOU ARE NO LONGER ON A STEEPEST DESCENT PATH!
> YOU MAY JUST HAVE PASSED THROUGH A MINIMUM

>How I can continue this job?