Hi people
I am very disappointed as I was about to get my optimized geometry after 5 days, but suddenly my @#@# computer decided to reboot.
How can I restart my job?
1- This is the %Section:
%chk=C:\Users\NitroPc\Desktop\GaussJobs\EC0158\Chem3d\Optimized\TD-DFT\6_31Gdp\ECI58B_input.chk
%mem=1600MB
2- Route Section:
# opt td=(nstates=3,root=1) rb3lyp/6-31+g(d,p) scrf (iefpcm,solvent=ethanol) maxdisk=2GB geom=connectivity scf=noincfock
Could you write my down the words that I should write in the % or Route sections??
What file should I open in the GaussView?, the original input file?
Normally, it should be sufficient to add "=restart" after "opt" in your route section, i.e. your input file should look like this:
%chk=C:\Users\NitroPc\Desktop\GaussJobs\EC0158\Chem3d\Optimized\TD-DFT\6_31Gdp\ECI58B_input.chk
# opt=restart td=(nstates=3,root=1) rb3lyp/6-31+g(d,p) scrf (iefpcm,solvent=ethanol) maxdisk=2GB geom=connectivity scf=noincfock
Thank you, how do I know it worked?. I found this interesting line:
Restoring state from the checkpoint file "C:\Users\NitroPc\Desktop\Gauss Jobs\EC
0158\Chem3d\Optimized\TD-DFT\6_31Gdp\ECI58B_input.chk".
ONIOM results not found on unit 2.
Is that ok?
Thanks again
-------------------------------------------------------------------------------------------
%chk=C:\Users\NitroPc\Desktop\Gauss Jobs\EC0158\Chem3d\Optimized\TD-DFT\6_31Gdp\
ECI58B_input.chk
%mem=1600MB
%nprocshared=4
Will use up to 4 processors via shared memory.
----------------------------------------------------------------------
# opt=restart td=(nstates=3,root=1) rb3lyp/6-31+g(d,p) scrf=(iefpcm,so
lvent=ethanol) maxdisk=2GB geom=connectivity scf=noincfock
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,35=1/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=1,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,116=1/1,2,8,3;
4/5=5,16=3,69=1/1;
5/5=100002,38=5,53=4/2;
8/6=1,10=2,107=1,108=3/1;
9/8=1,15=2,41=3,42=1,49=4,70=2/14;
10/5=4/2;
7/12=6,13=5,14=1/1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Restoring state from the checkpoint file "C:\Users\NitroPc\Desktop\Gauss Jobs\EC
0158\Chem3d\Optimized\TD-DFT\6_31Gdp\ECI58B_input.chk".
ONIOM results not found on unit 2.
Title: [No Title]
Route: # opt td=(nstates=3,root=1) rb3lyp/6-31+g(d,p) scrf=(iefpcm,solvent=etha
nol) maxdisk=2GB geom=connectivity scf=noincfock
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000192812 RMS 0.000031703
Search for a local minimum.
Step number 17 out of a maximum of 605
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
"Thank you, how do I know it worked?"
Simple: If the calculation runs again and finishes gracefully (i.e. no error message at the end of the output file), it worked.
Regarding that ONIOM message: interesting. I can't remember ever having seen this. But since you aren't using ONIOM (as far as I can see from the part of the output you posted), I'd think you can just ignore this as long as the calculation runs without errors.
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