From owner-chemistry@ccl.net Mon Dec 6 12:47:00 2010 From: "Roy Jensen JensenRH..MacEwan.ca" To: CCL Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine... Message-Id: <-43287-101206122740-6915-22G/Rq5f0xbq5PJ/13cigw#,#server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 06 Dec 2010 10:27:51 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [JensenRH\a/MacEwan.ca] Small error on my part...I incorrectly read the input orientation as -0.92 and 1.78 Å (totaling 2.70 Å). In fact, the conversion to standard orientation is correct -- but the bond length is actually converging to 0.86 Å -- a tad small for I2! ************************** (Enter /global/scratch/software/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.919904 2 53 0 0.000000 0.000000 1.780096 --------------------------------------------------------------------- Stoichiometry I2 Framework group D*H[C*(I.I)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.430096 2 53 0 0.000000 0.000000 -0.430096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.7645060 10.7645060 Leave Link 202 at Sun Dec 5 10:09:11 2010, MaxMem= 33554432 cpu: 0.0 ************************** Thanks, Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan University Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915