From chemistry-request@server.ccl.net Sat Sep 25 11:30:46 1999 Received: from mallard.duc.auburn.edu (mallard2.duc.auburn.edu [131.204.2.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA15061 for ; Sat, 25 Sep 1999 11:30:45 -0400 Received: from localhost (kwonohy@localhost) by mallard.duc.auburn.edu (8.8.8+Sun/8.7.2) with SMTP id KAA06980 for ; Sat, 25 Sep 1999 10:25:13 -0500 (CDT) X-Authentication-Warning: mallard.duc.auburn.edu: kwonohy owned process doing -bs Date: Sat, 25 Sep 1999 10:25:13 -0500 (CDT) From: Ohyun Kwon X-Sender: kwonohy@mallard2 To: chemistry@ccl.net Subject: CCL: density matrix breaks symmetry during SCF calc. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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