From owner-chemistry@ccl.net Thu Dec 30 16:31:01 2010
From: "jacqueline cawthray jcawth01]_[gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian trouble optimising Ru complex.
Message-Id: <-43471-101230163009-8893-soeyZvYaGV439UAMqSy5PQ[a]server.ccl.net>
X-Original-From: "jacqueline  cawthray" <jcawth01!=!gmail.com>
Date: Thu, 30 Dec 2010 16:30:08 -0500


Sent to CCL by: "jacqueline  cawthray" [jcawth01() gmail.com]
Hi
I am having trouble optimising a Ru complex in Gaussian. The job runs for 
quite sometime before crashing. I have included the input and output error 
below. As I am not even clear what the actual error is, I'm not sure where to 
start. I did try to restart the job but it failed also. If anyone can suggest 
anything, it would be greatly appreciated. 

%chk=RuL1.chk
%mem=1600MB
%nproc=2
#p gfprint gfinput iop(6/7=3)
# opt b3lyp/Gen Pseudo=read geom=connectivity

L1

0 1
 Ru
 P                  1              B1
 P                  1              B2    2              A1
 O                  1              B3    2              A2    3              
D1
 C                  2              B4    1              A3    3              
D2
 C                  4              B5    1              A4    2              
D3
 C

etc etc

102 104 1.5 106 1.0
 103
 104 107 1.0
 105
 106
 107

C O N H Cl P 0
6-31+G(d,p)
****
Ru 0 
LANL2DZ
****

Ru 0
LANL2DZ


OUTPUT

 Cartesian Forces:  Max     0.036181262 RMS     0.004409587
 Leave Link  716 at Fri Nov 19 17:00:33 2010, MaxMem=  157286400 cpu:       
0.3
 (Enter /global/scratch/software/gaussian/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Eigenvalue   315 is   0.00D+00 should be greater than     0.000001 
Eigenvector:
                         A135      A194      A193       D15       D43
   1                    0.83652  -0.40474  -0.28226  -0.13656  -0.13628
                          D16       D17       D13       D14       D41
   1                    0.05988   0.05530   0.05252   0.04346   0.04002
 NTrRot=    -1 NTRed=   614 NAtoms=   107 NSkip=   299 IsLin=F
 Error in internal coordinate system.
 Error termination via Lnk1e in 
/global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010.
 Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds.