From owner-chemistry@ccl.net Sun Feb 17 00:04:01 2013 From: "James Eilers jeilers+*+siue.edu" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48240-130216105733-15393-cAxdac+z2cmC44+ppphDfg**server.ccl.net> X-Original-From: James Eilers Content-Type: multipart/alternative; boundary=Apple-Mail-18-470950480 Date: Sat, 16 Feb 2013 09:57:19 -0600 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: James Eilers [jeilers[A]siue.edu] --Apple-Mail-18-470950480 Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Staggered ethane has an S6. Staggered ethanol has (with suitable OH arrangement) just a single plane of symmetry. On Feb 16, 2013, at 5:45 AM, Sergio Manzetti sergio.manzetti,gmx.com wrote: > Dear all, the point group of ethanol is seemingly a Cs group. > However I am not sure if this allows the inclusion of a S6 axis in > the molecule. > > If the molecule is reflected about a perpendicular plane to the C-C > axis, one gets a S6 axis. > > Is this an incorrect or correct observation of the existence of a Sn > axis in ethanol? > > Best wishes > > Sergio James E. Eilers Professor Chemistry Department Southern Illinois University Edwardsville (618)650-3559 --Apple-Mail-18-470950480 Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Staggered ethane has an S6. =  Staggered ethanol has (with suitable OH arrangement)  just a = single plane of symmetry.

On Feb 16, 2013, at 5:45 AM, = Sergio Manzetti sergio.manzetti,gmx.com wrote:

Dear all, = the point group of ethanol is seemingly a Cs group. However I am not = sure if this allows the inclusion of a S6 axis in the = molecule.

If the molecule is reflected about a perpendicular = plane to the C-C axis, one gets a S6 axis.

Is this an incorrect = or correct observation of the existence of a Sn axis in = ethanol?

