[molpro-user] point group identification problem

[raman v]

Many thanks for the prompt response from Peter and Sham. I did change the Z
coordinate of the last hydrogen and resubmitted using the same input that I
had mailed last time. It was indeed identified as C2v. so using this
corrected coordinate when I submitted the EOM job, once again it identified
it as Cs. I have appended herewith the relevant portion of the output file
of the EOM job where you can see the input coordinate as well as the point
group identification by the program.

=========================================================================

 Geometry written to block  1 of record 700


 Point group  Cs



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C       6.00    0.000000000    0.000000000    0.277171401
   2  C       6.00    0.000000000    0.000000000    1.025368410
   3  C       6.00    0.000000000    0.000000000    2.367681277
   4  H       1.00    0.000000000   -0.924341858    2.942060857
   5  H       1.00    0.000000000    0.924341858    2.942060857

 CAUTION
 VERY SHORT BOND LENGTHS PRESENT - IS THIS RIGHT?


 Bond lengths in Bohr (Angstrom)

 1-2  0.748197009  1-3  2.090509876  1-4  2.820645969  1-5  2.820645969
2-3  1.342312867
     (0.395928805)     (1.106250182)     (1.492621562)     (1.492621562)
(0.710321377)

 2-4  2.127937454  2-5  2.127937454  3-4  1.088264569  3-5  1.088264569
     (1.126056003)     (1.126056003)     (0.575884807)     (0.575884807)

 Bond angles

  1-2-3  180.00000000   1-2-4  154.25390041   1-2-5  154.25390041   1-3-2
0.00000000

  1-3-4  121.85652945   1-3-5  121.85652945   1-4-2    6.61651767   1-4-3
39.01388864

  1-5-2    6.61651767   1-5-3   39.01388864   2-1-3    0.00000085   2-1-4
19.12958192

  2-1-5   19.12958192   2-3-4  121.85652945   2-3-5  121.85652945   2-4-3
32.39737096

  2-5-3   32.39737096   3-1-4   19.12958192   3-1-5   19.12958192   3-2-4
25.74609959

  3-2-5   25.74609959   4-1-5   38.25916383   4-2-5   51.49219918   4-3-5
116.28694111

=================================================================================

You may please see that angle 1-2-3 is 180.00 whereas angle 2-1-3 is
0.00000085. The other angles and bond lengths that I have highlighted in
yellow are in fact perfect and thus, due to this angle 2-1-3 alone that the
program is identifying it as Cs.

Regards
raman
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