From owner-chemistry@ccl.net Mon Aug 25 07:52:01 2008
From: "Orlin Blajiev Orlin.Blajiev]|[vub.ac.be" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: End of a frequency job
Message-Id: <-37611-080825060009-7282-rjiNxuItwFaQHg4vf19zBA*server.ccl.net>
X-Original-From: Orlin Blajiev <Orlin.Blajiev-*-vub.ac.be>
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Date: Mon, 25 Aug 2008 11:25:44 +0200
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Sent to CCL by: Orlin Blajiev [Orlin.Blajiev++vub.ac.be]
Hi everybody,

I ave a question about the Gaussian output. After the freq job was 
written to the output the following appears just before the end:
================
         Item               Value     Threshold  Converged?
 Maximum Force            0.011836     0.000450     NO
 RMS     Force            0.003572     0.000300     NO
 Maximum Displacement     0.195621     0.001800     NO
 RMS     Displacement     0.037814     0.001200     NO
 Predicted change in Energy=-2.775552D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


 Test job not archived.
 1\1\GINC-HYDRA18\Freq\UB3LYP\Gen\C2H2Ag12N3S2(2)\BLAJIEV\25-Aug-2008\0
 \\# freq ub3lyp/Gen pop=full geom=checkpoint gfprint # scf=(cdiis MaxC
 onventionalCycles=1000 maxcycle=1000) nosymm iop(7/33=1) # charge=chec
 kpoint Pseudo=cards\\0amtd\\0,2\Ag,-2.845453,2.096181,-0.064019\Ag,-0.
 76016,2.494365,2.185292\Ag,-3.413304,-0.025746,
==================================

Why it is trying the optimization step again if the optimization was 
succefuly completed already?

Best regards,
Orlin

-- 
Orlin Blajiev
Department Materials and Chemistry(MACH)/Research Group META
Vrije Universiteit Brussel
Pleinlaan 2 - B 1050 Brussels - Belgium

tel:	32 2 6293538 (secr. 3255)
fax:	32 2 6293200

mail:	blajiev+/-vub.ac.be

http://www.vub.ac.be/META