Best = wishes

Sergio

James E. Eilers

=

Professor

Chemistry = Department

Southern = Illinois University Edwardsville

(618)650-3559   

=

= --Apple-Mail-18-470950480-- From owner-chemistry@ccl.net Sun Feb 17 00:39:00 2013 From: "Errol Lewars elewars^trentu.ca" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48241-130216123225-18447-rd8ELvMq2lQkuN0FHuevVQ|server.ccl.net> X-Original-From: Errol Lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 16 Feb 2013 12:32:34 -0500 MIME-Version: 1.0 Sent to CCL by: Errol Lewars [elewars(~)trentu.ca] "The" point group of ethanol is not quite right. The molecule has three conformations (stationary points on the potential energy surface): two gauche C1 enantiomers (equienergetic of course), an anti Cs, and (a transition state) a syn Cs. Finding the C1-anti-Cs energy difference is a subtle challenge: K. Kahn, T. C. Bruice, ChemPhysChem, 2005, 6, 487-495. E. Lewars == Daniel Chaves Claudino dclaudino::ufl.edu wrote: > Sent to CCL by: "Daniel Chaves Claudino" [dclaudino##ufl.edu] > Dear Sergio, > this plane is not a symmetry operation, as you can see that by reflecting the > molecule through it, one does not end up with an indistinguishable species. > For an S6 symmetry operation, one needs both a C6 axis and an h plane > perpendicular to it. Ethanol has none of those symmetry operations. As a matter > of fact, the only h plane is the one that passes through C-C, C-O and O-H bonds, > which means it is not perpendicular to the C-C bond and it has no rotation axis, > as can be easily seen on a 3-D representation of this molecule and on Cs > character table. > Best, > > Daniel > > >> "Sergio Manzetti sergio.manzetti,gmx.com" wrote: >> >> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com] >> --========GMXBoundary6537136101513498283 >> Content-Type: text/plain; charset="utf-8" >> Content-Transfer-Encoding: 8bit >> >> Dear all, the point group of ethanol is seemingly a Cs group. However I am not > sure if this allows the inclusion of a S6 axis in the molecule. >> If the molecule is reflected about a perpendicular plane to the C-C axis, one > gets a S6 axis. >> Is this an incorrect or correct observation of the existence of a Sn axis in > ethanol? >> Best wishes >> >> Sergio> > From owner-chemistry@ccl.net Sun Feb 17 01:14:00 2013 From: "amna khan amnakhan369[a]gmail.com" To: CCL Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Message-Id: <-48242-130216140857-21077-vU9Aq5IP8xdcuSOjgo3Vgg() server.ccl.net> X-Original-From: "amna khan" Date: Sat, 16 Feb 2013 14:08:55 -0500 Sent to CCL by: "amna khan" [amnakhan369*gmail.com] hi, i am new to gaussian 03 when i run the software for my input file error comes, sever error 2070 and when i checked the output file it says i don;t know what type of syntax error i am getting , please help me to correct thsi and get the proper results ********************************************* Default route: MaxDisk=2000MB -------------------------------------------------- #Put Keywords Here, check Charge and Multiplicity. -------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #PUT KEYWORDS HERE, CHECK CHARGE AND MUL ' Last state="GCL" TCursr= 1018 LCursr= 1 Error termination via Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 regards amna From owner-chemistry@ccl.net Sun Feb 17 01:48:00 2013 From: "Mehdi Esrafili m_esrafili],[yahoo.com" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-48243-130217000445-12871-dMdfNmI/oQl/rLPGlQw1eg],[server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="-2012143828-1008036400-1361077467=:4256" Date: Sat, 16 Feb 2013 21:04:27 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili^yahoo.com] ---2012143828-1008036400-1361077467=:4256 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bradley:=0AThis is not error, simply a warning. This is because there = is no any d orbitals for Cl atoms with Lanl2dz basis. You may solve this pr= oblem by using other basis set( e.g. 6-31+G*) for Cl atoms. Use Gen basis f= or such a calculation:=A0 =0A=0A=0A%nproc=3D2=0A%mem=3D4GB=0A#P HF/Gen opt= =3Dz-matrix scf=3Dtight =0A=0ANiCl4 opt w/LanL2Dz=0A=0A-2 3=0A17=0A28=A0 1= =A0 R12=0A17=A0 2=A0 R12=A0 =A0 =A0 =A0 =A0 1=A0 109.471221=0A17=A0 2= =A0 R12=A0 =A0 =A0 =A0 =A0 1=A0 109.471221=A0 =A0 3=A0 120.000000=0A17= =A0 2=A0 R12=A0 =A0 =A0 =A0 =A0 1=A0 109.471221=A0 =A0 4=A0 120.000000= =0AVariables:=0AR12=A0 =A0 =A0 =A0 =A0 =3D=A0 =A0 =A0 =A0 1.50717566=0A.= =0A.=0A.=0A=0ACl 0=0A6-31+G*=0A****=0ANi 0=0A=0ALanl2dz=0A****=0A=0A=0Asinc= erely,=0AMehdi=0A=0A=A0=0A-------------------------------------------------= ---------------------------------------------------------------------------= --=A0=A0=0A`The man who makes no mistakes does not usually make anything.'= =0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A--------------= ---------------------------------------------------------------------------= ------------------------------------- =0AMehdi D. Esrafili, Ph.D.=0AAssista= nt Professor of Physical Chemistry=A0=0ACurrent address:=A0Department of Ch= emistry, =0AFaculty of Basic Sciences,University of=0AMaragheh, Iran. =0AE-= mail 1:m_esrafili*_*yahoo.com=0AE-mail 2: esrafili*_*maragheh.ac.ir=0A---------= ---------------------------------------------------------------------------= ------------------------------------------ =0A=0A=0A_______________________= _________=0A From: Bradley Welch bwelch5{}slu.edu = =0ATo: "Esrafili, Mehdi D " =0ASent: Sunday,= February 17, 2013 2:06 AM=0ASubject: CCL: Error with LanL2DZ basis set in = Gaussian 09=0A =0A=0ASent to CCL by: "Bradley=A0 Welch" [bwelch5**slu.edu]= =0ADear all, =0A=0AI'm having the following the issue with NiCl4(-2).=0A=0A= Warning!=A0 Cl atom=A0 =A0 2 may be hypervalent but has no d functions.=0AW= arning!=A0 Cl atom=A0 =A0 3 may be hypervalent but has no d functions.=0AWa= rning!=A0 Cl atom=A0 =A0 4 may be hypervalent but has no d functions.=0AWar= ning!=A0 Cl atom=A0 =A0 5 may be hypervalent but has no d functions.=0A=0A= =0AI'm using the LanL2DZ basis set. Here is the thing though, I recently ra= n =0ACoCl6 and did not have this problem. Here is my input for NiCl4=0A=0A%= nproc=3D2=0A%mem=3D4GB=0A#P HF/LanL2DZ opt=3Dz-matrix scf=3Dtight =0A=0ANiC= l4 opt w/LanL2Dz=0A=0A-2 3=0A17=0A28=A0 1=A0 R12=0A17=A0 2=A0 R12=A0 =A0 = =A0 =A0 =A0 1=A0 109.471221=0A17=A0 2=A0 R12=A0 =A0 =A0 =A0 =A0 1=A0 1= 09.471221=A0 =A0 3=A0 120.000000=0A17=A0 2=A0 R12=A0 =A0 =A0 =A0 =A0 1= =A0 109.471221=A0 =A0 4=A0 120.000000=0AVariables:=0AR12=A0 =A0 =A0 =A0 = =A0 =3D=A0 =A0 =A0 =A0 1.50717566=0A=0AWhat could be causing this to happe= n? =0A=0A=0AThanks for the help. I can send additional output if need be, o= r upload the =0A.log somewhere for download. =0A=0ABradley Welch=0A=0A=0A= =0A-=3D This is automatically added to each message by the mailing script = =3D-=0ATo recover the email address of the author of the message, please ch= ange=0A= =0A=0A=0AE-mail to sub= scribers: CHEMISTRY*_*ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bi= n/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST*_*ccl= .net or use=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistry/su= b_unsub.shtml=0A=0A= =0A=0A=0AConferences: http://server.ccl.net/ch= emistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net= /chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.= 7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/ ---2012143828-1008036400-1361077467=:4256 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Bradley:
This is not error, simply a warning. This is = because there is no any d orbitals for Cl atoms with Lanl2dz basis. You may= solve this problem by using other basis set( e.g. 6-31+G*) for Cl atoms. U= se Gen basis for such a calculation: 

