Subject: CCL: density matrix breaks symmetry during SCF calc.

From: Ohyun Kwon <[email-masked]>
Date: Sat, 25 Sep 1999 10:25:13 -0500 (CDT)

Dear CCLers;
I am doing ab initio calculations on C5 symmetry molecule using G98
program. However, I found following message.

 Standard basis: 6-31+G(d) (6D, 7F) 
 There are 243 symmetry adapted basis functions of A symmetry. 
 Crude estimate of integral set expansion from redundant integrals=1.000. 
 Integral buffers will be 131072 words long. 
 Raffenetti 1 integral format. 
 Two-electron integral symmetry is turned on. 
   243 basis functions 436 primitive gaussians
    43 alpha electrons 43 beta electrons
       nuclear repulsion energy 685.6977012024 Hartrees. 
 One-electron integrals computed using PRISM. 
 NBasis= 243 RedAO= T NBF= 243
 NBsUse= 243 1.00E-04 NBFU= 243
 Projected CNDO Guess. 
 Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. 
 Requested convergence on MAX density matrix=1.00E-06. 
 Density matrix breaks symmetry, PCut= 1.00E-07
 Density has only Abelian symmetry. 
 Density matrix breaks symmetry, PCut= 1.00E-07
 Density has only Abelian symmetry. 
 Density matrix breaks symmetry, PCut= 1.00E-07
 Density has only Abelian symmetry. 
 Density matrix breaks symmetry, PCut= 1.00E-07
 Density has only Abelian symmetry. 
 Density matrix breaks symmetry, PCut= 1.00E-07
 Density has only Abelian symmetry. 

Could anybody give me some advices on this problem?

Ny input sections are;
# hf/6-31+g* scf=tight opt=z-matrix freq iop(5/13=1) test

And I used cartician coordinate for melecular orientation.
Thanks.

yours

Ohyun Kwon
Auburn University
Auburn, AL, 36849