[gmx-users] GAUSSIAN Error message
Sergio Manzetti
sergio.manzetti at vestforsk.no
Thu Feb 24 20:07:07 CET 2011
No. It contains a charged Gandolinium ion in the middle of a buckyball.
On Fri, Feb 25, 2011 at 2:59 AM, TJ Mustard <mustardt at onid.orst.edu> wrote:
>
> On February 24, 2011 at 10:29 AM Sergio Manzetti <
> sergio.manzetti at vestforsk.no> wrote:
>
> Hello, I am getting an unknown error message in the submission of the G03
> file:
>
> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT
> '
> Last state="GCL"
> TCursr= 909 LCursr= 20
> Error termination via Lnk1e in Gaussian64/g03/l1.exe at Thu Feb 24
> 19:26:31 2011.
> Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
> File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1
> Scr= 1
>
>
> The submission file is prepared in Argus Lab and looks as follows:
>
> %chk=BuckyBall.chk
> # HF/6-31G Opt Freq
>
> ArgusLab-generated input file for BuckyBall
>
> 0 3
>
>
> You have a no charge triplet? Is this a carbene?
>
>
>
>
> TJ Mustard
>
> C -0.677394 -0.928398 -3.166238 C 0.672998 -0.928446
> -3.166308
> C 1.090287 0.355662 -3.166349
> C -0.002252 1.149252 -3.166236
> C -1.094761 0.355692 -3.166308
> C -2.207300 0.717126 -2.443529
> C -1.364869 -1.874482 -2.443334
> C 1.360544 -1.874612 -2.443455
> C 2.202769 0.717064 -2.443539
> C -0.002273 2.318671 -2.443310
> C 2.453119 -1.519766 -1.733636
> C 2.878066 -0.212169 -1.733664
> C 2.202696 1.865587 -1.733573
> C 1.090185 2.673574 -1.733478
> C -1.094750 2.673602 -1.733477
> C -2.207294 1.865663 -1.733587
> C -2.882593 -0.212075 -1.733651
> C -2.457472 -1.519622 -1.733552
> C -0.689644 -2.803573 -1.733436
> C 0.685341 -2.803673 -1.733490
> C -1.364814 -3.022879 -0.584899
> C -2.457440 -2.229447 -0.584919
> C 1.360538 -3.023080 -0.584938
> C 2.453142 -2.229641 -0.584965
> C 3.295442 0.362133 -0.584991
> C 2.877991 1.646286 -0.584972
> C 0.672881 3.247762 -0.584900
> C -0.677441 3.247772 -0.584900
> C -2.882669 1.646412 -0.584987
> C -3.300125 0.362235 -0.584997
> C -0.677324 -3.246244 0.584596
> C 0.673012 -3.246356 0.584600
> C 2.878165 -1.644929 0.584675
> C 3.295525 -0.360730 0.584685
> C 2.453028 2.231040 0.584637
> C 1.360422 3.024522 0.584617
> C -2.457644 2.231133 0.584645
> C -1.364978 3.024550 0.584620
> C -2.882566 -1.644798 0.584681
> C -3.300136 -0.360638 0.584699
> C 1.090333 -2.672223 1.733208
> C 2.202882 -1.864245 1.733311
> C -2.207252 -1.864123 1.733266
> C -1.094677 -2.672115 1.733166
> C -2.882710 0.213674 1.733376
> C -2.457667 1.521287 1.733309
> C -0.689778 2.805232 1.733169
> C 0.685256 2.805226 1.733176
> C 2.878158 0.213598 1.733360
> C 2.453109 1.521217 1.733301
> C -0.002190 -2.317221 2.442969
> C -2.207307 -0.715570 2.443173
> C -1.364994 1.876105 2.443040
> C 1.360490 1.876086 2.443059
> C 2.202875 -0.715646 2.443217
> C -0.677428 0.929925 3.165780
> C 0.672958 0.929915 3.165806
> C 1.090307 -0.354191 3.165883
> C -0.002209 -1.147744 3.165767
> C -1.094738 -0.354156 3.165831
> Gd -0.004870 0.001706 -0.000166
>
> --Link1--
> %chk=BuckyBall.chk
> # HF/6-31G Opt Freq Cube=(orbitals)
> Geom=AllCheck Guess=(Read,Only)
>
> BuckyBall_orbitals.cub
> 212 213
>
> --Link1--
> %chk=BuckyBall.chk
> # HF/6-31G Opt Freq Cube=(density)
> Geom=AllCheck Guess=(Read,Only)
>
> BuckyBall_density.cub
>
> --Link1--
> %chk=BuckyBall.chk
> # HF/6-31G Opt Freq Cube=(spin)
> Geom=AllCheck Guess=(Read,Only)
>
> BuckyBall_spin.cub
>
> --Link1--
> %chk=BuckyBall.chk
> # HF/6-31G Opt Freq Cube=(potential)
> Geom=AllCheck Guess=(Read,Only)
>
> BuckyBall_potential.cub
>
>
>
>
>
> TJ Mustard
> Email: mustardt at onid.orst.edu
>
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