=
%nproc=3D2
%mem=3D4GB
#P HF/Gen opt=3Dz-matrix scf=3Dtigh= t

NiCl4 opt w/LanL2Dz

-2 3
17
28  1  R12
= 17  2  R12          1  109.47122= 1
17  2  R12          1  109.= 471221    3  120.000000
17  2  R12  &nbs= p;       1  109.471221    4  120.0000= 00
Variables:
R12          =3D   =     1.50717566
.
.
.
<= div style=3D"color: rgb(0, 0, 0); font-size: 18.6667px; font-family: bookma= n old style,new york,times,serif; background-color: transparent; font-style= : normal;">
Cl 0
6-31+G*
****
Ni 0
Lanl2dz
****


sin= cerely,
Mehdi
 
---------------------------------------------------------------= ---------------------------------------------------------------  =
`The man who makes no mistakes does not usually make anything.'
           &n= bsp;            = ;          Edward John Phelps = (1822-1900)
-------------------------------------------------------= ----------------------------------------------------------------------- Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry 
Current address: Department of Chemistry, <= /font>
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_e= srafili*_*yahoo.com
E-mail 2: esrafili*_*maragheh.ac.ir
-------------------------------------------------= ---------------------------------------------------------------------------= --

From: Bradley Welch bwelch5{}slu.edu <owne= r-chemistry*_*ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili*_*yahoo.com>
Sent: Sunday, February 17, 2013 = 2:06 AM
Subject: CCL: = Error with LanL2DZ basis set in Gaussian 09

=0A
S= ent to CCL by: "Bradley  Welch" [bwelch5**slu.edu]
Dear all,
I'm having the following the issue with NiCl4(-2).

Warning! = Cl atom    2 may be hypervalent but has no d functions.
Warn= ing!  Cl atom    3 may be hypervalent but has no d functions= .
Warning!  Cl atom    4 may be hypervalent but has no d= functions.
Warning!  Cl atom    5 may be hypervalent bu= t has no d functions.


