CCL:G: Gaussian problems



 Sent to CCL by: Jozsef Csontos [jozsefcsontos+*+creighton.edu]
 Hi,
 in the first case, the first 1 means charge and the second one means
 multiplicity, so your conformations are charged?
 If not, that's the problem.
 On Wed, 2006-04-26 at 11:26 -0400, Melanie Trusselle mt237(!)bath.ac.uk
 wrote:
 > Sent to CCL by: "Melanie  Trusselle" [mt237]|[bath.ac.uk]
 > Dear All,
 > I am a new user of Gaussian and have encountered two problems that I have
 been unable to resolve. The first problem is the calculation of the energy
 barrier between two conformers. I am using QST2 for this and my input is below.
 >
 > %chk=QST2.chk
 > %mem=500MB
 > %nproc=1
 >  pm3 Opt=QST2
 >
 > find barrier for chair-boat interconversion
 > 1 1
 > zmatrix of first structure
 >
 > 1 1
 > zmatrix of second structure
 >
 > This input gives the error message shown below:
 >
 >  Symbolic Z-matrix:
 >  End of file in GetChg.
 >  Error termination via Lnk1e in /usr/local/g03/l101.exe at Tue Apr 25
 14:53:45 2006.
 >  Job cpu time:  0 days  0 hours  0 minutes  2.1 seconds.
 >  File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      1
 Scr=      1
 >
 > I believe it relates to a lack of memory so I have tried changing %mem and
 have specifed extra memory when submitting the job but this has not solved the
 problem. I an aware that this question has been asked previously, and appologies
 for asking it again but there is no answer available.
 >
 > I am also interested in obtaining the J coupling constants for a molecule.
 I have used the following commands:
 >
 >  nmr=SpinSpin b3lyp/6-31g(d) geom=connectivity
 >
 > An section of the output is:
 >
 > Total nuclear spin-spin coupling J (Hz):
 >                 1             2             3             4             5
 >       1  0.000000D+00
 >       2  0.482568D+02  0.000000D+00
 >       3  0.581831D+02  0.557526D+01  0.000000D+00
 >       4  0.167946D+03 -0.143914D+00 -0.160153D+01  0.000000D+00
 >       5  0.107532D+01  0.576884D+02 -0.428170D+00  0.621590D+01
 0.000000D+00
 >
 >
 > This is different from what I was expecting and I do not know how to relate
 it to my NMR specra or even if I have given the correct input.
 > If anyone can advise me on these matters I would be most grateful.
 > Thank you in advance.
 >
 > Melanie Trusselle
 > mt237#,#bath.ac.uk
 > University of Bath, UK>
 >
 >
 --
 Jozsef Csontos, Ph.D.
 Department of Biomedical Sciences
 Creighton University,
 Omaha, NE