One negative eigenvalue - No imaginary frequency!!??
- From: csilval <csilval!at!uvigo.es>
- Subject: One negative eigenvalue - No imaginary frequency!!??
- Date: Tue, 24 Aug 2004 16:29:51 -0500
Hi CCLers!
I have got a weird -well, to be honest, a couple of them- output files
> from g03 where I try to locate the TS of a nucleophilic attack. After
convergence a frequency job is performed. It results in one negative
eigenvalue but no imaginary frequency associated to it. Actually it
seems like there is one imaginary frequency, but gaussian is treating it
as a traslation/rotation. The lowest (but positive) mode from the
vibrational analysis is likely to be the nucleophilic attack but I
cannot get it to be imaginary.
I have tried several basis sets and several levels of calculation (HF,
B3LYP, MP2) with the very same luck. Is there anything I can do to
locate the "real" TS.
Also I am enclosing here the very first modes of one of the structures
in case it helps to understand what is going on:
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Full mass-weighted force constant matrix:
Low frequencies --- -31.0607 0.0014 0.0024 0.0025 22.5484
25.9445
Low frequencies --- 42.3766 64.9775 107.1348
Diagonal vibrational polarizability:
624.6067824 849.1987473 446.1087874
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman
scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 18.6726 63.9044 105.9740
Red. masses -- 5.4210 4.4793 3.1978
Frc consts -- 0.0011 0.0108 0.0212
IR Inten -- 21.2490 13.5758 6.6021
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Thanks a lot!