From owner-chemistry@ccl.net Thu May 27 00:37:00 2010 From: "sina rastegar sina_rastegar1979*_*yahoo.com" To: CCL Subject: CCL:G: nbo analysis Message-Id: <-41997-100527003449-32010-IT5yU+aQlyxYptlx98PlNA=-=server.ccl.net> X-Original-From: "sina rastegar" Date: Thu, 27 May 2010 00:34:48 -0400 Sent to CCL by: "sina rastegar" [sina_rastegar1979,yahoo.com] In nbo analysis I have 9 warnings which shows 9 low occupancy in core orbiyals.after which inversion of nbo labels with bd occurs. WARNING: 1 low occupancy (<0.9990e) core orbital found on B 7 1 low occupancy (<0.9990e) core orbital found on B 8 1 low occupancy (<0.9990e) core orbital found on B10 1 low occupancy (<0.9990e) core orbital found on B12 1 low occupancy (<0.9990e) core orbital found on B16 1 low occupancy (<0.9990e) core orbital found on B17 1 low occupancy (<0.9990e) core orbital found on B19 1 low occupancy (<0.9990e) core orbital found on B20 1 low occupancy (<0.9990e) core orbital found on Na21 --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 432 has been relabelled BD NBO 442 has been relabelled BD NBO 450 has been relabelled BD Unable to label the NBOs properly: 64 unstarred orbitals 61 occupied orbitals Error Error termination via Lnk1e in /root/g03/l607.exe at Thu May 27 14:41:42 2010. Job cpu time: 0 days 1 hours 19 minutes 32.4 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 23 Scr= 1 I would appreciate your suggestions. Also I use GenNBO.5 and I could not find free NBOview or any free orbital viewer software.could anybody introduce a software or a link for free download? with my best regards to ccl.net & all subscribers.