I'm using the LanL2DZ basis set. Here is t= he thing though, I recently ran
CoCl6 and did not have this problem. He= re is my input for NiCl4

%nproc=3D2
%mem=3D4GB
#P HF/LanL2DZ o= pt=3Dz-matrix scf=3Dtight

NiCl4 opt w/LanL2Dz

-2 3
17
= 28  1  R12
17  2  R12        &= nbsp; 1  109.471221
17  2  R12      &nb= sp;   1  109.471221    3 =20 120.000000
17  2  R12          1&n= bsp; 109.471221    4  120.000000
Variables:
R12 = ;         =3D        1.50717566
What could be causing this to happen?


Thanks for the help.= I can send additional output if need be, or upload the
.log somewhere = for download.

Bradley Welch



-=3D This is automatical= ly added to each message by the mailing script =3D-
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---2012143828-1008036400-1361077467=:4256-- From owner-chemistry@ccl.net Sun Feb 17 02:24:01 2013 From: "dingxl() iccas.ac.cn" To: CCL Subject: CCL: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-48244-130217004501-16214-vayRbmlatS9mjA8q/njIMQ(!)server.ccl.net> X-Original-From: dingxl#iccas.ac.cn Content-Type: multipart/alternative; boundary="----=_Part_70434_23183379.1361079880329" Date: Sun, 17 Feb 2013 13:44:40 +0800 (GMT+08:00) MIME-Version: 1.0 Sent to CCL by: dingxl(a)iccas.ac.cn ------=_Part_70434_23183379.1361079880329 Content-Type: text/plain; charset=GBK Content-Transfer-Encoding: base64 SGksIEJyYWRsZXkgV2VsY2gsCiAKSXQgc2VlbXMgdGhhdCB0aGUgYm9uZCBsZW5ndGggKFIxMikg aXMgdG9vIHNob3J0LgpJZiB5b3Ugc2V0IHRoZSBpbml0aWFsIHZhbHVlIGFzIHN1Y2ggYXMgMi4w IGZvciBSMTIsIHRoZXJlIHdpbGwgYmUgbm8gcHJvYmxlbS4KIApCZXN0IHdpc2hlcywKRGluZwoK Cgo+IC0tLS0t1K3KvNPKvP4tLS0tLQo+ILeivP7IyzogIkJyYWRsZXkgV2VsY2ggYndlbGNoNXt9 c2x1LmVkdSIgPG93bmVyLWNoZW1pc3RyeUBjY2wubmV0Pgo+ILeiy83KsbzkOiAyMDEzxOoy1MIx 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LS0tLS0tLS0tPEJSPkRyLiBYdW4tTGVpJm5ic3A7RGluZzxCUj5TdGF0ZSZuYnNwO0tleSZuYnNw O0xhYiZuYnNwO2ZvciZuYnNwO1N0cnVjdC4mbmJzcDtDaGVtLiZuYnNwO29mJm5ic3A7VW5zdGFi bGUmbmJzcDthbmQmbmJzcDtTdGFibGUmbmJzcDtTcGVjaWVzPEJSPkluc3RpdHV0ZSZuYnNwO29m Jm5ic3A7Q2hlbWlzdHJ5LCZuYnNwO1RoZSZuYnNwO0NoaW5lc2UmbmJzcDtBY2FkZW15Jm5ic3A7 b2YmbmJzcDtTY2llbmNlczxCUj5aaG9uZ2d1YW5jdW4mbmJzcDtOb3J0aCZuYnNwO0ZpcnN0Jm5i c3A7U3RyZWV0Jm5ic3A7MqOsPEJSPkJlaWppbmcmbmJzcDsxMDAxOTAsJm5ic3A7UC4mbmJzcDtS LiZuYnNwO0NoaW5hPEJSPlBob25lJm5ic3A7ODYtMTAtNjI0MjM3NjM8QlI+RmF4Jm5ic3A7Jm5i c3A7Jm5ic3A7ODYtMTAtNjI1NTkzNzM8L1NQQU4+PEJSPjxicj48YnI+PGJyPg== ------=_Part_70434_23183379.1361079880329-- From owner-chemistry@ccl.net Sun Feb 17 02:58:00 2013 From: "Mehdi Esrafili m_esrafili*_*yahoo.com" To: CCL Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Message-Id: <-48245-130217013318-24875-vWVCzRXQCkhxewZ/S3X8KA(0)server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="406169123-738245214-1361082791=:91764" Date: Sat, 16 Feb 2013 22:33:11 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili]_[yahoo.com] --406169123-738245214-1361082791=:91764 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Amna;=0Awould u please send me your input file? The error is most like= ly due to your keywords, =0A=0A=A0=0Asincerely =0AMehdi=0A=0A--------------= ---------------------------------------------------------------------------= -------------------------------------=A0=A0=0A`The man who makes no mistake= s does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward John= Phelps (1822-1900)=0A-----------------------------------------------------= ------------------------------------------------------------------------- = =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemistry=A0= =0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic Sciences= ,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili!A!yahoo.com=0AE-mail = 2: esrafili!A!maragheh.ac.ir=0A----------------------------------------------= ---------------------------------------------------------------------------= ----- =0A=0A=0A________________________________=0A From: amna khan amnakhan= 369[a]gmail.com =0ATo: "Esrafili, Mehdi D = " =0ASent: Saturday, February 16, 2013 10:38 PM=0ASu= bject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.=0A =0A=0ASent = to CCL by: "amna=A0 khan" [amnakhan369*gmail.com]=0Ahi,=0A=0Ai am new to ga= ussian 03 =0A=0Awhen i run the software for my input file error comes, seve= r error 2070=0A=0Aand when i checked the output file it says=0A=0Ai don;t k= now what type of syntax error i am getting , please help me to correct thsi= and get the proper results=0A=0A******************************************= ***=0ADefault route:=A0 MaxDisk=3D2000MB=0A--------------------------------= ------------------=0A#Put Keywords Here, check Charge and Multiplicity.=0A-= -------------------------------------------------=0A=A0 QPERR --- A SYNTAX = ERROR WAS DETECTED IN THE INPUT LINE.=0A#PUT KEYWORDS HERE, CHECK CHARGE AN= D MUL=0A=A0 '=0ALast state=3D"GCL"=0ATCursr=3D 1018 LCursr=3D=A0 =A0 1=0AEr= ror termination via Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013.=0A= Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 0.0 seconds.=0AFile leng= ths (MBytes):=A0 RWF=3D=A0 =A0 =A0 7 Int=3D=A0 =A0 =A0 0 D2E=3D=A0 =A0 =A0 = 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1=0A=0A=0Aregards=0Aamna=0A=0A=0A= =0A-=3D This is automatically added to each message by the mailing script = =3D-=0ATo recover the email address of the author of the message, please ch= ange=0A= =0A=0A=0AE-mail to sub= scribers: CHEMISTRY!A!ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bi= n/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST!A!ccl= .net or use=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistry/su= b_unsub.shtml=0A=0A= =0A=0A=0AConferences: http://server.ccl.net/ch= emistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net= /chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.= 7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/ --406169123-738245214-1361082791=:91764 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Amn= a;
would u please send me your input file? Th= e error is most likely due to your keywords,
 
