CCL:G: help:gussian 03:Error termination via Lnk1e in /nepdisk11/g03/l301.exe



 Sent to CCL by: "Igor Filippov [Contr]" [igorf.:.helix.nih.gov]
 To have an odd number of electrons combining to give zero total spin is
 somewhat problematic. Have you considered setting a multiplicity of 2?
 Or, alternatively,  are you sure that you want to have a charge of +1
 and not 0?
 Igor
 On Fri, 2007-09-14 at 15:36 -0400, pragya chohan
 pragyachohan/ahotmail.com wrote:
 > Sent to CCL by: "pragya  chohan" [pragyachohan---hotmail.com]
 > hi
 > i m new to computational biology.i m doing a simulation in gaussian 03 of
 popc.
 > i m getting this error:
 >  Standard basis: 6-31G(d) (6D, 7F)
 >  The combination of multiplicity 1 and   419 electrons is impossible.
 >  Error termination via Lnk1e in /nepdisk11/g03/l301.exe
 > pls help asap.
 > my .com file is:
 >
 > %chk=Gaussian
 >  B3LYP/6-31G* fopt
 >
 > POPC
 >
 > 1 1
 > C   -0.2510    3.2520    3.3350
 > O    0.3620    3.9930    2.5940
 > C   -0.1840    1.7630    3.2650
 > C    1.2750    1.3160    3.6060
 > C    1.4260   -0.2330    3.8530
 > C    1.1380   -1.0510    2.6150
 > C    1.4880   -2.5000    2.8060
 > C    0.8760   -3.4140    1.7060
 > C    0.8990   -4.8580    2.0770
 > C    0.1320   -5.6290    0.9810
 > C   -0.1290   -7.1000    1.5280
 > C    1.1270   -7.8660    1.9340
 > C    0.7830   -9.3600    2.1530
 > :
 > H   -5.2550   -14.8970    5.3250
 > <2 lines blank--
 Igor Filippov [Contr] <igorf,,helix.nih.gov>