From owner-chemistry@ccl.net Sat Feb 13 01:21:00 2021 From: "Mahmoud Ladadweh nkjmo59- -gmail.com" To: CCL Subject: CCL:G: NBO orbitals of benzene in gaussview Message-Id: <-54278-210213011708-16962-uUTIwfHHz+mWAaeW8BGycg(0)server.ccl.net> X-Original-From: "Mahmoud Ladadweh" Date: Sat, 13 Feb 2021 01:17:06 -0500 Sent to CCL by: "Mahmoud Ladadweh" [nkjmo59*gmail.com] Dear CCL subscribers, I am not familiar with NBO analysis and I would like to produce molecular orbitals for benzene using NBO analysis in Gaussian. I was surprised that the NBO program produces rather strange molecular orbitals, which are counterintuitive based on my knowledge from molecular orbital theory. I include the heading of my input to gaussian for your reference, maybe I am missing some important keywords. Any help in this matter would be appreciated. Regards %mem=4gb %nproc=4 %chk=benzene.chk #P B3LYP/6-311+G(d,P) pop=savemixed benzene NBO 0 1 C1 0.0000 1.3952 0.0000 C2 1.2083 0.6976 0.0000 C3 1.2083 -0.6976 0.0000 C4 0.0000 -1.3952 0.0000 C5 -1.2083 -0.6976 0.0000 C6 -1.2083 0.6976 0.0000 H7 0.0000 2.4824 0.0000 H8 2.1498 1.2412 0.0000 H9 2.1498 -1.2412 0.0000 H10 0.0000 -2.4824 0.0000 H11 -2.1498 -1.2412 0.0000 H12 -2.1498 1.2412 0.0000