CCL: Strange NBO DEL Calculation Results

[Sergio Emanuel Galembeck <segalemb##usp.br>]

 Sent to CCL by: Sergio Emanuel Galembeck [segalemb]*[usp.br]
 Hello,
   It's a good question: how does NBO choose a resonance structure? I suggest
 that we can ask Professor Weinhold. He is a kind person and always gives
 helpfull sugestions.
                   Best regards,
                              Sergio Galembeck
 Citando "Hemant Srivastava hemantkrsri,,gmail.com"
 <owner-chemistry+/-ccl.net>:
>  Sent to CCL by: "Hemant Srivastava" [hemantkrsri*o*gmail.com]
>  Dear Friends,
>  I am doing NBO Del calculations, the input file is as follows
>  -----------------------------------------------------------------------------------------------------------
>  %chk=c_cyc_6_reac_res1.chk
>  %mem=120MW
>  # HF/6-31g* scrf=(solvent=water,read,pcm)  pop=(full,nbodel)
>  choose resonance structure-1
>  0 1
>   X	Y	Z
>  Radii=UAHF
>  $NBO NBO $END
>  $Choose
>  LONE
>  a 1
>  b 2
>  end
>  BOND S 1 2
>       	S 3 5
>  end
>  $END
>  $del nostar
>  $End
>  ---------------------------------------------------------------------------------------------------------------------
>  I have made four different resonance structure of the same molecule
>  and calculated deletion energies. Surprisingly I am getting the NBO
>  default resonance structure higher in deletion energy than two of the
>  structures I choose. Does anyone know if it make sense. Following is
>  the energy of deletions of all four resonance structures.
>  Resonance Structure-1	Energy of deletion : 	-1509.149678811
>  Resonance Structure-2	Energy of deletion :	-1509.102611727
>  Resonance Structure-3	Energy of deletion : 	-1509.131159010
> Resonance Structure-4	Energy of deletion : 	-1509.117304249 (Default
>   Structure)
>  Thanks in advance
>  Hemant Srivastava
>  The Hebrew University of Jerusalem
>  =======================================================================
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