From owner-chemistry@ccl.net Sun Nov 12 23:31:00 2017 From: "Guzman, Francisco fg58#njit.edu" To: CCL Subject: CCL:G: Problem with nmr readatoms in g03 Message-Id: <-53067-171112171528-13835-fmzZuN+0ToVi1dYFAsVp/A{}server.ccl.net> X-Original-From: "Guzman, Francisco" Content-Type: multipart/alternative; boundary="001a1140584c23f058055dd07d24" Date: Sun, 12 Nov 2017 17:15:17 -0500 MIME-Version: 1.0 Sent to CCL by: "Guzman, Francisco" [fg58_._njit.edu] --001a1140584c23f058055dd07d24 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hi Otavio, Not sure. From the error message below, the " ' " symbol points to the syntax error. Seems it was spinspin. QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #p nmr(spinspin,readatoms) maxdisk=3D1GB i ' Can you copy/paste your input file? I can try a quick test with G09. Maybe it's an 03 only bug? On Fri, Nov 10, 2017 at 12:22 PM, Ot=C3=A1vio Fuganti zoxfuganti###yahoo.co= m.br < owner-chemistry.{}.ccl.net> wrote: > Hi Francisco, > The problem is the syntax error but not in equal sign. The error is in > readatoms word (option). When I use the nmr keyword without this option > (readatoms) the run finish OK. With this option the run stop in the synta= x > error line. > In the gaussian03 rev.D01 manual the readatoms option is there, but is > not work. > Why? > > Best regards > > > ------- > > > Ot=C3=A1vio Fuganti > Doutorando em Qu=C3=ADmica > Universidade Federal do Paran=C3=A1 > Setor de Ci=C3=AAncias Exatas > Departamento de Qu=C3=ADmica > Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada > P. Box 19032, 81531-980 Curitiba PR / Brasil > Celular: +55(41)91956737 > Comercial: +55(41)33613181 > Email: zoxfuganti:_:yahoo.com.br > otavio.fuganti:_:ufpr.br > > ------- > > > Em ter=C3=A7a-feira, 7 de novembro de 2017 17:14:43 BRST, Guzman, Francis= co > fg58::njit.edu escreveu: > > > Syntax error, missing equal sign. It should probably be > > #p nmr=3D(spinspin,readatoms) maxdisk=3D1GB i > > On Mon, Nov 6, 2017 at 5:26 PM, Ot=C3=A1vio Fuganti zoxfuganti_+_yahoo.co= m.br < > owner-chemistry!=3D!ccl.net> wrote: > > Here is the output > > ** > > ***************************** ************* > Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 > 6-Nov-2017 > ***************************** ************* > %chk=3Dagua.nmr.chk > %nprocshared=3D2 > Will use up to 2 processors via shared memory. > %mem=3D200mw > ----------------------------- ------------------------------ ----------- > #p nmr(spinspin,readatoms) maxdisk=3D1GB int=3Dultrafine pw91pw91/gen po= p=3D > full gfprint gfinput iop(6/7=3D3,99/18=3D-1,99/10=3D512) > ----------------------------- ------------------------------ ----------- > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > #p nmr(spinspin,readatoms) maxdisk=3D1GB i > ' > Last state=3D"NMR2" > TCursr=3D32789 LCursr=3D 16 > Error termination via Lnk1e in /home/fuganti/softwares/ > gaussian/g03/l1.exe at Mon Nov 6 20:20:05 