Dear manoj singh,
ok this additional message does not help.
I checked on a model structure & I was able to reproduce your error message.
I wonder if the job did not converge because the number of steps exceeded.
Could you check if you find in your Gaussian log file:
Optimization stopped.
or
-- Number of steps exceeded, NStep= Your-value
grep "Optimization stopped" your Gaussian.log
grep "Number of steps exceeded" your Gaussian.log
If so, you need to restart your optimization job using the best set of
coordinates (Standard orientation) generated during the optimization
process (the best set is not always the last one).
regards, Francois
> Dear Francois,
> The last 100 lines of output are
>
> 13 H 0.129737
> 14 H 0.135303
> 15 C 0.934107
> 16 O -0.913020
> 17 O -0.860524
> 18 H 0.423584
> 19 N -0.674473
> 20 C -0.070434
> 21 H 0.152999
> 22 H 0.129947
> 23 C -0.044631
> 24 H 0.189984
> 25 C -0.335606
> 26 H 0.141633
> 27 H 0.186338
> 28 C -0.337741
> 29 H 0.171634
> 30 H 0.127896
> 31 C 0.768715
> 32 O -0.688328
> 33 N -0.814085
> 34 H 0.482813
> 35 C -0.248368
> 36 H 0.154056
> 37 H 0.144847
> 38 H 0.147514
> Sum of Mulliken charges= -1.00000
> Atomic charges with hydrogens summed into heavy atoms:
> 1
> 1 C -0.053860
> 2 H 0.000000
> 3 H 0.000000
> 4 H 0.000000
> 5 C 0.765697
> 6 O -0.658077
> 7 N -0.410580
> 8 H 0.000000
> 9 C 0.199541
> 10 H 0.000000
> 11 C -0.011578
> 12 H 0.000000
> 13 H 0.000000
> 14 H 0.000000
> 15 C 0.934107
> 16 O -0.913020
> 17 O -0.436940
> 18 H 0.000000
> 19 N -0.674473
> 20 C 0.212511
> 21 H 0.000000
> 22 H 0.000000
> 23 C 0.145353
> 24 H 0.000000
> 25 C -0.007634
> 26 H 0.000000
> 27 H 0.000000
> 28 C -0.038211
> 29 H 0.000000
> 30 H 0.000000
> 31 C 0.768715
> 32 O -0.688328
> 33 N -0.331271
> 34 H 0.000000
> 35 C 0.198049
> 36 H 0.000000
> 37 H 0.000000
> 38 H 0.000000
> Sum of Mulliken charges= -1.00000
> Electronic spatial extent (au): <R**2>= 5093.7635
> Charge= -1.0000 electrons
> Dipole moment (field-independent basis, Debye):
> X= 2.6693 Y= 2.3273 Z= 2.3222 Tot= 4.2349
> Quadrupole moment (field-independent basis, Debye-Ang):
> XX= -149.2723 YY= -119.9052 ZZ= -122.6567
> XY= 11.6046 XZ= 6.9523 YZ= 3.4659
> Traceless Quadrupole moment (field-independent basis, Debye-Ang):
> XX= -18.6609 YY= 10.7062 ZZ= 7.9547
> XY= 11.6046 XZ= 6.9523 YZ= 3.4659
> Octapole moment (field-independent basis, Debye-Ang**2):
> XXX= 64.9221 YYY= 1.0051 ZZZ= 25.4928 XYY= 5.4251
> XXY= -11.1007 XXZ= 73.4575 XZZ= -26.2535 YZZ= -0.6371
> YYZ= -9.3419 XYZ= -20.0843
> Hexadecapole moment (field-independent basis, Debye-Ang**3):
> XXXX= -5014.6118 YYYY= -1643.6656 ZZZZ= -670.5042 XXXY= 192.2238
> XXXZ= 67.7033 YYYX= 35.8627 YYYZ= 18.3293 ZZZX= 53.2060
> ZZZY= -25.8903 XXYY= -1036.3082 XXZZ= -991.7776 YYZZ= -389.3979
> XXYZ= 10.5978 YYXZ= 2.8774 ZZXY= 17.1931
> N-N= 1.498611543461D+03 E-N=-5.108901903167D+03 KE= 8.898672113154D+02
> No NMR shielding tensors so no spin-rotation constants.
> Leave Link 601 at Sun Sep 6 10:23:58 2009, MaxMem= 33554432 cpu:
> 0.8
> (Enter /usr/local/GAUSSIAN_03//g03/l9999.exe)
>
>
> REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS,
> PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH.
> LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850
> Error termination request processed by link 9999.
> Error termination via Lnk1e in /usr/local/GAUSSIAN_03//g03/l9999.exe at Sun
> Sep 6 10:23:59 2009.
> Job cpu time: 0 days 8 hours 4 minutes 2.9 seconds.
> File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 13
> Scr= 1
>
>
> On Sun, Sep 6, 2009 at 3:41 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
>
>> Dear manoj singh,
>>
>> Sorry I do not understand this error message: is it too short ?
>>
>> May I ask you to send a longer description of the end of the gaussian
>> output ?
>>
>> tail -n 100 your-gaussian.log
>>
>> Moreover, is your structure organic or is it a metal complex ?
>>
>> regards, Francois
>>
>>
>> I want to derive parameter for some backbone modification with the help of
>>> R.E.D. While optimizing the structure using gaussian, I am getting
>>> following
>>> error
>>>
>>>
>>> ------------------------
>>>
>>> N-N= 1.498611543461D+03 E-N=-5.108901903167D+03 KE= 8.898672113154D+02
>>> No NMR shielding tensors so no spin-rotation constants.
>>>
>>
>> => I do not think this is an error message...
>>
>> Leave Link 601 at Sun Sep 6 10:23:58 2009, MaxMem= 33554432 cpu: 0.8
>>> (Enter /usr/local/GAUSSIAN_03//g03/l9999.exe)
>>>
>>>
>>> REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS,
>>> PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH.
>>> LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850
>>> Error termination request processed by link 9999.
>>> Error termination via Lnk1e in /usr/local/GAUSSIAN_03//g03/l9999.exe at
>>> Sun
>>> Sep 6 10:23:59 2009.
>>> Job cpu time: 0 days 8 hours 4 minutes 2.9 seconds.
>>> File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 13
>>> Scr= 1
>>> ------------------------
>>>
>>> I will be very thankful for any suggestion.
>>>
>>> Sincerely,
>>>
>>
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
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>
>
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Mon Sep 14 2009 - 12:08:27 PDT
