Subject: help_on_NBO

From: <[email-masked]>
Date: Fri, 7 Oct 94 09:44:00 +0200

Hello,

  I am trying to do NBO (Natural Bond Orbital) analysis within 
Gaussian92. I used resonance keyword to allow strongly delocalized NBO set.
In the middle of calculations following warning appear:

    Population inversion found on atom C1
    Population inversion found on atom C2
    Population inversion found on atom H
    Population inversion found on atom Cl
    Population inversion found on atom O

I am not sure I understand what happend hier. Can somebody 
give me some hints or comments on that?
Thank you for your help in advance

    Sanja

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   Sanja Sekusak                                                      
   Rudjer Boskovic Institute           Phone:  (385-41) 46 10 89      
   P.O.B. 1016                         Fax:    (385-41) 27 26 48
   Zagreb, Croatia                     E-mail: [email-masked]

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