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On February 25, 2011 at 1:14 AM Txema Mercero <jm.mercero@ehu.es> wrote:<br />
<br />
> >  # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT<br />
><br />
> Could be related to the ^M ^M characters? This sometimes happens when<br />
> you transfer files form windows to linux.<br />
> You may try "dos2unix"<br />
><br />
> On Thu, Feb 24, 2011 at 8:07 PM, Sergio Manzetti<br />
> <sergio.manzetti@vestforsk.no> wrote:<br />
> > No. It contains a charged Gandolinium ion in the middle of a buckyball.<br />
> ><br />
> ><br />
> ><br />
> > On Fri, Feb 25, 2011 at 2:59 AM, TJ Mustard <mustardt@onid.orst.edu> wrote:<br />
> >><br />
> >> On February 24, 2011 at 10:29 AM Sergio Manzetti<br />
> >> <sergio.manzetti@vestforsk.no> wrote:<br />
> >><br />
> >> Hello, I am getting an unknown error message in the submission of the G03<br />
> >> file:<br />
> >><br />
> >>   QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.<br />
> >>  # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT<br />
> >>                      '<br />
> >>  Last state="GCL"<br />
> >>  TCursr=  909 LCursr=   20<br />
> >>  Error termination via Lnk1e in Gaussian64/g03/l1.exe at Thu Feb 24<br />
> >> 19:26:31 2011.<br />
> >>  Job cpu time:  0 days  0 hours  0 minutes  0.1 seconds.<br />
> >>  File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      1<br />
> >> Scr=      1<br />
> >><br />
> >><br />
> >> The submission file is prepared in Argus Lab and looks as follows:<br />
> >><br />
> >> %chk=BuckyBall.chk<br />
> >> # HF/6-31G Opt Freq<br />
> >><br />
> >> ArgusLab-generated input file for BuckyBall<br />
> >><br />
> >>  0  3<br />
> >>
</div>
<p style="margin: 0px;">You don't have a charge though. You have 0 charge and a triplet.</p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;">TJ Mustard</p>
<div style="margin: 5px 0px 5px 0px;">
> >> You have a no charge triplet? Is this a carbene?<br />
> >><br />
> >><br />
> >><br />
> >> TJ Mustard<br />
> >><br />
> >> C    -0.677394    -0.928398    -3.166238 C    0.672998    -0.928446<br />
> >> -3.166308<br />
> >> C    1.090287    0.355662    -3.166349<br />
> >> C    -0.002252    1.149252    -3.166236<br />
> >> C    -1.094761    0.355692    -3.166308<br />
> >> C    -2.207300    0.717126    -2.443529<br />
> >> C    -1.364869    -1.874482    -2.443334<br />
> >> C    1.360544    -1.874612    -2.443455<br />
> >> C    2.202769    0.717064    -2.443539<br />
> >> C    -0.002273    2.318671    -2.443310<br />
> >> C    2.453119    -1.519766    -1.733636<br />
> >> C    2.878066    -0.212169    -1.733664<br />
> >> C    2.202696    1.865587    -1.733573<br />
> >> C    1.090185    2.673574    -1.733478<br />
> >> C    -1.094750    2.673602    -1.733477<br />
> >> C    -2.207294    1.865663    -1.733587<br />
> >> C    -2.882593    -0.212075    -1.733651<br />
> >> C    -2.457472    -1.519622    -1.733552<br />
> >> C    -0.689644    -2.803573    -1.733436<br />
> >> C    0.685341    -2.803673    -1.733490<br />
> >> C    -1.364814    -3.022879    -0.584899<br />
> >> C    -2.457440    -2.229447    -0.584919<br />
> >> C    1.360538    -3.023080    -0.584938<br />
