[molpro-user] How to lower the standard to determine the point group symmetry?

[Hao, Hongxia]

Dear Molpro users,

How to constrain the symmetry of a molecule in molpro? Or how could we
lower the standard for the system to determine the higher symmetry. I
generated a geometry that has C3v symmetry, but the system can only
recognize as a Cs group. Here is my input and output.

angstrom
geometry={
 5
 methylIodide
 C                 -0.00000000    0.00000000    1.77790323
 H                 -0.00000000    1.00880567    2.13456989
 H                  0.87365134   -0.50440284    2.13456989
 H                 -0.87365134   -0.50440284    2.13456989
 I                  0.00000000    0.00000000   -0.32209677
};

Output is:
 Bond lengths in Bohr (Angstrom)

 1-2  2.022006941  1-3  2.022006949  1-4  2.022006949  1-5  3.968424862
     ( 1.069999994)     ( 1.069999998)     ( 1.069999998)     ( 2.100000000)
And it is Cs group. But we can see that the bond length difference of 1-2,
1-3, 1-4 is within 10-9, which should be regarded as the same already.

Sincerely
Laura
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