Super Beton Wisdom

Here, I will put continuously the error messages of Gaussian program and its solution. I collect all these from the internet, mailing list, and also my experiences when I use Gaussian.

Physical-related error:

1. Estimate disk for full transformation -677255533 words. Semi-Direct transformation. Bad length for file. You can set the MaxDisk keyword (http://www.gaussian.com/g_ur/k_maxdisk.htm) or you can split the RWF file using %RWF=loc1,size1,loc2,size2, … 1 word means 8 bytes.

2. 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.

It shows that Gaussian has 6 MW free memory but the computational requres 106 MW. Put the higher value of memory (at least 106 MW (848 MBytes)) in the input file of ‘mem’.

Convergence error:

1. Error termination request processed by link 9999.
Error termination via Lnk1e in /usr/local/intel/g03/l9999.exe at Thu =
Jun 1 16:23:59 2006.
Job cpu time: 0 days 5 hours 22 minutes 24.2 seconds.

There are many reasons caused by this error. Usually, this error shows that the iteration is not convergence. First, check the maximum iteration number, if it is exceed the number, means the iteration is not yet finish. You can repeat the iteration from the latest geometry with keyword Geom=check and add maxcyc=100 for example.

2. … Annihilation of the first spin contaminant:. S**2 before annihilation 1.0036, after 0.0288.

This caused by incorrect spin calculation. Also there are many reasons for this one. First, check the mehtod that you used whether you use restricted or unresctricted method. In my experince, this problem is usually occured when I used ’small’ method, for example HF for relatively complex system. Second, it can be happen due to very bad input geometry. It will create worse initial guess and cause this problem.

3. … Error termination in NtrErr:
NtrErr Called from FileIO.

Common error of the calculation when it exceed the maximum limit of the ‘maxcyc’. Continue the iteration by Geom=check or change the structure to get better initial guess.

Input file error

1. QPERR — A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.

Please check the input file because there is an error on it. Usually, it will come another noticement below this line

2. .. GFINPUT NOSY

Please check your method or basis set.

3. No pseudopotential information found on rwf file.
The combination of multiplicity 1 and 9 electrons is impossible.
There are two errors in this case, the first is related with the old .chk file which used in the currect calculation. The .chk file probably give the different infromation that you need. The second is related to the multiplicity and charge written in the input file which could be wrong.

4. The error due to the number of variable in the input structure
************************************************
** ERROR IN INITEF. NUMBER OF VARIABLES (111) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************

This can be happen when you do a calculation using CASSCF or opt(ES) and putting too much variable on the input structure. That is the limitation of current version algorithm and could be solved by limiting your variable max to 50, i.e. make others become frezee.