=
sincerely
Mehdi
---------------------------------------------= ---------------------------------------------------------------------------= ------  
`The man who makes no mistakes does not usually = make anything.'
          &nb= sp;            =            Edward John Ph= elps (1822-1900)
--------------------------------------------------= ---------------------------------------------------------------------------= -
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chem= istry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran. <= /div>
E-mail 1: m_esrafili!A!yahoo.com
E-mail 2: esrafi= li!A!maragheh.ac.ir
----------------------------------------------------------------------= --------------------------------------------------------

From: amna khan amnakhan369[a]gmail.com <owner-chemist= ry!A!ccl.net>
To: "Esrafili, Mehdi D " &= lt;m_esrafili!A!yahoo.com>
Sent= : Saturday, February 16, 2013 10:38 PM
Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN = THE INPUT LINE.

=0A
Sent to CCL by: "amna  k= han" [amnakhan369*gmail.com]
hi,

i am new to gaussian 03

= when i run the software for my input file error comes, sever error 2070
=
and when i checked the output file it says

i don;t know what typ= e of syntax error i am getting , please help me to correct thsi and get the= proper results

*********************************************
D= efault route:  MaxDisk=3D2000MB
----------------------------------= ----------------
#Put Keywords Here, check Charge and Multiplicity.
= --------------------------------------------------
  QPERR --- A S= YNTAX ERROR WAS DETECTED IN THE INPUT LINE.
#PUT KEYWORDS HERE, CHECK C= HARGE AND MUL
  '
Last state=3D"GCL"
TCursr=3D 1018 LCursr= =3D    1
Error termination via Lnk1e in C:\G03W\l1.exe at Sat= Feb 16 23:47:41 2013.
Job cpu time:  0 days  0 hours  0= minutes  0.0 seconds.
File lengths (MBytes):  RWF=3D      7 Int=3D      0 = D2E=3D      0 Chk=3D      1 Scr=3D  &nbs= p;   1


regards
amna



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RTFI: http://www.ccl.net/chemistry/aboutccl/instruction= s/




