Hello,
I am currently working on Ti complexes, and am trying to do a geometry optimization of titanium isopropoxide at the B3LYP-D3/6-31G(d,p) level, with CMCP(THF). When I look at the output for my converged Opt+Freq calculation, I noticed the following lines right before the information about the frequencies :
Full mass-weighted force constant matrix:
Low frequencies --- -14.0903 -0.0027 0.0041 0.0043 9.3218 14.8592
Low frequencies --- 26.8227 33.2241 35.8172
Diagonal vibrational polarizability:
95.2659825 87.4788347 125.3159163
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 -- 26.4041 32.9549 35.4778
Red. masses -- 3.0415 2.9177 2.7475
Frc consts -- 0.0012 0.0019 0.0020
IR Inten -- 0.0295 1.1594 0.5517
However, when I open my ".out" file in Avogadro or ChemCraft, these negative frequencies do not appear. The frequencies displayed are the ones below the "Harmonic frequencies" line, and these two lines above are ignored.
Does anyone know what these frequencies correspond to? Are they "true" negative frequencies? I tried running a frequency calculation of the same optimized geometry but in Orca instead of Gaussian, and this time I see one negative frequency at -16cm-1 in the output.