2008/7/25 Bill Gunn <bil...@gm...>:
> I William Gunn am the copyright owner of the GAMESS output file
> zolm_dft3a.log and I place it in the public domain.
>
> If you need anything more than this, filling a standard form etc, let me
> know.
>
>
> On 25/07/2008, Noel O'Boyle <bao...@gm...> wrote:
>>
>> Hello Bill,
>>
>> The cclib parser appears to be having problems, but I can see how to
>> fix it. However, for practical reasons, we (at cclib) have a policy of
>> only fixing bugs for cases where we have a public domain log file.
>> So...I would appreciate if you could either (a) place the file you
>> sent me into the public domain, or (b) send me an alternative public
>> domain log file exhibiting the problem.
>>
>> It should be possible also to work around it in the short term. I'll
>> need to think about this a bit first.
>>
>> Regards,
>> Noel
>>
>> 2008/7/25 Bill Gunn <bil...@gm...>:
>> > Noel,
>> >
>> > Here it is.
>> >
>> > 2008/7/24 Noel O'Boyle <bao...@gm...>:
>> >>
>> >> Hello Bill,
>> >>
>> >> Can you zip the output file and send it to me directly at this address?
>> >>
>> >> Noel
>> >>
>> >> 2008/7/24 Bill Gunn <bil...@gm...>:
>> >> > A GAMESS output log file with HESSIAN enabled that I generated for a
>> >> > medium
>> >> > sized organic molecule fails to load in GaussSum. The error reported
>> >> > is
>> >> > "cclib has problems parsing...".
>> >> >
>> >> > The file loads both MO's and frequencies in wxMacMolPlt and
>> >> > Jmol. The
>> >> > output from a similar input deck with $DATA for ethene was handled
>> >> > without
>> >> > problem by GaussSum. So it seems like the file is OK.
>> >> >
>> >> > Your mailer baulked at the 2.4 MB log file I attempted to send you as
>> >> > an
>> >> > attachment so below is the text of the input deck to give you an idea
>> >> > of
>> >> > the
>> >> > size of the molecule I was running
>> >> >
>> >> > ! File created by the GAMESS Input Deck Generator Plugin for
>> >> > Avogadro
>> >> > ! Edited by Bill
>> >> > $BASIS GBASIS=N31 NGAUSS=6 $END
>> >> > $GUESS=MOREAD $END
>> >> > $CONTRL SCFTYP=RHF RUNTYP=HESSIAN DFTTYP=BLYP $END
>> >> > $VIB $END
>> >> > $SYSTEM TIMLIM=14400 MEMORY=20000000 $END
>> >> > $SCF DIRSCF=.TRUE. $END
>> >> > $FORCE METHOD=SEMINUM VIBSIZ=0.010000 VIBANL=.TRUE. $END
>> >> >
>> >> >
>> >> > $DATA
>> >> >
>> >> > C1
>> >> > C 6.0 -2.14672 2.26626 -2.95665
>> >> > N 7.0 -0.80323 1.86578 -3.43302
>> >> > C 6.0 0.10561 3.02777 -3.57695
>> >> > C 6.0 -0.17129 0.79907 -2.60156
>> >> > C 6.0 -0.98629 -0.49296 -2.58115
>> >> > C 6.0 -0.19359 -1.57992 -1.96583
>> >> > C 6.0 0.52687 -2.55972 -2.62045
>> >> > N 7.0 1.09342 -3.42775 -1.66150
>> >> > C 6.0 0.80568 -2.92341 -0.37771
>> >> > C 6.0 -0.03095 -1.78875 -0.54829
>> >> > C 6.0 -0.49899 -1.09423 0.57313
>> >> > C 6.0 -0.11170 -1.52690 1.82946
>> >> > C 6.0 0.71583 -2.66412 1.98378
>> >> > C 6.0 1.18495 -3.37020 0.89684
>> >> > C 6.0 -0.53652 -0.76636 3.04632
>> >> > C 6.0 0.60786 0.11462 3.55021
>> >> > C 6.0 0.25212 0.92000 4.81852
>> >> > O 8.0 0.67628 2.27256 4.60055
>> >> > C 6.0 1.12613 2.41547 3.31026
>> >> > O 8.0 1.58568 3.47760 2.95026
>> >> > N 7.0 0.93858 1.20654 2.59114
>> >> > H 1.0 -2.49801 3.13859 -3.52289
>> >> > H 1.0 -2.84890 1.44146 -3.13704
>> >> > H 1.0 -2.17688 2.51812 -1.88543
>> >> > H 1.0 0.30566 3.54284 -2.62461
>> >> > H 1.0 -0.33529 3.75106 -4.27464
>> >> > H 1.0 1.06389 2.69147 -3.99448
>> >> > H 1.0 0.82674 0.59817 -3.04125
>> >> > H 1.0 0.00536 1.14725 -1.55956
>> >> > H 1.0 -1.91998 -0.35434 -1.99720
>> >> > H 1.0 -1.29785 -0.78003 -3.60409
>> >> > H 1.0 0.65853 -2.70597 -3.69358
>> >> > H 1.0 1.79592 -4.09423 -1.85071
>> >> > H 1.0 -1.14884 -0.22192 0.43848
>> >> > H 1.0 0.99105 -2.97835 2.99770
>> >> > H 1.0 1.84111 -4.23678 1.01943
>> >> > H 1.0 -0.82750 -1.47126 3.85118
>> >> > H 1.0 -1.44348 -0.16310 2.83554
>> >> > H 1.0 1.50561 -0.53193 3.72104
>> >> > H 1.0 -0.83023 0.94914 5.03269
>> >> > H 1.0 0.78018 0.57471 5.72077
>> >> > H 1.0 1.41321 1.01375 1.74127
>> >> > $END
>> >> >
>> >> >
>> >> >
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>> >> >
>> >> >
>> >
>> >
>
>
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