From chemistry-request@ccl.net Tue Mar 1 14:52:43 2005 Received: from pc15580.chemie.uni-marburg.de (pc15580.Chemie.Uni-Marburg.DE [137.248.152.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j21Jqg4x004369 for ; Tue, 1 Mar 2005 14:52:42 -0500 Received: from localhost (localhost [127.0.0.1]) by pc15580.chemie.uni-marburg.de (Postfix) with ESMTP id B0E0971F7C for ; Tue, 1 Mar 2005 18:50:29 +0100 (CET) Received: from unknown by localhost (amavisd-new, unix socket) id client-XXw71FKZ for ; Tue, 1 Mar 2005 18:50:27 +0100 (CET) Received: by pc15580.chemie.uni-marburg.de (Postfix, from userid 569) id 6F78F1B91D; Tue, 1 Mar 2005 18:50:27 +0100 (CET) Received: from localhost (localhost [127.0.0.1]) by pc15580.chemie.uni-marburg.de (Postfix) with ESMTP id 6C070B346 for ; Tue, 1 Mar 2005 18:50:27 +0100 (CET) Date: Tue, 1 Mar 2005 18:50:27 +0100 (CET) From: "Victor M. Rayon Rico" To: chemistry %x% ccl.net Subject: hindrotor option in g03 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-new-pc15580 at chemie.uni-marburg.de X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CClers, This question has been postet already in this list but i could not find an answer in the archives (sorry if indeed the answer was there!) I am trying to do a frequency calculation with the option Hindrot in a five-member ring system but the job ends with the (known) error message: Hindered Internal Rotation Analysis Internal coordinate list checked Check for planar centers Check reduced barrier height. Cut-off : V/RT = 33.7561 Check for ring deformation Number of internal rotation degrees of freedom = 0 NNew= 33 NTest= 0 NB= 5 IFrz= 0 IBar= 0 ICyc= 0 Problem with the number of degrees of freedom Is it possible to overcome this problem somehow? Thank you in advance, Victor Rayon -- Victor M Rayon Rico Dpto de Quimica Fisica y Quimica Inorganica Facultad de Ciencias Universidad de Valladolid 47005 Valladolid (Spain)