2017. > Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. > File lengths (MBytes): RWF=3D 8 Int=3D 0 D2E=3D 0 Chk=3D= 1 > Scr=3D 1 > > > > ** > > The error is in the 'readatoms' option > If I remove this option > > > Thanks > > > ------- > > > Ot=C3=A1vio Fuganti > Doutorando em Qu=C3=ADmica > Universidade Federal do Paran=C3=A1 > Setor de Ci=C3=AAncias Exatas > Departamento de Qu=C3=ADmica > Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada > P. Box 19032, 81531-980 Curitiba PR / Brasil > Celular: +55(41)91956737 > Comercial: +55(41)33613181 > Email: zoxfuganti**yahoo.com.br > otavio.fuganti**ufpr.br > > ------- > > > > > > > Em quinta-feira, 2 de novembro de 2017 11:17:38 BRST, David A Case > david.case],[rutgers.edu escreveu: > > > > > > > Sent to CCL by: David A Case [david.case^rutgers.edu] > On Tue, Oct 31, 2017, Otavio Fuganti zoxfuganti/ayahoo.com.br wrote: > > > > > > I try to use the option 'readatoms' in nmr keyword, Gaussian03 RevD.01, > > and not work. This option is in manual. What is the problem? > > readatoms only applies to the calculation of spin-spin coupling constants= : > is > that what you are trying to compute? (That is, have you also included > the "SpinSpin" option?) > > If this is not the problem, more information would be needed about your > input and the associated error message. Or, you could contact Gaussian > help. > > ....dave case > > > > -=3D This is automatically added to each message by the mailing script = =3D-------_Part_4129230_ > 1713937885.1510007160317 > Content-Type: invalid/x-gulp > Content-Transfer-Encoding: base64 > Content-Disposition: attachment; filename"agua.nmr.turing.g03. out" > Content-ID: <928f86e7-3ccb-ac86-c35b- 047400bdea36**yahoo.com> > > IEVudGVyaW5nIEdhdXNzaWFuIFN5c3 RlbSwgTGluayAwPWcwMwogSW5pdGlh > bCBjb21tYW5kOgog > L2hvbWUvZnVnYW50aS9zb2Z0d2FyZX MvZ2F1c3NpYW4vZzAzL2wxLmV4ZSAv > aG9tZS9mdWdhbnRp > L3NjcmF0Y2gvZzAzL0dhdS0yNzAwNi 5pbnAgLXNjcmRpcj0vaG9tZS9mdWdh > bnRpL3NjcmF0Y2gv > ZzAzLwogRW50ZXJpbmcgTGluayAxID 0gL2hvbWUvZnVnYW50aS9zb2Z0d2Fy > ZXMvZ2F1c3NpYW4v > ZzAzL2wxLmV4ZSBQSUQ9ICAgICAyNz AwOC4KICAKIENvcHlyaWdodCAoYykg > MTk4OCwxOTkwLDE5 > OTIsMTk5MywxOTk1LDE5OTgsMjAwMy wyMDA0LCBHYXVzc2lhbiwgSW5jLgog > ICAgICAgICAgICAg > ICAgICBBbGwgUmlnaHRzIFJlc2Vydm VkLgogIAogVGhpcyBpcyB0aGUgR2F1 > c3NpYW4oUikgMDMg > 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RT0gICAgICAwIENoaz0gICAgICAxIF Njcj0gICAgICAxCg > > > > > -- > Francisco Guzman > PhD Candidate > Otto H. York Department of Chemical, Biological and Pharmaceutical > Engineering > New Jersey Institute of Technology > Email: fg58!=3D!njit.edu, guzman.research!=3D!gmail.com > --=20 Francisco Guzman PhD Candidate Otto H. York Department of Chemical, Biological and Pharmaceutical Engineering New Jersey Institute of Technology Email: fg58.{}.njit.edu, guzman.research.{}.gmail.com --001a1140584c23f058055dd07d24 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi Otavio,

