From owner-chemistry@ccl.net Fri Mar  9 11:47:00 2007
From: "Aggelos Avramopoulos aggavramop{=}yahoo.gr" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: NBO and GAUSSIAN
Message-Id: <-33771-070309114604-31995-Udbot1UbJ9GJBN9h/1Aj1g-,-server.ccl.net>
X-Original-From: Aggelos Avramopoulos <aggavramop[*]yahoo.gr>
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Date: Fri, 9 Mar 2007 16:45:37 +0000 (GMT)
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Sent to CCL by: Aggelos Avramopoulos [aggavramop ~~ yahoo.gr]
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Dear CCLs
   
  I made a calculation of the natural population analysis of a system
  by using the NBO program employed in GAUSSIAN 98. However,
  in the output file, just before the printing of the Summary of the Pop.
  analysis the following warning was appeared:
   
  WARNING: Population inversion found on atom Xe 1
           Population inversion found on atom  H 2
           Population inversion found on atom  C 3
           Population inversion found on atom  C 4
           Population inversion found on atom Xe 5
           Population inversion found on atom  C 6
           Population inversion found on atom  C 7
           Population inversion found on atom Xe 8
           Population inversion found on atom  H 9

                                       Natural Population
               Natural   -----------------------------------------------
    Atom No    Charge        Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
     Xe  1    0.78167     45.99924     7.15753    0.06157    53.21833
      H  2   -0.09591      0.00000     1.08564    0.01027     1.09591
      C  3   -0.58778      1.99822     4.53350    0.05606     6.58778
      C  4   -0.59076      1.99809     4.54330    0.04937     6.59076
     Xe  5    0.98590     45.99876     6.93525    0.08009    53.01410
      C  6   -0.59075      1.99809     4.54327    0.04938     6.59075
      C  7   -0.58794      1.99822     4.53365    0.05606     6.58794
     Xe  8    0.78167     45.99924     7.15749    0.06160    53.21833
      H  9   -0.09610      0.00000     1.08583    0.01027     1.09610
 =======================================================================
   * Total *  0.00000    145.98988    41.57546    0.43466   188.00000

  Is there anyone who knows how to interpret this warning? 
   
  Thanks in advance for every comment
   
  Aggelos Avramopoulos

 		
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<div>Dear CCLs</div>  <div>&nbsp;</div>  <div>I made a calculation of the natural population analysis of a system</div>  <div>by using the NBO&nbsp;program employed&nbsp;in GAUSSIAN 98. However,</div>  <div>in the output file, just before&nbsp;the printing of the Summary of the Pop.</div>  <div>analysis the following warning was appeared:</div>  <div>&nbsp;</div>  <div>WARNING: Population inversion found on atom Xe 1<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom&nbsp; H 2<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom&nbsp; C 3<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom&nbsp; C 4<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom Xe 5<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom&nbsp; C
 6<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom&nbsp; C 7<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom Xe 8<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population inversion found on atom&nbsp; H 9<BR></div>  <div>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Natural Population<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Natural&nbsp;&nbsp; -----------------------------------------------<BR>&nbsp;&nbsp;&nbsp; Atom No&nbsp;&nbsp;&nbsp; Charge&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Core&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Valence&nbsp;&nbsp;&nbsp; Rydberg&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Total<BR>&nbsp;-----------------------------------------------------------------------<BR>&nbsp;&nbsp;&nbsp;&nbsp; Xe&nbsp; 1&nbsp;&nbsp;&nbsp; 0.78167&nbsp;&nbsp;&nbsp;&nbsp; 45.99924&nbsp;&nbsp;&nbsp;&nbsp; 7.15753&nbsp;&nbsp;&nbsp; 0.06157&nbsp;&nbsp;&nbsp; 53.21833<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; H&nbsp; 2&nbsp;&nbsp; -0.09591&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 1.08564&nbsp;&nbsp;&nbsp; 0.01027&nbsp;&nbsp;&nbsp;&nbsp; 1.09591<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp; 3&nbsp;&nbsp; -0.58778&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.99822&nbsp;&nbsp;&nbsp;&nbsp; 4.53350&nbsp;&nbsp;&nbsp; 0.05606&nbsp;&nbsp;&nbsp;&nbsp; 6.58778<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp; 4&nbsp;&nbsp; -0.59076&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.99809&nbsp;&nbsp;&nbsp;&nbsp; 4.54330&nbsp;&nbsp;&nbsp; 0.04937&nbsp;&nbsp;&nbsp;&nbsp; 6.59076<BR>&nbsp;&nbsp;&nbsp;&nbsp; Xe&nbsp; 5&nbsp;&nbsp;&nbsp; 0.98590&nbsp;&nbsp;&nbsp;&nbsp; 45.99876&nbsp;&nbsp;&nbsp;&nbsp;
 6.93525&nbsp;&nbsp;&nbsp; 0.08009&nbsp;&nbsp;&nbsp; 53.01410<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp; 6&nbsp;&nbsp; -0.59075&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.99809&nbsp;&nbsp;&nbsp;&nbsp; 4.54327&nbsp;&nbsp;&nbsp; 0.04938&nbsp;&nbsp;&nbsp;&nbsp; 6.59075<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp; 7&nbsp;&nbsp; -0.58794&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.99822&nbsp;&nbsp;&nbsp;&nbsp; 4.53365&nbsp;&nbsp;&nbsp; 0.05606&nbsp;&nbsp;&nbsp;&nbsp; 6.58794<BR>&nbsp;&nbsp;&nbsp;&nbsp; Xe&nbsp; 8&nbsp;&nbsp;&nbsp; 0.78167&nbsp;&nbsp;&nbsp;&nbsp; 45.99924&nbsp;&nbsp;&nbsp;&nbsp; 7.15749&nbsp;&nbsp;&nbsp; 0.06160&nbsp;&nbsp;&nbsp; 53.21833<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; H&nbsp; 9&nbsp;&nbsp; -0.09610&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 1.08583&nbsp;&nbsp;&nbsp; 0.01027&nbsp;&nbsp;&nbsp;&nbsp; 1.09610<BR>&nbsp;=======================================================================<BR>&nbsp;&nbsp; * Total *&nbsp; 0.00000&nbsp;&nbsp;&nbsp;
 145.98988&nbsp;&nbsp;&nbsp; 41.57546&nbsp;&nbsp;&nbsp; 0.43466&nbsp;&nbsp; 188.00000<BR></div>  <div>Is there anyone who knows how to interpret this warning? </div>  <div>&nbsp;</div>  <div>Thanks in advance for every comment</div>  <div>&nbsp;</div>  <div>Aggelos Avramopoulos</div><p>&#32;
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