[HM_1]

Hello everyone,

Don't ask why I came here but I'm a Pharmacy student doing a computational chemistry project for my final year. As would be expected, I'm a noob at linux and Gaussian as these are beyond our degree. I've been trying to run a geo optimisation calculation using the 'opt=addred' and 'opt' keywords. The problem is that when I check the log files, I get this error:

 Problem with the distance matrix.
 Error termination via Lnk1e in /software/gilgal/gaussian/g03/l202.exe at Sat Feb 16 14:02:21 2013.

A google search has given me this: 'Try to restart optimization from a different input geometry'

Could anyone please tell me what this statement is trying to say.

Thanks

[curiouscat]

Did you put two atoms accidentally on top of one another?

What did you use to make your input file? gaussview?

It'd help if you post your input file.

[HM_1]

Sure thing:

%chk=/scratch/gilgal/mbpgen3/ligand1
%mem=2GB
%nproc=4

#p B3LYP/6-31G* opt=addred

optimization with freezing heavvy atoms

0 1
C 48.5879     9.9203    30.6711
H 47.7429    10.5975    30.5466 
H 49.2469    10.3012    31.4513 
H 48.2235     8.9326    30.9536 
C 49.3090     9.8280    29.4420
O 50.3040     9.1130    29.3620
N 48.8490    10.5210    28.4190
H 47.9717    11.0169    28.4863 
C 49.6310    10.5580    27.1880
H 50.5370     9.9654    27.3151 
H 49.9004    11.5892    26.9595 
H 49.0399    10.1471    26.3696 
C 45.6233    14.6439    29.5624 
H 45.2212    15.5290    29.0694 
C 44.4153    15.3419    29.5624 
H 44.4153    16.4289    29.5624 
C 43.2073    14.6449    29.5624
H 42.2663    15.1879    29.5624 
C 43.2073    13.2489    29.5624 
H 42.2663    12.7059    29.5624 
C 44.4153    12.5519    29.5624
H 44.4153    11.4649    29.5624
C 45.6233    13.2489    29.5624 
H 45.2302    12.3780    30.0868 
C 47.8545    13.9621    29.3623 
F 48.8813    13.8705    30.2888
F 48.3900    14.0836    28.0897 
O 46.9636    15.1574    29.6771 
O 46.9551    12.7283    29.4437

1 F
5 F
6 F
7 F
9 F
13 F
15 F
17 F
19 F
21 F
23 F
25 F
26 F
27 F
28 F
29 F

[HM_1]

Regarding the software used to make the molecule, it was MOE, basically I have a ligand and a amino acid residue, and I need to calculate the interaction energy between them and find the optimum conformation.

[curiouscat]

Load it with gview. That might help tell what's wrong.

Or delete all except one or two atoms and try. That'll tell you if it's an error in syntax or geometry.