From chemistry-request \\at// ccl.net Wed Nov 5 15:24:23 2003 Received: from smtpgw.sud-chemieinc.com ([208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA5KNpVc012061 for ; Wed, 5 Nov 2003 15:23:52 -0500 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 75E9C47F9D; Wed, 5 Nov 2003 15:21:20 -0500 (EST) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 62E1147F90; Wed, 5 Nov 2003 15:21:20 -0500 (EST) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.5329); Wed, 5 Nov 2003 15:23:50 -0500 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Subject: RE: Bond order in gaussian Date: Wed, 5 Nov 2003 15:23:48 -0500 Message-ID: <9DD56492790889439F731F5BD6DACA0047FC39^at^srvkyem1.unitedcatalysts.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Bond order in gaussian Thread-Index: AcOjUhPm4ZN7wRGSTKeSMHfcWDfXwwAhnNoA From: "Shobe, David" To: Cc: "CCL computational chemistry list (E-mail)" X-OriginalArrivalTime: 05 Nov 2003 20:23:50.0016 (UTC) FILETIME=[B9198000:01C3A3DA] X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id hA5KONVc012079 Ding, I think I figured this out: BD means a bonding orbital CR means a core orbital LP means a lone pair orbital RY* means a Rydberg orbital BD* means an antibonding orbital Important question: are there TWO of these tables? If so, one is for the alpha electrons and one is for the beta electrons. If the table you show is for the beta electrons only, the sum of 7 is correct. CCLers, am I right? --David Shobe -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request^at^ccl.net]On Behalf Of dxl^at^mail.ustc.edu.cn Sent: Tuesday, November 04, 2003 9:22 PM To: chemistry^at^ccl.net Subject: CCL: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 = = = = = = = = = = = = = = = = = = = = -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY^at^ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST^at^ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jkl^at^ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+