Example of output of FORCE calculation

================================================================
  harmonic frequencies (cm**-1) and normalised normal coordinates
================================================================


                           1         2         3         4         5        
 ===========
 frequencies ----       -128.4540  255.3890  269.3535  409.1860  436.4087 
 ===========

 coord atom element 
 ==================
   1     1  c             0.09172  -0.02547  -0.01397   0.07105  -0.19162   
   2     1  c             0.03364   0.01861   0.04169  -0.07375   0.02404  
   3     1  c             0.12737  -0.00943  -0.00219  -0.01394   0.02223
   4     2  c            -0.02554  -0.00133   0.01658  -0.08000  -0.10194
   5     2  c            -0.03334  -0.00422  -0.04992   0.10310  -0.10468 
   6     2  c            -0.13397   0.01211  -0.02508  -0.11662  -0.00730 
   7     3  c             0.02567   0.00312   0.01570  -0.07913   0.10275
   8     3  c             0.03260  -0.00094  -0.05070   0.10380   0.10371 
   9     3  c            -0.13395   0.01364   0.02454   0.11594  -0.00779
  10     4  c            -0.09172   0.02384  -0.01678   0.07233   0.19077
  11     4  c            -0.03286  -0.01438   0.04357  -0.07373  -0.02333
  12     4  c             0.12754  -0.00936   0.00228   0.01386   0.02219
  .  
  . 
  .
Part of the result of a FORCE calculation (Gamess-UK output), showing:
By visualizing this frequency (e.g. using MOLDEN) one can check that it represents the reaction coordinate, and not some other movement in the molecule.
This example concerns a FORCE calculation on a staggered conformation of butane. This is a transition state in the conformational change of the molecule.
The movement shown corresponds of course to the torsion around the central C-C bond.

When you have Gamess(UK) output defined as a chemical MIME type, and attached to MOLDEN as visualization tool, click here to start the show! Activate the Norm.mode button in MOLDEN and select a vibration from the frequeny list.

Experimental MIME types chemical/x-gamess;  	gam	(input)
			chemical/x-gamess-log;	gml	(output)
Back to Chapter 1B.