Next: 34.3.3 Allene MP2 optimization Up: 34.3 Examples Previous: 34.3.1 Allene Z-matrix

34.3.2 Allene in natural internal coordinates

Input: allene_opt_bmat.com

Output: allene_opt_bmat.out

Results: 

 ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX  
   1  -114.41781970  -114.42134430    -0.00352460  0.06107869 
   2  -114.42134430  -114.42168324    -0.00033894  0.00464120 
   3  -114.42168324  -114.42171906    -0.00003582  0.00181807 
   4  -114.42171906  -114.42171910    -0.00000004  0.00020759


P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002