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Gaussian 03 Error Messages

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Two routines were changed to avoid a bug in version 5 of the Portland Group compiler. The manual gives an example route on page 65 containing “CIS(D)=Read”, but one must use the syntax CIS(D,Read). In my experince, this problem is usually occured when I used ‘small' method, for example HF for relatively complex system. Got a question you need answered quickly? navigate here

May 22, 2014 Deleted For QSTn methods, the noeigentest doesn't do anything. It will create worse initial guess and cause this problem. 3. … Error termination in NtrErr: NtrErr Called from FileIO. Fixing the Error The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix. Here are the instructions how to enable JavaScript in your web browser. why not try these out

Gaussian 09 Error Termination In Ntrerr Ntrerr Called From Fileio

This can happen if certain pseudopotential basis sets (CEP-121G*) are used with polarization functions where no polarization functions actually exist. Although this behavior was applied on purpose, it had the side effect of affecting RO "Opt Freq" compound jobs as you have found. g) run a DFT and read in the guess. We thank Prof.

In the above example, it is a variable which defines atom #15. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 11 Scr= 1 Explanation of Error You have specified an input in which the charge/multiplicity line is required, but you forgot Erroneous write. Error In Internal Coordinate System Could you write down your input or log file?

re-calculate or type in what you need) End of file in GetChg Description of Error At the end of your output, you get a line such as Symbolic Z-matrix: End of Error Message 2070 Gaussian Advice: is you have been using RevB of G09, I strongly recommend that you check to see that you actually have frequencies that are done at the correct level of theory. A bug which caused PCM second derivatives with Linda parallelism to fail. original site Phys.

You can use the output of a job that ran out of steps as input for subsequent calculations, but it's best to look at it with GaussView or some other viewer Gaussian Geom Functional Differences in Rev E.01 The keyword "3-21G**" was previously accepted as a basis set. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. I am in similar situation as that of Anthony who pointed out his difficulties in optimization of TSs.

Error Message 2070 Gaussian

For example, if the job is to be run on one 4-processor SMP box machine1.myorg.edu and on one 8-processor SMP box called machine2.myorg.edu then one should specify %NProcShared=4 %LindaWorker=machine1.myorg.edu,machine2.myorg.edu:2 This would dig this Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. Gaussian 09 Error Termination In Ntrerr Ntrerr Called From Fileio Add your answer Question followers (18) See all Andrey Kyrylchuk National Academy of Sciences of Ukraine Abhishek Tyagi Wolfgang Imhof Universität Koblenz-Landau Saisudhakar .. Gaussian Maxcycle Thus if G03 is started on machine0 with input %LindaWorkers=machine1,machine2:3,machine3 Then the job would run 6 Linda workers, 3 on machine2, and one each on machine1, machine3, and machine0.

File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Explanation of Error This is an input error. check over here Int=FMMNAtoms=N specifies that calculations on molecules having no symmetry and at least N atoms will go through the linear scaling code. If NVar is less than NDIF, it usually means that your z-matrix has too many constraints, not appropriate to the actual symmetry. NMR=Susceptibility requests that the magnetic susceptibility be calculated along with the shielding tensors. L103.exe Error In Gaussian

TZVP in earlier molpro version means "Ahlrichs-tzvp" but in 2010 means Turbolmole's "def2-tzvp", and all the others in the same family as well. It would be wise to run PES scans for the 2 non-adiabatic channels of your elementary step in interest before hitting on the code. The following table shows the best use of Gaussian with respect to the number of processors: Method Energy Gradient / Opt Freq / Hessian HF 4 4 4 HDFT 4 4 his comment is here Keith's extension of [Lowdin59, Magnoli82, Lehd91] L113 EF optimization using analytic gradients L114 EF numerical optimization (using only energies) L115 Follows reaction path using GS3 algorithm L116 Numerical self-consistent reaction field

It also supports use of analytic second derivatives in the external program. Housian Error The input is a free format list terminated with a blank line. ONIOM Freq=Numer and Polar=Numer calculations did not leave the correct information on the chk file for a subsequent ONIOM calculation with Geom=Check.

Error due to memory usage: IMax=3 JMax=2 DiffMx= 0.00D+00 Unable to allocate space to process matrices in G2DrvN: NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841.

Can you help me with this problems? Job cpu time: 0 days 5 hours 22 minutes 24.2 seconds. The lines above will be a z-matrix, above which will contain lines such as Error on Z-matrix card number 9 angle Alpha is outside the valid range of 0 to 180. Scf=noincfock CX = 0.7995 ?

The option PBC=NCellK=MMM had no effect when it should have set the number of cells used for exact exchange to MMM. rgreq-e520e13bd8a15823e3992a2ceb193bb1 false For full functionality of ResearchGate it is necessary to enable JavaScript. thanks superbeton September 4, 2010 at 3:18 am Reply No! weblink Keyword to try in Gaussian: a) guess = indo b) guess = local, works well for TS when two states are close.

It is the default, not Mulliken. May 24, 2014 Anthony Nash · University College London Hi Oleg, Thanks for the response - I think I will need to get back to the real chemists about this (I You are attempting a geom=modify, but a variable whose value you are attempting to replace does not exist in the checkpoint file. If polarization functions on H and S but not C are really desired, this can still be done using general basis set input.

Also, if the structure you ended up with in the above calculation looks like it was headed in the right direction, consider using it as input to subsequent calculations. Unable to project read-in occupied orbitals. Cubman would erroneously print one title line from the first file instead of that from the second file. Perhitungan frekuensi Publication 2010 Home > Gaussian > Gaussian error messages Gaussian error messages July 8, 2007 superbeton Leave a comment Go to comments Here, I will put continuously the error

Could you please suggest me to resolve it? Happy to share further information offline.Best wishes,Stephen Holman-= This is automatically added to each message by the mailing script =-To recover the email address of the author of the message, please May 23, 2014 Anthony Nash · University College London Hi Travis, A question regarding your comment: "However if you use local searches [ # opt=(ts,noeigentest,calcall) or # opt=(ts,noeigentest,calcfc) ] initially to Ravinder Suresh Konda The Institute of Science, Mumbai Error termination in NtrErr: NtrErr called from FIOCnC?

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