Not sure.=C2=A0 From the= error message below, the "=C2=A0 '=C2=A0=C2=A0 " symbol poin= ts to the syntax error. Seems it was spinspin.

QPERR --- A SYNTAX ER= ROR WAS DETECTED IN THE INPUT LINE.
=C2=A0#p nmr(spinspin,readatoms) max= disk=3D1GB i
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0'
Can you copy/paste your input file? I can try a quick test with G09.= =C2=A0 Maybe it's an 03 only bug?
=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0

On Fri, Nov 10, 2017 at 12:22 PM, Ot=C3=A1= vio Fuganti zoxfuganti###yahoo.com.br <= span dir=3D"ltr"><owner-chemistry.{}.ccl.net> wrote:
Hi Francisco,
The problem i= s the syntax error but not in equal sign. The error is in readatoms word (o= ption). When I use the nmr keyword without this option (readatoms) the run = finish OK. With this option the run stop in the syntax error line.
In the gaussian03 rev.D01=C2=A0manual the readatoms option is there, but is not work.
Why?

Best regards


-------


Ot=C3=A1vio Fuganti
Doutora= ndo em Qu=C3=ADmica
Universidade Federal do Paran=C3=A1
Setor de Ci=C3=AAncias Exatas
Departamento de Qu=C3=ADmica
=
Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada
P.= Box 19032, 81531-980 Curitiba PR / Brasil
Celular: +55(41)91956737
Comercial: =C2=A0 +55(41)33613181
Email: zoxf= uganti:_:yahoo.com.br=
=C2=A0 otavio.fuganti:_:ufpr.br

-----= --


=20
=20
Em ter=C3=A7a-feira, 7 de novembro de 2017 17:14:43= BRST, Guzman, Francisco fg58::njit.edu <owner-chemistry:_:ccl.net> escreveu:


Syntax error, missing equal sign. It should probably be
<= br> =C2=A0#p nmr=3D(spinspin,readatoms) maxdisk=3D1GB i

On Mon, Nov 6, 2017 at 5:26 PM, Ot=C3=A1= vio Fuganti zoxfuganti_+_yahoo.com.br <owner-chemis= try!=3D!ccl.net> wrote:
Here is the output

**

=C2=A0***************************** *************
=C2=A0Gaussian 03:=C2=A0 AM64L-G03RevD.01 13-Oct-2005
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A06-Nov-2017=C2= =A0
=C2=A0***************************** *************
=C2=A0%chk=3Dagua.nmr.chk
=C2=A0%nprocshared=3D2
=C2=A0Will use up to=C2=A0 =C2=A0 2 processors via shared memory.
=C2=A0%mem=3D200mw
=C2=A0----------------------------- ------------------------------ --------= ---
=C2=A0#p nmr(spinspin,readatoms) maxdisk=3D1GB int=3Dultrafine pw91pw91/gen= pop=3D
=C2=A0full gfprint gfinput iop(6/7=3D3,99/18=3D-1,99/10=3D512)
=C2=A0----------------------------- ------------------------------ --------= ---
=C2=A0 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
=C2=A0#p nmr(spinspin,readatoms) maxdisk=3D1GB i
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0'
=C2=A0Last state=3D"NMR2"
=C2=A0TCursr=3D32789 LCursr=3D=C2=A0 =C2=A016
=C2=A0Error termination via Lnk1e in /home/fuganti/softwares/ gaussian/g03/= l1.exe at Mon Nov=C2=A0 6 20:20:05 2017.
=C2=A0Job cpu time:=C2=A0 0 days=C2=A0 0 hours=C2=A0 0 minutes=C2=A0 0.1 se= conds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 =C2=A0 8 Int=3D=C2= =A0 =C2=A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A0= 1 Scr=3D=C2=A0 =C2=A0 =C2=A0 1



**

The error is in the 'readatoms' option
If I remove this option


Thanks


-------


Ot=C3=A1vio Fuganti
Doutorando em Qu=C3=ADmica
Universidade Federal do Paran=C3=A1
Setor de Ci=C3=AAncias Exatas
Departamento de Qu=C3=ADmica
Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada
P. Box 19032, 81531-980 Curitiba PR / Brasil
Celular: +55(41)91956737
Comercial: =C2=A0 +55(41)33613181
Email: zoxfuganti**yahoo.com.br
=C2=A0 otavio.fuganti**ufpr.br

-------






Em quinta-feira, 2 de novembro de 2017 11:17:38 BRST, David A Case david.ca= se],[rutg= ers.edu <owner-chemistry**ccl.net> escreveu:






Sent to CCL by: David A Case [david.case^rutgers.edu]
On Tue, Oct 31, 2017, Otavio Fuganti zoxfuganti/ayahoo.com.br wrote:
>
>
> I try to use the option 'readatoms' in nmr keyword, Gaussian03= RevD.01,
> and not work.=C2=A0 This option is in manual. What is the problem?

readatoms only applies to the calculation of spin-spin coupling constants: = is
that what you are trying to compute?=C2=A0 (That is, have you also included=
the "SpinSpin" option?)

If this is not the problem, more information would be needed about your
input and the associated error message.=C2=A0 Or, you could contact Gaussia= n help.

....dave case



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--
Francisco Guzman<= /span>
PhD Candidat= e
Otto H= . York Department of Chemical, Biological and Pharmaceutical EngineeringNew Jersey Institute of Technology
=



= --
Francisco Guzman
PhD Candidate
Ot= to H. York Department of Chemical, Biological and Pharmaceutical Engineerin= g
New Jersey Institute of Technology
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