I have an error in DMol3, "Small distance encountered in LST/QST interpolation" during a transition state search.

general parameters:

-GGA - BLYP

-DNP basis set

-LST/QST method for searching the transition state

I tried:

1. increasing smearing value (default is 0.005, I increased it to 0.05 which resulted in to a converged run however it yielded a negative activation energy)

2. increasing RMS convergence value ( also yielded a negative activation energy)

3. increasing max cycles (did nothing but prolong the wait )

All structures were fully geometry optimized before running a transition state search.

How can I fix this error? Is my error due to bad initial geometry and geometry optimization cannot fully optimize the structure?

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