[molpro-user] How to read optimized variable that is not defined in z-marix?

rsb20 at uakron.edu rsb20 at uakron.edu
Fri Jun 12 18:45:39 BST 2009

Hi molpro-users;

I have a problem about tabulation of all optimized parameters and I am 
posting here again hoping to get the solution.

I have following input and I would like to read the optimized values of 
all other dihedrals(not defined in z-matrix) ie [C3,C,N,H1],[C4,C,N,H1] 
and [C5,C,N,H1] in addition to d1,d2, d3 and d4 as defined below.
r1=1.54, r2=1.069, r3=1.071, r4=1.07, r5=1.07, r6=1.07, a1=109.708,
a2=108.138,a3=109.87, a4=108.33, a5=108.95, d1=180, d2=60.0,
d3=60.0, d4=180.0
           N, C, r1;
           H1, N, r2, C, a1;
          H2, N, r3, C, a2, H1, -d1;
          H3, C, r4, N, a3, H2, d2;
          H4, C, r5, N, a4, H2, -d3;
          H5, C, r6, N, a5, H2, -d4}
I tried using 'show' and 'print' options but I could not solve the 
problem. I would appreciate your help to solve this problem.

Thank you

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