[gmx-users] Re: gmx-users Digest, Vol 82, Issue 189
Gerrit Groenhof
ggroenh at gwdg.de
Thu Feb 24 20:18:00 CET 2011
Since this is a gaussian related question why do you ask it at the gromacs user list?
Anyway, the problem you have is that you have inserted a space between the 6-31 and G in the basisset specification. Gaussian has been kind enough to tell you this (see the ' in the second line of the error).
Gerrit
On 24 Feb 2011, at 20:10, gmx-users-request at gromacs.org wrote:
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> Today's Topics:
>
> 1. GAUSSIAN Error message (Sergio Manzetti)
> 2. Re: GAUSSIAN Error message (TJ Mustard)
> 3. Re: GAUSSIAN Error message (Sergio Manzetti)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 25 Feb 2011 02:29:42 +0800
> From: Sergio Manzetti <sergio.manzetti at vestforsk.no>
> Subject: [gmx-users] GAUSSIAN Error message
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
> <AANLkTimePu8g3mDBY=7Ui0g1aRYgRVnkzHMD2mPGJZ3f at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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
> 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
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>
> Message: 2
> Date: Thu, 24 Feb 2011 10:59:28 -0800 (PST)
> From: TJ Mustard <mustardt at onid.orst.edu>
> Subject: Re: [gmx-users] GAUSSIAN Error message
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
> <931810208.46098.1298573968691.JavaMail.open-xchange at oxusgw02.lxa.perfora.net>
>
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> ------------------------------
>
> Message: 3
> Date: Fri, 25 Feb 2011 03:07:07 +0800
> From: Sergio Manzetti <sergio.manzetti at vestforsk.no>
> Subject: Re: [gmx-users] GAUSSIAN Error message
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
> <AANLkTimzoQEu+DE6SBZhU+BkwZGRVE2F9-8-khPXvUBC at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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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