Subject: Bond order in gaussian

From: dxl*at*mail.ustc.edu.cn
Date: Wed, 5 Nov 2003 10:21:43 +0800

Dear All

I am try to do a bond order analysis with G98.
	Here is my test with O2 molecule.  

#B3LYP/6-31G opt pop=(NBO,Bonding)

HF

0 3
O   0.00 0.00 0.000000
O   0.00 0.00 1.200000

The last lines of the output file is below, and I don't think it is right.
How can I read the table correctly?	And what the LP,RY* stand for?

    Thank you very much for your help!!!!!!!!!!!!!!!!!	
		
 Natural Bond Orbitals (Summary):

                                                     Principal Delocalizations
           NBO              Occupancy    Energy      (geminal,vicinal,remote)
 ===============================================================================
	 Molecular unit  1  (O2)
   1. BD ( 1) O 1- O 2       1.00000    -1.03224
   2. BD ( 2) O 1- O 2       1.00000    -0.45369
   3. BD ( 3) O 1- O 2       1.00000    -0.45369
   4. CR ( 1) O 1            0.99997   -19.14436    12(v)
   5. CR ( 1) O 2            0.99997   -19.14436    8(v)
   6. LP ( 1) O 1            0.99984    -0.87950    12(v)
   7. LP ( 1) O 2            0.99984    -0.87950    8(v)
   8. RY*( 1) O 1            0.00019     0.95747
   9. RY*( 2) O 1            0.00000     0.88719
  10. RY*( 3) O 1            0.00000     0.88719
  11. RY*( 4) O 1            0.00000     1.07773
  12. RY*( 1) O 2            0.00019     0.95747
  13. RY*( 2) O 2            0.00000     0.88719
  14. RY*( 3) O 2            0.00000     0.88719
  15. RY*( 4) O 2            0.00000     1.07773
  16. BD*( 1) O 1- O 2       0.00000     0.26370
  17. BD*( 2) O 1- O 2       0.00000    -0.13403
  18. BD*( 3) O 1- O 2       0.00000    -0.13403
       -------------------------------
              Total Lewis    6.99962  ( 99.9946)
        Valence non-Lewis    0.00000  (  0.0000)
        Rydberg non-Lewis    0.00038  (  0.0054)
       -------------------------------
            Total unit  1    7.00000  (100.0000)
           Charge unit  1    1.00000

Ding Xunlei
2003-11-05
______________________________________________
Ding Xunlei, Ph.D. Candidate
Open Laboratory of Bond Selective Chemistry
University of Science & Technology of China
Hefei, Anhui 230026, P.R.China
Tel.: 0086-551-3603418
Fax.: 0086-551-3602969
E-mail: dxl*at*mail.ustc.edu.cn
Http://www.bsc.ustc.edu.cn/~dxl

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