From owner-chemistry@ccl.net Thu Aug 20 20:20:01 2009 From: "Donald Keidel keided01|*|student.ucr.edu" To: CCL Subject: CCL:G: Inaccurate quadrature in CalDSu. Message-Id: <-40040-090820195259-8165-6wKlPeCehOBljORFADvong[#]server.ccl.net> X-Original-From: "Donald Keidel" Date: Thu, 20 Aug 2009 19:52:55 -0400 Sent to CCL by: "Donald Keidel" [keided01:-:student.ucr.edu] Hi, I am fairly new to Gaussian and I am running some single point calculations. I am getting the following error in my log file: The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Spurious integrated density or basis function: NE= 166 NElCor= 0 El error=1.66D+02 rel=1.00D+00 Tolerance=1.00D-03 Shell 59 absolute error=1.91D-04 Tolerance=1.20D-02 Shell 205 signed error=1.64D-04 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in /garibaldi/people-b/applications/g03/l502.exe at Thu Aug 20 16:27:47 2009. Job cpu time: 0 days 0 hours 5 minutes 54.7 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 8 Scr= 4 My input is the following: #b3lyp/cc-pvDZ SCF=Tight Test Pop=MK IOp(6/33=2,6/41=10,6/42=10) sp 0 1 C 122.5090 60.8510 18.2520 C 122.3550 61.7270 19.4910 C 122.4130 61.0380 20.8460 C 123.2530 59.7670 20.8000 C 124.0860 59.5690 19.5380 C 123.5820 59.7900 18.3160 C 124.4590 59.2180 17.3590 C 124.3160 57.8860 17.4700 C 124.9790 57.2940 16.3110 C 124.6270 55.9590 16.1960 C 125.2890 55.2440 15.1090 C 124.5940 54.0770 14.8670 C 125.4280 52.9880 14.3100 C 124.8570 51.7360 14.4680 C 125.5000 50.8300 13.5020 C 123.0300 61.8600 17.2350 C 121.1330 60.3370 17.8680 C 124.9610 58.3530 19.7810 C 125.2950 58.4910 15.4130 C 125.7210 53.1470 12.8010 O 126.3520 49.9890 14.1580 H 124.7740 53.1550 12.2420 H 126.2560 54.0920 12.6280 H 126.3420 52.3070 12.4570 H 124.3600 59.0010 15.1390 H 125.9500 59.1910 15.9520 H 125.8030 58.1420 14.5010 H 125.6070 58.5340 20.6520 H 124.3260 57.4760 19.9720 H 125.5850 58.1670 18.8950 H 120.7150 59.7500 18.6990 H 120.4700 61.1880 17.6520 H 121.2150 59.7000 16.9750 H 122.2940 62.6680 17.1090 H 123.9810 62.2830 17.5910 H 123.1910 61.3580 16.2690 H 123.8000 57.3460 18.2770 H 125.1220 59.7560 16.6660 H 123.9300 59.7650 21.6670 H 122.5820 58.9020 20.9140 H 122.8340 61.7290 21.5910 H 121.3930 60.7920 21.1760 H 123.1430 62.4940 19.4650 H 121.3920 62.2530 19.4180 H 124.0670 51.4680 15.1850 H 123.5190 53.9660 15.0690 H 126.1900 55.5790 14.5730 H 123.9050 55.4760 16.8710 H 124.6850 60.4460 19.4070 H 122.7600 59.4010 17.7520 H 125.9320 56.8680 16.0770 H 123.9270 55.4840 16.8520 H 126.1650 55.5710 14.5890 H 123.5490 53.9680 15.0670 H 126.3360 53.0640 14.8710 H 124.0880 51.4720 15.1640 H 124.7590 50.2670 12.9730 H 126.0560 51.4100 12.7950 H 125.8540 49.4600 14.8010 I have looked on the web and people have suggested adding guess=INDO. I have also looked at this molecule in Molden (the .log file output) and it looks fine to me. Does anyone have any suggestions on how I may proceed? Thank you for all help and if you require additional information please let me know. Don