From owner-chemistry@ccl.net Tue Nov 7 04:34:00 2017 From: "Andreas Klamt klamt{:}cosmologic.de" To: CCL Subject: CCL: COSMO-RS/COSMOtherm training-workshop in on Nov. 30, 2018 Message-Id: <-53056-171107033438-18392-Bw9Br3iXAAGREqr1YPDRUg%a%server.ccl.net> X-Original-From: Andreas Klamt Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 7 Nov 2017 09:34:20 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt---cosmologic.de] Dear CClers, for what reason ever, it seems that the number of registrations for our next COSMO-RS/COSMOtherm one-day training workshop in our Leverkusen office is still quite below the limit. If anyone of you likes to learn the basics of COSMO-RS, the currently most accurate solvation model, combined with some hands-on usage of COSMOtherm, we would be happy to see you in Leverkusen. If you should have very special demands,we may add a half day special training on the next day. With best regards Andreas -- Join us at the 5th-COSMO-RS-Symposium March 2018 Details at www.cosmologic.de/symposium_2018.html -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 e-mail klamt++cosmologic.de From owner-chemistry@ccl.net Tue Nov 7 09:20:01 2017 From: "=?UTF-8?Q?Ot=C3=A1vio_Fuganti?= zoxfuganti_+_yahoo.com.br" To: CCL Subject: CCL:G: Problem with nmr readatoms in g03 Message-Id: <-53057-171106172626-5954-5rM+u37PIfjwGLrOul5r8A---server.ccl.net> X-Original-From: =?UTF-8?Q?Ot=C3=A1vio_Fuganti?= Content-Type: multipart/mixed; boundary="----=_Part_4129230_1713937885.1510007160317" Date: Mon, 6 Nov 2017 22:26:00 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Ot=C3=A1vio_Fuganti?= [zoxfuganti,+,yahoo.com.br] ------=_Part_4129230_1713937885.1510007160317 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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/l= 1.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],[rutgers.edu escreveu:=20 Sent to CCL by: David A Case [david.case^rutgers.edu] On Tue, Oct 31, 2017, Otavio Fuganti zoxfuganti/ayahoo.com.br wrote: >=20 >=20 > 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?) 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nmr readatoms in g03 Message-Id: <-53058-171107113844-25302-JrI6RUigVRAaLU7s7WzPxg : server.ccl.net> X-Original-From: "Guzman, Francisco" Content-Type: multipart/alternative; boundary="001a113a1f16ece61a055d6733c4" Date: Tue, 7 Nov 2017 11:38:37 -0500 MIME-Version: 1.0 Sent to CCL by: "Guzman, Francisco" [fg58{}njit.edu] --001a113a1f16ece61a055d6733c4 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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.com.= br < owner-chemistry%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.e= xe > 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> > > IEVudGVyaW5nIEdhdXNzaWFuIFN5c3RlbSwgTGluayAwPWcwMwogSW5pdGlh > bCBjb21tYW5kOgog > L2hvbWUvZnVnYW50aS9zb2Z0d2FyZXMvZ2F1c3NpYW4vZzAzL2wxLmV4ZSAv > aG9tZS9mdWdhbnRp > L3NjcmF0Y2gvZzAzL0dhdS0yNzAwNi5pbnAgLXNjcmRpcj0vaG9tZS9mdWdh > bnRpL3NjcmF0Y2gv > ZzAzLwogRW50ZXJpbmcgTGluayAxID0gL2hvbWUvZnVnYW50aS9zb2Z0d2Fy > ZXMvZ2F1c3NpYW4v > ZzAzL2wxLmV4ZSBQSUQ9ICAgICAyNzAwOC4KICAKIENvcHlyaWdodCAoYykg > MTk4OCwxOTkwLDE5 > OTIsMTk5MywxOTk1LDE5OTgsMjAwMywyMDA0LCBHYXVzc2lhbiwgSW5jLgog > ICAgICAgICAgICAg > ICAgICBBbGwgUmlnaHRzIFJlc2VydmVkLgogIAogVGhpcyBpcyB0aGUgR2F1 > c3NpYW4oUikgMDMg > 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RT0gICAgICAwIENoaz0gICAgICAxIFNjcj0gICAgICAxCg --=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 --001a113a1f16ece61a055d6733c4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Syntax error, missing equal sign. It should probably be
=C2=A0#p nmr=3D(spinspin,readatoms) maxdisk=3D1GB i

On Mon, Nov 6, 2017 at 5:26 PM, Ot= =C3=A1vio Fuganti zoxfuganti_+_yahoo.com.br= <owner-chemistry%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],[ru= tgers.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



-=3D This is automatically added to each message by the mailing script =3D-= =C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs =C2=A0 =C2=A0 =C2=A0----= --_Part_4129230_1713937885.1510007160317
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Content-ID: <928f86e7-3ccb-ac86-c35b-047400bdea36**yahoo.com>

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--
Francisco Guzman
= PhD Candidate
Otto H. York Department of Chemical, Biological and = Pharmaceutical Engineering
New Jersey Institute of Technology
=
--001a113a1f16ece61a055d6733c4--