CCL:G: QST

 Sent to CCL by: "Shobe, David" [David.Shobe*_*sud-chemie.com]
 Igor's right, both product and reactant should be doublets.  The system
 C3H6NaO has an odd number of electrons.
 --David Shobe
 -----Original Message-----
 > From: owner-chemistry|,|ccl.net [mailto:owner-chemistry|,|ccl.net]
 Sent: Friday, August 17, 2007 11:00 AM
 To: Shobe, David
 Subject: CCL:G: QST
 Sent to CCL by: "Igor Filippov [Contr]" [igorf!A!helix.nih.gov]
 Looks like the angular momentum is not conserved in this reaction, are
 you sure you have your reactants/products set up correctly?
 Igor
 On Thu, 2007-08-16 at 22:34 +0530, Shrinwantu Pal paul _ jncasr.ac.in
 wrote:
 > Sent to CCL by: "Shrinwantu Pal" [paul-#-jncasr.ac.in]
 >
 > Dear CCLers,
 >
 > i am trying to find out the approximate structure of a transition
 state
 > for a particular structure.
 >
 > It so happens that as the reaction proceeds the central C goes from
 sp2 to
 > sp3/sp2 character.
 >
 > eg. like the conversion of acetone to a radical anions(ketyl) with the
 > additon of Na metal.
 >
 > i am using QST.
 > however the job gets terminated saying; the last line reads:
 >
 > "
 > Inconsistency:  ModMin=   2 Eigenvalue= 3.69885497D-04.
 >  Error termination via Lnk1e in /opt/g03/l103.exe at Thu Aug 16
 20:40:26
 > 2007.
 >
 > "
 >
 >
 > also the options included in the com file were:
 >
 > **********************************%chk=qst2.chk
 > %mem=25MW
 > %nproc=1
 > #T uhf/6-31G(d,p) opt=QST2 Test
 >
 >  Reactants
 >
 > 0 1
 > *
 > *
 > *                 acetone + Na(neutral)
 > *
 > *
 > *  etc.
 >
 >
 >  Products
 >
 > 0 3
 > *
 > *                  ketyl(.-) + (Na+)  ion pair
 >
 >
 > i truly would be indebted about any advice that i get.
 >
 >
 > Also,
 >
 > if a vary the distance of a Na atom from the central C while doing an
 UHF
 > calculation should i be able to observe a rehybridisation of the
 > originally sp2 carbon??
 >
 > how to locate the TS?
 >
 > opt(modredun) option gives me a minima.. not a TS
 >
 >
 > Shrinwantu Pal
 > TSU
 > JNCASR
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