CCL:G: Gaussian trouble optimising Ru complex.



 Sent to CCL by: [eurisco1]*[pochta.ru]
 Dear Jacqueline Cawthray,
 The solution was discussed below
 http://server.ccl.net/chemistry/resources/messages/2010/05/23.001-dir/index.html
 Opt(Cartesian)
 Sincerely,
 Ol Ga
 
-----Исходное сообщение-----
 From: jacqueline cawthray jcawth01]_[gmail.com
 
 Sent: Friday, December 31, 2010 12:30 AM
 
To: Ga, Ol Subject: CCL:G: Gaussian trouble optimising Ru complex.
 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.
 =-