CCL:G: End of a frequency job

 Sent to CCL by: "Close, David M." [CLOSED,,mail.etsu.edu]
 Orlin:
   This is not right.  The calculation found the input geometries in the
 geom=checkfile.  But did it find the right checkfile?  Check the
 geometry and make sure the energy at the end of the first scf cycle in
 the frequency agrees with the energy in the original optimization
 calculation.  Also to speed up the scf calculation in the frequency job,
 you should use guess=read.  Also, we don't have your input file for the
 optimization calculation.  Is everything the same in both calculations?
   Regards, Dave Close.
 -----Original Message-----
 > From: owner-chemistry a ccl.net [mailto:owner-chemistry a
 ccl.net]
 Sent: Monday, August 25, 2008 5:26 AM
 To: Close, David M.
 Subject: CCL:G: End of a frequency job
 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
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