From: Rene K. <rka...@us...> - 2004-10-30 17:05:04
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Update of /cvsroot/jmol/Jmol/samples/gaussian In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv14164/samples/gaussian Added Files: H2O_3.in H2O_3.log Log Message: Added a large Gaussian input/output file with multiple optimizations and structures. Also modified some javadoc. --- NEW FILE: H2O_3.in --- %Chk=H2O # UHF/6-31G** OPT FREQ H2O+ UHF 1 2 O 0.0 0.0 0.0 H1 0.0 0.0 1.0 H2 0.0 1.0 0.0 --Link1-- %Chk=H2O # UMP2/6-31G** Geom=Check Guess=Read OPT FREQ H2O+ UMP2 1 2 --Link1-- # B3PW91/6-31G** OPT FREQ H3O+ B3PW91 1 1 O 0.0 0.0 0.0 H1 0.0 0.0 1.0 H2 0.0 1.0 0.0 H3 0.0 1.0 1.0 --- NEW FILE: H2O_3.log --- Entering Gaussian System, Link 0=g03 Input=H2O_3.com Output=H2O_3.log Initial command: /usr/local/g03/l1.exe /Users/rkanters/scratch/Gau-4755.inp -scrdir=/Users/rkanters/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 4756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered [...7724 lines suppressed...] 0,0.,-0.47887804,0.10476702,0.,0.48162858,0.,0.10472123,-0.11587800,0. ,-0.11258927,0.09152962,0.01119208,0.,0.,-0.00361271,0.,0.,-0.00392410 ,0.,-0.11587800,0.10472123,0.,0.00539131,0.03007686,0.,0.09152962,0.,0 .10476702,-0.47887804,0.,0.00127006,0.00539131,0.,-0.11258927,0.481628 58,0.01105038,0.,0.,-0.00365527,0.,0.,-0.00365527,0.,0.,-0.00373983,0. ,-0.29705030,-0.20911650,0.,-0.00814185,-0.02220881,0.,0.01895708,0.00 655220,0.,0.28623507,0.,-0.20911650,-0.29705030,0.,0.00655220,0.018957 08,0.,-0.02220881,-0.00814185,0.,0.22477312,0.28623507\\0.,-0.00011987 ,-0.00011987,0.,0.00052371,-0.00017819,0.,-0.00017819,0.00052371,0.,-0 .00022565,-0.00022565\\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 30 12:50:30 2004. |