CCL: strange optimization
- From: "Aleksandra N Rudnitskaya"
<Aleksandra.rudnit001]=[umb.edu>
- Subject: CCL: strange optimization
- 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.