From owner-chemistry(+ at +)ccl.net Tue Jun 26 15:41:00 2007
From: "Aleksandra N Rudnitskaya Aleksandra.rudnit001]![umb.edu" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: strange optimization
Message-Id: <-34577-070626100528-27066-tzrnmJSEzRnRMJhx/8BwIA(a)server.ccl.net>
X-Original-From: "Aleksandra N Rudnitskaya" <Aleksandra.rudnit001]=[umb.edu>
Date: Tue, 26 Jun 2007 10:05:24 -0400


Sent to CCL by: "Aleksandra N Rudnitskaya" [Aleksandra.rudnit001%umb.edu]
Dear all:
  
I faced with the problem while I optimized radicals, and molecules they appeared first as optimized structures then the program calculated thermochemistry and then right before the answer block it says structure is optimized partly. I tried to reoptimized the structure but it did not work.    

        Item               Value     Threshold  Converged?
 Maximum Force            0.000277     0.000450     YES
 RMS     Force            0.000084     0.000300     YES
 Maximum Displacement     0.000898     0.001800     YES
 RMS     Displacement     0.000457     0.001200     YES
 Predicted change in Energy=-2.303047D-07
 Optimization completed.
    -- Stationary point found.
__________________________________________________
.Thermochemistry
___________________________________________________
 Item               Value     Threshold  Converged?
 Maximum Force            0.000277     0.000450     YES
 RMS     Force            0.000084     0.000300     YES
 Maximum Displacement     0.003152     0.001800     NO 
 RMS     Displacement     0.001714     0.001200     NO

 How should I understand that?

Thank you in advance.