MP2 NMR Error
Dear CCLers,
I have performed the calculation on 13C NMR chemical shift for
some compounds using Gaussian 98. But I have encountered the
error. Embarrassingly I can't calculate the chemical shift
of reference, TMS.
The output says:
Estimated scratch disk usage= 65012376 words.
Actual scratch disk usage= 64828629 words.
(rs|ai) integrals will be sorted in core.
Actual scratch disk usage= 64828629 words.
(rs|ai) integrals will be sorted in core.
ANorm= 0.1103718560D+01
E2 = -0.6404363466D+00 EUMP2 = -0.44804187799569D+03
Differentiating once with respect to magnetic field using GIAOs.
Differentiating once with respect to nuclear magnetic moment.
iStart.ne.1 in Gobb11.
Error termination via Lnk1e in /home/g98/l1002.exe.
Job cpu time: 0 days 0 hours 10 minutes 39.1 seconds.
File lengths (MBytes): RWF= 541 Int= 0 D2E= 0 Chk= 8 Scr= 1
The following is the input.
%chk=TMSna
%mem=400MB
%rwf=a,255MW,b,255MW,c,255MW,d,255MW,e,255MW
#T MP2=Direct/6-31G* NMR SCF=Tight
Geom=Check Guess=Read Test
13C NMR Ref.
0 1
I don't know why the job is terminated abnormally, but it seems that this error
is not due to the system resouces. What means iStart.ne.1?
Would you please give me a tip of advice?
sincerely yours,
Nursekim
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