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Alex Granovsky
gran@classic.chem.msu.su

Indeed hessian looks somewhat strange to me,
however this is an approximate hessian generated
by quasi-newton optimizer - and by no way
it is the true molecular hessian. It should not be
ever used for vibrational analysis!

Could you please attach input file that results
in  this interesting approximate hessian?

regards,
Alex

On Wed Dec 2 '09 8:15pm, Dmitry Ryndyk wrote
--------------------------------------------
>I found the following problem. The Hessian, saved in the PUNCH file is corrupted
>and can not be used to repeat vibrational calculation with  
>runtyp=hessian
>$force rdhess=.t. $end

>In the PUNCH file it is written
>--------------------------------------------------------------------------------
>CAUTION, APPROXIMATE HESSIAN!
> $HESS
>ENERGY IS  -172943.5838894499 E(NUC) IS    32570.1759951568
> 1  1 3.34113333E-01-2.03291584E-23 0.00000000E+00-2.03291584E-23-4.06583168E-23
> 1  2 0.00000000E+00-4.06583168E-23-2.03291584E-23 0.00000000E+00-4.06583168E-23
> 1  3-4.06583168E-23 0.00000000E+00-4.07263936E-23-4.07263936E-23-3.08841525E-23
> 1  4-4.07263936E-23-9.76432209E-24-3.08841525E-23-9.76432209E-24-4.07263936E-23
> 1  5-3.08841525E-23-9.76432209E-24-9.76432209E-24-3.08841525E-23 2.24668352E-13
> 1  6 3.75988351E-13-4.85090681E-13 2.77245702E-14 1.81621102E-14-9.84170493E-14
> 1  7 1.00251684E-13-6.28808439E-13-4.98604571E-13-1.63806835E-13 3.90950886E-13
> 1  8 2.30416564E-13-1.48109642E-13 6.87775097E-14 6.03320127E-13
> 2  1-2.03291584E-23 3.34113333E-01 0.00000000E+00-2.03291584E-23-4.06583168E-23
> 2  2 0.00000000E+00-4.06583168E-23-2.03291584E-23 0.00000000E+00-4.06583168E-23
> 2  3-4.06583168E-23 0.00000000E+00-4.07263936E-23-4.07263936E-23-3.08841525E-23
> 2  4-4.07263936E-23-9.76432209E-24-3.08841525E-23-9.76432209E-24-4.07263936E-23
> 2  5-3.08841525E-23-9.76432209E-24-9.76432209E-24-3.08841525E-23 2.24668352E-13
> 2  6 3.75988351E-13-4.85090681E-13 2.77245702E-14 1.81621102E-14-9.84170493E-14
> 2  7 1.00251684E-13-6.28808439E-13-4.98604571E-13-1.63806835E-13 3.90950886E-13
> 2  8 2.30416564E-13-1.48109642E-13 6.87775097E-14 6.03320127E-13
> 3  1 0.00000000E+00 0.00000000E+00 3.34113333E-01 0.00000000E+00 0.00000000E+00
> 3  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
> ...............................................................................
>--------------------------------------------------------------------------------
>