From owner-chemistry@ccl.net Mon Dec 12 09:23:01 2011 From: "=?iso-8859-2?Q?=22Kacper_Dru=BFbicki=22?= kacper.druzbicki^uj.edu.pl" To: CCL Subject: CCL:G: Error in frequencies calculation Message-Id: <-46023-111212091603-7781-NAioSUsPw91ipIX3eMDRdw]~[server.ccl.net> X-Original-From: =?iso-8859-2?Q?=22Kacper_Dru=BFbicki=22?= Content-disposition: inline Content-language: pl Content-transfer-encoding: 7BIT Content-type: text/plain; CHARSET=US-ASCII Date: Mon, 12 Dec 2011 15:15:48 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-2?Q?=22Kacper_Dru=BFbicki=22?= [kacper.druzbicki^uj.edu.pl] Dear CCL users, I am struggling with a quite demanding frequencies calculation for ~600 atomic system using ONIOM. I am going out of mind, since all the attempts had the same scenario. The job fails in the end with the following error: ... 3 vectors produced by pass 4 Test12= 8.87D-13 1.00D-09 XBig12= 4.13D-11 3.09D-07. 1 vectors produced by pass 5 Test12= 8.87D-13 1.00D-09 XBig12= 1.74D-16 1.09D-09. Applied DIIS recursively to reduced A of dimension 7038. DIIS for IP= 1 IOff= 50 NDo= 50 converged in 113 iterations. DIIS for IP= 5 IOff= 450 NDo= 50 converged in 112 iterations. DIIS for IP= 3 IOff= 350 NDo= 50 converged in 112 iterations. DIIS for IP= 4 IOff= 250 NDo= 50 converged in 112 iterations. DIIS for IP= 6 IOff= 400 NDo= 50 converged in 112 iterations. DIIS for IP= 8 IOff= 100 NDo= 50 converged in 112 iterations. DIIS for IP= 9 IOff= 200 NDo= 50 converged in 112 iterations. DIIS for IP= 2 IOff= 300 NDo= 50 converged in 113 iterations. DIIS for IP= 7 IOff= 150 NDo= 50 converged in 114 iterations. DIIS for IP= 0 IOff= 0 NDo= 50 converged in 126 iterations. DIIS for IP= 9 IOff= 800 NDo= 50 converged in 107 iterations. DIIS for IP= 1 IOff= 500 NDo= 50 converged in 109 iterations. DIIS for IP= 5 IOff= 550 NDo= 50 converged in 107 iterations. DIIS for IP= 3 IOff= 600 NDo= 50 converged in 113 iterations. DIIS for IP= 2 IOff= 850 NDo= 50 converged in 111 iterations. DIIS for IP= 8 IOff= 750 NDo= 50 converged in 113 iterations. DIIS for IP= 4 IOff= 650 NDo= 50 converged in 113 iterations. DIIS for IP= 7 IOff= 900 NDo= 50 converged in 113 iterations. DIIS for IP= 6 IOff= 700 NDo= 50 converged in 114 iterations. DIIS for IP= 0 IOff= 950 NDo= 50 converged in 114 iterations. DIIS for IP= 5 IOff= 1100 NDo= 50 converged in 108 iterations. DIIS for IP= 6 IOff= 1400 NDo= 50 converged in 108 iterations. DIIS for IP= 1 IOff= 1050 NDo= 50 converged in 108 iterations. DIIS for IP= 9 IOff= 1000 NDo= 50 converged in 113 iterations. DIIS for IP= 3 IOff= 1150 NDo= 50 converged in 113 iterations. DIIS for IP= 7 IOff= 1350 NDo= 50 converged in 107 iterations. DIIS for IP= 0 IOff= 1450 NDo= 50 converged in 113 iterations. DIIS for IP= 8 IOff= 1250 NDo= 50 converged in 112 iterations. DIIS for IP= 2 IOff= 1200 NDo= 50 converged in 113 iterations. DIIS for IP= 4 IOff= 1300 NDo= 50 converged in 113 iterations. DIIS for IP= 4 IOff= 1950 NDo= 6 converged in 106 iterations. DIIS for IP= 3 IOff= 1700 NDo= 50 converged in 113 iterations. DIIS for IP= 0 IOff= 1800 NDo= 50 converged in 112 iterations. DIIS for IP= 8 IOff= 1850 NDo= 50 converged in 114 iterations. DIIS for IP= 5 IOff= 1500 NDo= 50 converged in 112 iterations. DIIS for IP= 6 IOff= 1550 NDo= 50 converged in 113 iterations. DIIS for IP= 9 IOff= 1650 NDo= 50 converged in 112 iterations. DIIS for IP= 1 IOff= 1600 NDo= 50 converged in 111 iterations. DIIS for IP= 2 IOff= 1900 NDo= 50 converged in 109 iterations. DIIS for IP= 7 IOff= 1750 NDo= 50 converged in 113 iterations. FullF1: Do perturbations 1 to 3. NIJ > Max2 in MMCore. Error termination via Lnk1e ... I tried to get the frequencies both analytically and numerically but it resulted in the same error in both cases. I always gets 'NIJ > Max2 in MMCore.' error after 'FullF1: Do perturbations 1 to 3.' I found the info that the problem with 'NIJ > Max2 in MMCore.' has been solved in Gaussian09 Revision C.01. Unfortunately I still do not have this version. Do you know any alternative solution for this error? I lost a lot of time using Gaussian09 Revision B.01. With the best wishes, Casper Kacper Druzbicki, Faculty of Chemistry, Department of Chemical Physics, Jagiellonian University, Ingardena Street 3, 30-060 Cracow, Poland phone: +48 12 6632265