From owner-chemistry(+ at +)ccl.net Thu Feb 22 22:28:00 2007 From: "Vincent Xianlong Wang xloongw%%yahoo.com" To: CCL Subject: CCL:G: an error in terms of frequency calculation in Gaussian 03. Message-Id: <-33683-070222215233-28294-DMaBY7VuaJZ0VAMhiq/Tog~!~server.ccl.net> X-Original-From: Vincent Xianlong Wang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 22 Feb 2007 17:52:19 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Vincent Xianlong Wang [xloongw*o*yahoo.com] Dear Dr. Hori, I am not exactly sure what happened with your calculation. But the symbol "NaN" appears when the number is too big, i.e. outflow. If you send your input file, we may tell more. Best regards, Vincent --- "Takumi Hori thori3jp*_*mac.com" wrote: > > Sent to CCL by: Takumi Hori [thori3jp!=!mac.com] > Dear CCL users, > > I got a following error in terms of frequency > calculation in Gaussian03. > > > (Enter /opt/g03nscco64/g03/l716.exe) > > Dipole =-5.74843628D-01-5.82225009D-01 > 2.70383092D-01 > > Polarizability= 6.07153970D+02-3.92605031D+01 > 5.30253486D+02 > > -6.00698286D+01-1.82463985D+01 > 2.60811735D+02 > > Full mass-weighted force constant matrix: > > Low frequencies --- Infinity NaN NaN > NaN > > NaN NaN > > Low frequencies --- NaN NaN NaN > > Molecule is non-linear but NTrRo=0. > > Error termination via Lnk1e in > /opt/g03nscco64/g03/l716.exe at Fri > > Feb 16 13:04:48 2007. > > Job cpu time: 3 days 15 hours 28 minutes 16.0 > seconds. > > File lengths (MBytes): RWF= 4756 Int= 0 > D2E= 0 > > Chk= 21 Scr= 1 > > > > Could you please tell me possible reasons why > gaussian gave such an > error? > Could anyone tell me how to fix this problem? > > Any suggestions are appreciated. > > Thank you very much in advance for your advice. > > Best regards, > Takumi > > -- > > Dr. Takumi Hori > > Research & Development Laboratories > Nippon Steel Chemical Co., Lid. > 46-80 Nakabaru Sakinohama > Tobata-ku, Kitakyushu, Fukuoka 804-8503 > Japan > Tel: +81-93-884-1621 > Fax: +81-93-884-1923 > E-mail: horitk---nscc.co.jp > thori3jp---mac.com > http://www.nscc.co.jp/english/index.html > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange characters on the top line to the [] > sign. You can also > look up the X-Original-From: line in the mail > header.> > E-mail to administrators: CHEMISTRY-REQUEST[]ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > ____________________________________________________________________________________ Get your own web address. Have a HUGE year through Yahoo! Small Business. http://smallbusiness.yahoo.com/domains/?p=BESTDEAL