Subject: G: Print option for normal coordinate.

From: Daniel Mok <[email-masked]>
Date: Wed, 15 Jul 1998 09:59:23 +0800

Dear all,

I am doing some vibrational calculations which require the cartesian coord.
of a normal mode. I try to get this with from the result of Gaussian.
The output looks like:
  Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
  Raman scattering activities (A**4/AMU), Raman depolarization ratios,
  reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                      1                      2                      3
                     A1                     B2                     A1
  Frequencies --   679.4127              1150.6407              1260.5904
  Red. masses --    17.7343                13.6835                13.8478
  Frc consts  --     4.8231                10.6740                12.9652
  IR Inten    --     3.7525               418.5434               120.7407
  Raman Activ --     0.0000                 0.0000                 0.0000
  Depolar     --     0.0000                 0.0000                 0.0000
  Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
    1   6     0.00   0.00  -0.43     0.00  -0.87   0.00     0.00   0.00  -0.86
    2   9     0.00   0.63   0.13     0.00   0.28  -0.21     0.00  -0.24   0.27
    3   9     0.00  -0.63   0.13     0.00   0.28   0.21     0.00   0.24   0.27

Is there any option to make the number more precise?

Daniel
Dept. of Applied Biology and Chemical Technology
Hong Kong Polytechnic University