> >> C    2.453142    -2.229641    -0.584965<br />
> >> C    3.295442    0.362133    -0.584991<br />
> >> C    2.877991    1.646286    -0.584972<br />
> >> C    0.672881    3.247762    -0.584900<br />
> >> C    -0.677441    3.247772    -0.584900<br />
> >> C    -2.882669    1.646412    -0.584987<br />
> >> C    -3.300125    0.362235    -0.584997<br />
> >> C    -0.677324    -3.246244    0.584596<br />
> >> C    0.673012    -3.246356    0.584600<br />
> >> C    2.878165    -1.644929    0.584675<br />
> >> C    3.295525    -0.360730    0.584685<br />
> >> C    2.453028    2.231040    0.584637<br />
> >> C    1.360422    3.024522    0.584617<br />
> >> C    -2.457644    2.231133    0.584645<br />
> >> C    -1.364978    3.024550    0.584620<br />
> >> C    -2.882566    -1.644798    0.584681<br />
> >> C    -3.300136    -0.360638    0.584699<br />
> >> C    1.090333    -2.672223    1.733208<br />
> >> C    2.202882    -1.864245    1.733311<br />
> >> C    -2.207252    -1.864123    1.733266<br />
> >> C    -1.094677    -2.672115    1.733166<br />
> >> C    -2.882710    0.213674    1.733376<br />
> >> C    -2.457667    1.521287    1.733309<br />
> >> C    -0.689778    2.805232    1.733169<br />
> >> C    0.685256    2.805226    1.733176<br />
> >> C    2.878158    0.213598    1.733360<br />
> >> C    2.453109    1.521217    1.733301<br />
> >> C    -0.002190    -2.317221    2.442969<br />
> >> C    -2.207307    -0.715570    2.443173<br />
> >> C    -1.364994    1.876105    2.443040<br />
> >> C    1.360490    1.876086    2.443059<br />
> >> C    2.202875    -0.715646    2.443217<br />
> >> C    -0.677428    0.929925    3.165780<br />
> >> C    0.672958    0.929915    3.165806<br />
> >> C    1.090307    -0.354191    3.165883<br />
> >> C    -0.002209    -1.147744    3.165767<br />
> >> C    -1.094738    -0.354156    3.165831<br />
> >> Gd    -0.004870    0.001706    -0.000166<br />
> >><br />
> >> --Link1--<br />
> >> %chk=BuckyBall.chk<br />
> >> # HF/6-31G Opt Freq    Cube=(orbitals)<br />
> >>  Geom=AllCheck Guess=(Read,Only)<br />
> >><br />
> >> BuckyBall_orbitals.cub<br />
> >>   212   213<br />
> >><br />
> >> --Link1--<br />
> >> %chk=BuckyBall.chk<br />
> >> # HF/6-31G Opt Freq    Cube=(density)<br />
> >>  Geom=AllCheck Guess=(Read,Only)<br />
> >><br />
> >> BuckyBall_density.cub<br />
> >><br />
> >> --Link1--<br />
> >> %chk=BuckyBall.chk<br />
> >> # HF/6-31G Opt Freq    Cube=(spin)<br />
> >>  Geom=AllCheck Guess=(Read,Only)<br />
> >><br />
> >> BuckyBall_spin.cub<br />
> >><br />
> >> --Link1--<br />
> >> %chk=BuckyBall.chk<br />
> >> # HF/6-31G Opt Freq    Cube=(potential)<br />
> >>  Geom=AllCheck Guess=(Read,Only)<br />
> >><br />
> >> BuckyBall_potential.cub<br />
> >><br />
> >><br />
> >><br />
> >><br />
> >><br />
> >> TJ Mustard<br />
> >> Email: mustardt@onid.orst.edu<br />
> >><br />
> >> --<br />
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> ><br />
> ><br />
> > --<br />
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</div>
<p style="margin: 0px;"> </p>
<p style="font-family: monospace; white-space: nowrap; margin: 5px 0px 5px 0px;">TJ Mustard<br />
Email: mustardt@onid.orst.edu</p>
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