No. It contains a charged Gandolinium ion in the middle of a buckyball.<br><br><br><br><div class="gmail_quote">On Fri, Feb 25, 2011 at 2:59 AM, TJ Mustard <span dir="ltr"><<a href="mailto:mustardt@onid.orst.edu">mustardt@onid.orst.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div><div class="im">
<div style="margin: 5px 0px;">
<br>
On February 24, 2011 at 10:29 AM Sergio Manzetti <<a href="mailto:sergio.manzetti@vestforsk.no" target="_blank">sergio.manzetti@vestforsk.no</a>> wrote:<br>
<br>
<blockquote type="cite" style="margin-left: 0px; padding-left: 10px; border-left: 1px solid blue;">
Hello, I am getting an unknown error message in the submission of the G03 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 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 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>
</blockquote>
</div><span><br>
</span>
</div><p style="margin: 0px;"><span>You have a no charge triplet? Is this a carbene?</span></p>
<p style="margin: 0px;"><br>
<span> </span></p>
<p style="margin: 0px;"><span>TJ Mustard</span></p><div><div></div><div class="h5">
<div style="margin: 5px 0px;">
<blockquote type="cite" style="margin-left: 0px; padding-left: 10px; border-left: 1px solid blue;">
C -0.677394 -0.928398 -3.166238 C 0.672998 -0.928446 -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>
</blockquote>
</div>
<p style="margin: 0px;"> </p>
</div></div><font color="#888888"><p style="font-family: monospace; white-space: nowrap; margin: 5px 0px;">TJ Mustard<br>
Email: <a href="mailto:mustardt@onid.orst.edu" target="_blank">mustardt@onid.orst.edu</a></p>
</font></div>
<br>--<br>
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