DIRDYVTST error

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Hello!

I am trying to use this module to generate the file30 for my polyrate calculations.
I have a graphene cluster with one H atom adsorbed.
I have this error message which I cannot understand.

*** mxlneq ***
k = 83
det = 1.69799E+35
at step k det is too large
Problem with mxlneq in subroutine pmlqsp, jrank = 0
------------------------------------------------------------------------
Problem in pmlqsp.F 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
249: task dirdyvtst
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
--------------------------------------------------------------------

My input file is here. I am only using UHF for test, otherwise any DFT functional is good for me.

title "H diffusion"

start h_diffusion

basis noprint
H library 3-21G
C library 3-21G
end

scf
uhf
triplet
thresh 1.0e-6
END

dirdyvtst autosym 0.001
theory scf
*GENERAL
TITLE
H diffusion Euler integration
....
....
....

  • PATH

   SSTEP  0.05
SSAVE 0.05
SLP 0.50
SLM -0.50
SCALEMASS 0.6718993
INTEGRA CUBE
end

task dirdyvtst


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