From jkl /at\ccl.net Tue Nov 4 21:33:51 2003 -0500 Return-Path: Message-Id: <200311050220.KAA14732*at*mx1.ustc.edu.cn> Date: Wed, 5 Nov 2003 10:21:43 +0800 From: dxl*at*mail.ustc.edu.cn Reply-To: dxl*at*mail.ustc.edu.cn To: chemistry*at*ccl.net Subject: Bond order in gaussian 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 = = = = = = = = = = = = = = = = = = = =