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Gomathi
tgomathi_goms@yahoo.co.in

Thank you.
I have optimized the geometry.

Regards
Gomathi

On Sat Jun 9 '12 7:39pm, Gomathi wrote
--------------------------------------
>Dear Pavel,

>Thank you for your suggestion. I will follow it and inform you.
>I am trying to optimize and find the equilibrium geometry of the compound in B3LYP level.  In 631G level it was working but not in this above mentioned level.
>It was running for 30min and then i got the output like that.

>regards
>gomathi

>On Fri Jun 8 '12 1:22am, Pavel Strashnov wrote
>----------------------------------------------
>>Dear Gomathi,

>>First of all I'll suggest to use DIIS instead of SOSCF. Try this:

>>$scf fdiff=.false. diis=.t. soscf=.f. $end
>>$contrl inttyp=HONDO icut=11 itol=30  $end

>>Hope this helps.
>>Unfortunately, there's not enough information about what are you trying to do and what exactly happens to your system.

>>Kind regards,
>>Pavel

>>P.S. Consider using $scf dirscf=.t. $end unless you have reasons to perform conventional calculations instead of direct.
>>
>>
>>
>>On Thu Jun 7 '12 8:06pm, Gomathi wrote
>>--------------------------------------
>>>Dear Pavel,

>>>This is my input
>>> $CONTRL     SCFTYP=RHF  RUNTYP=OPTIMIZE  COORD=UNIQUE DFTTYP=B3LYP1    $END
>>> $SYSTEM     TIMLIM=600  MEMORY=70000000    $END
>>> $BASIS      GBASIS=N31   NGAUSS=6  NDFUNC=1  NPFUNC=1    $END
>>> $STATPT     NSTEP=300    $END
>>> $SCF        DAMP=.T.    SOSCF=.T. $END
>>> $DATA

>>>and my out put
>>>
>>>
>>>CPU        TIME:   STEP =      0.00 ,  TOTAL =     1273.4 SECONDS (   21.2 MIN)
>>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1891.3 SECONDS (   31.5 MIN)
>>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      67.33%
>>>1          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>>>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

>>> WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
>>> PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
>>>
>>>
>>>
>>> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 22:30:45 LT   6-JUN-2012
>>>     3174935 WORDS OF    DYNAMIC MEMORY USED

>>> CPU        TIME:   STEP =      0.00 ,  TOTAL =     1273.4 SECONDS (   21.2 MIN)
>>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1891.3 SECONDS (   31.5 MIN)
>>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      67.33%
>>> STOP IN ABRT

>>>pls give suggestion

>>>regards
>>>gomathi
>>>
>>>
>>>
>>>
>>>
>>>
>>>On Wed Jun 6 '12 3:00pm, Pavel Strashnov wrote
>>>----------------------------------------------
>>>>Dear Gomathi,

>>>>the input/output files could be really helpful.

>>>>regards,
>>>>Pavel.

>>>>On Tue Jun 5 '12 5:32pm, Gomathi wrote
>>>>--------------------------------------
>>>>>Dear all,
>>>>>I have a problem with optimizing the organic moiety which is have around 50 atoms in B3LYP1 level of calculation. I have optimized it in RHF/631G** and also MP2/631G** level, but the B3LYP1 level i cant able to run it.
>>>>>the output i got is as follows

>>>>> CPU        TIME:   STEP =      0.00 ,  TOTAL =       93.4 SECONDS (    1.6 MIN)
>>>>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =       90.6 SECONDS (    1.5 MIN)
>>>>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     103.01%
>>>>>1          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>>>>>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
>>>>>
>>>>>
>>>>>actually i took the optimized geometry for this level. Where was i am missing? I am using i5-2450M processor with windows 7 home basic 64bit.
>>>>>Please give me suggestions.

>>>>>Thank you

>>>>>Regards
>>>>>gomathi