From owner-nwchem-users@emsl.pnl.gov Fri Oct 5 19:49:17 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id l962nGZv003113 for ; Fri, 5 Oct 2007 19:49:17 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id l962nGGW003112 for nwchem-users-outgoing-0915; Fri, 5 Oct 2007 19:49:16 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 5.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAAKUBkfAMKscn2dsb2JhbACOOAEBAQEHBAYJCBg X-IronPort-AV: E=Sophos;i="4.21,238,1188802800"; d="scan'208";a="51153018" Date: Fri, 5 Oct 2007 21:49:13 -0500 (CDT) From: Gerardo Cisneros X-Sender: gerardo@zion.americas.sgi.com To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] geom_binvr: dsyev failed? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi. A colleague is getting the following message: geom_binvr: dsyev failed********* when trying to run NWChem 5.0 on the appended input. Any guidance on what that means will be welcome. Saludos, Gerardo -- Dr. Gerardo Cisneros |SGI (Silicon Graphics, S.A. de C.V.) Scientist |Av. Vasco de Quiroga 3000, Col. Santa Fe gerardo@sgi.com |01210 Mexico, D.F., MEXICO (+52-55)5563-7958 |http://www.sgi.com/ - - - - - - - - scratch_dir /scratch/kenichi/project/ornl/nwchem permanent_dir /nas/kenichi/project/ornl/nwchem Title "mp2_cl_2" Start mp2_cl_2 echo charge -1 geometry autosym units angstrom C 1.05504 -1.21139 0.0157709 C 1.68812 0.00135233 0.330221 C 1.05339 1.21344 0.0165762 C -0.240962 1.21906 -0.544856 C -0.945109 -9.53398e-05 -0.716577 C -0.239299 -1.21840 -0.545667 C 1.76867 -2.43551 0.260957 H 2.67741 0.00188051 0.770677 C 1.76535 2.43837 0.262574 C -0.864508 2.44824 -0.935168 H -1.89530 -0.000572839 -1.22737 C -0.861168 -2.44817 -0.936797 N 2.38499 -3.40609 0.464542 N -1.34851 -3.44613 -1.29966 N 2.38035 3.40965 0.466801 N -1.35322 3.44578 -1.29736 Cl -2.53556 -0.00184362 1.30587 end basis "ao basis" spherical print H S 13.01000000 0.01968500 1.96200000 0.13797700 0.44460000 0.47814800 H S 0.12200000 1.00000000 H P 0.72700000 1.00000000 H S 0.02974000 1.00000000 H P 0.14100000 1.00000000 Cl S 127900.00000000 0.00024100 -0.00006800 0.00002000 19170.00000000 0.00187100 -0.00052200 0.00015800 4363.00000000 0.00970800 -0.00276500 0.00083400 1236.00000000 0.03931500 -0.01115400 0.00339900 403.60000000 0.12593200 -0.03859200 0.01167400 145.70000000 0.29934100 -0.09948500 0.03096200 56.81000000 0.42188600 -0.20139200 0.06295300 23.23000000 0.23720100 -0.13031300 0.04602600 6.64400000 0.01915300 0.50944300 -0.21931200 2.57500000 -0.00334800 0.61072500 -0.40877300 0.53710000 0.00093000 0.04215500 0.63846500 Cl S 0.19380000 1.00000000 Cl P 417.60000000 0.00526000 -0.00143600 98.33000000 0.03983300 -0.01078000 31.04000000 0.16465500 -0.04700800 11.19000000 0.38732200 -0.11103000 4.24900000 0.45707200 -0.15327500 1.62400000 0.15163600 0.08946100 0.53220000 0.00181600 0.57944400 Cl P 0.16200000 1.00000000 Cl D 0.60000000 1.00000000 Cl S 0.06080000 1.00000000 Cl P 0.04660000 1.00000000 Cl D 0.19600000 1.00000000 C S 6665.00000000 0.00069200 -0.00014600 1000.00000000 0.00532900 -0.00115400 228.00000000 0.02707700 -0.00572500 64.71000000 0.10171800 -0.02331200 21.06000000 0.27474000 -0.06395500 7.49500000 0.44856400 -0.14998100 2.79700000 0.28507400 -0.12726200 0.52150000 0.01520400 0.54452900 C S 0.15960000 1.00000000 C P 9.43900000 0.03810900 2.00200000 0.20948000 0.54560000 0.50855700 C P 0.15170000 1.00000000 C D 0.55000000 1.00000000 C S 0.04690000 1.00000000 C P 0.04041000 1.00000000 C D 0.15100000 1.00000000 N S 9046.00000000 0.00070000 -0.00015300 1357.00000000 0.00538900 -0.00120800 309.30000000 0.02740600 -0.00599200 87.73000000 0.10320700 -0.02454400 28.56000000 0.27872300 -0.06745900 10.21000000 0.44854000 -0.15807800 3.83800000 0.27823800 -0.12183100 0.74660000 0.01544000 0.54900300 N S 0.22480000 1.00000000 N P 13.55000000 0.03991900 2.91700000 0.21716900 0.79730000 0.51031900 N P 0.21850000 1.00000000 N D 0.81700000 1.00000000 N S 0.06124000 1.00000000 N P 0.05611000 1.00000000 N D 0.23000000 1.00000000 END scf rhf nopen 0 end mp2 freeze core 19 end driver tight maxiter 100 end task mp2 optimize task mp2 freq - - - - - - - -