--406169123-738245214-1361082791=:91764-- From owner-chemistry@ccl.net Sun Feb 17 03:33:01 2013 From: "dingxl**iccas.ac.cn" To: CCL Subject: CCL: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-48246-130217005942-28144-S5C7zrNjV0bzhM9dwgPLXQ|server.ccl.net> X-Original-From: dingxl---iccas.ac.cn Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sun, 17 Feb 2013 13:59:32 +0800 (GMT+08:00) MIME-Version: 1.0 Sent to CCL by: dingxl(0)iccas.ac.cn Hi, Bradley Welch, It seems that the bond length (R12) is too short. If you set the initial value as such as 2.0 for R12, there will be no problem. Best wishes, Ding > Sent to CCL by: "Bradley  Welch" [bwelch5**slu.edu] > Dear all,  >  > I'm having the following the issue with NiCl4(-2). >  >  Warning!  Cl atom    2 may be hypervalent but has no d functions. >  Warning!  Cl atom    3 may be hypervalent but has no d functions. >  Warning!  Cl atom    4 may be hypervalent but has no d functions. >  Warning!  Cl atom    5 may be hypervalent but has no d functions. >  >  > I'm using the LanL2DZ basis set. Here is the thing though, I recently ran  > CoCl6 and did not have this problem. Here is my input for NiCl4 >  > %nproc=2 > %mem=4GB > #P HF/LanL2DZ opt=z-matrix scf=tight  >  > NiCl4 opt w/LanL2Dz >  > -2 3 > 17 > 28  1   R12 > 17  2   R12           1   109.471221 > 17  2   R12           1   109.471221    3   120.000000 > 17  2   R12           1   109.471221    4   120.000000 > Variables: > R12           =        1.50717566 >  > What could be causing this to happen?  >  >  > Thanks for the help. I can send additional output if need be, or upload the  > .log somewhere for download.  >  > Bradley Welch >  >  >  > -= This is automatically added to each message by the mailing script =- > To recover the email address of the author of the message, please change > the strange characters on the top line to the -#- sign. You can also > look up the X-Original-From: line in the mail header. >  > E-mail to subscribers: CHEMISTRY-#-ccl.net or use: >       http://www.ccl.net/cgi-bin/ccl/send_ccl_message >  > E-mail to administrators: CHEMISTRY-REQUEST-#-ccl.net or use >       http://www.ccl.net/cgi-bin/ccl/send_ccl_message >  > Subscribe/Unsubscribe:  >       http://www.ccl.net/chemistry/sub_unsub.shtml >  > Before posting, check wait time at: http://www.ccl.net >  > Job: http://www.ccl.net/jobs  > Conferences: http://server.ccl.net/chemistry/announcements/conferences/ >  > Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml >  > If your mail bounces from CCL with 5.7.1 error, check: >       http://www.ccl.net/spammers.txt >  > RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/ >  >  -- ------------------------------------------------------ Dr. Xun-Lei Ding State Key Lab for Struct. Chem. of Unstable and Stable Species Institute of Chemistry, The Chinese Academy of Sciences Zhongguancun North First Street 2， Beijing 100190, P. R. China Phone 86-10-62423763 Fax   86-10-62559373 From owner-chemistry@ccl.net Sun Feb 17 04:09:01 2013 From: "amna khan amnakhan369:-:gmail.com" To: CCL Subject: CCL:G: syntax error in .out file Message-Id: <-48247-130217022344-12249-JU78qJ+Oc2NfKQXR8nUM1Q/./server.ccl.net> X-Original-From: amna khan Content-Type: multipart/alternative; boundary=bcaec502dc22c4b41004d5e67cdc Date: Sun, 17 Feb 2013 12:23:39 +0500 MIME-Version: 1.0 Sent to CCL by: amna khan [amnakhan369#%#gmail.com] --bcaec502dc22c4b41004d5e67cdc Content-Type: text/plain; charset=ISO-8859-1 hi, all i am unable to calculate the gaussian charges , i am getting the following error ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 17-Feb-2013 ********************************************* Default route: MaxDisk=2000MB -------------------------------------------------- #Put Keywords Here, check Charge and Multiplicity. -------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #PUT KEYWORDS HERE, CHECK CHARGE AND MUL ' Last state="GCL" TCursr= 1018 LCursr= 1 Error termination via Lnk1e in C:\G03W\l1.exe at Sun Feb 17 12:21:23 2013. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 my input file is this #Put Keywords Here, check Charge and Multiplicity. C:\Users\aman\Desktop\a.pdb 0 0 C 6.33700 -12.07800 9.37800 C 6.97600 -11.50800 10.64000 C 6.02100 -10.83200 11.64300 C 5.28400 -9.71800 10.83200 C 4.93200 -9.97700 9.42200 C 5.38900 -11.06300 8.77400 C 8.31300 -11.54700 10.77600 C 9.10300 -10.98700 11.92900 C 8.31000 -10.04900 12.86000 C 6.78900 -10.39100 12.96900 C 8.56300 -8.53100 12.67100 C 7.97200 -7.69400 13.84300 C 6.44200 -7.92400 13.91000 C 6.04600 -9.43000 13.95900 C 8.55900 -6.25100 13.60100 C 9.87200 -6.50300 12.80700 C 10.00800 -8.02200 12.59400 O 4.89700 -8.68500 11.36700 C 8.52200 -8.12400 15.24400 C 4.93700 -11.86100 12.06700 C 7.67600 -5.06500 13.05200 C 6.74700 -4.38300 14.08500 C 6.82000 -5.44000 11.79900 O 7.62200 -5.53100 10.62700 C 7.09800 -5.87600 9.41900 C 5.62100 -5.70200 9.28100 O 7.82300 -6.24000 8.49500 C 4.91800 -5.04900 10.23900 C 5.02100 -6.23400 7.98400 C 5.58900 -4.56400 11.50700 C 3.43700 -4.71600 10.15300 O 8.53900 -4.04800 12.58400 H 8.58200 -4.10100 11.64100 O 7.99500 -8.18100 11.42300 H 8.24300 -7.29200 11.22200 CAN ANYBODY PLEASE HELP ME IN GENERATING THE CORRECT OUTPUT FILE, PLEASE HELP ME, REGARDS AMNA KHAN --bcaec502dc22c4b41004d5e67cdc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj48ZGl2PjxkaXY+PGRpdj48ZGl2PmhpLCBhbGw8YnI+PC9kaXY+ aSBhbSB1bmFibGUgdG8gY2FsY3VsYXRlIHRoZSBnYXVzc2lhbiBjaGFyZ2VzICwgaSBhbSBnZXR0 aW5nIHRoZSBmb2xsb3dpbmcgZXJyb3IgPGJyPjxicj48YnI+PGJyPqAqKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKioqKio8YnI+oEdhdXNzaWFuIDAzOqAgeDg2LVdpbjMy LUcwM1JldkIuMDEgMy1NYXItMjAwMzxicj4NCqCgoKCgoKCgoKCgoKCgoKCgIDE3LUZlYi0yMDEz IDxicj6gKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqPGJyPqBE ZWZhdWx0IHJvdXRlOqAgTWF4RGlzaz0yMDAwTUI8YnI+oC0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tPGJyPqAjUHV0IEtleXdvcmRzIEhlcmUsIGNoZWNr IENoYXJnZSBhbmQgTXVsdGlwbGljaXR5Ljxicj4NCqAtLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLTxicj6gIFFQRVJSIC0tLSBBIFNZTlRBWCBFUlJPUiBX QVMgREVURUNURUQgSU4gVEhFIElOUFVUIExJTkUuPGJyPqAjUFVUIEtFWVdPUkRTIEhFUkUsIENI RUNLIENIQVJHRSBBTkQgTVVMPGJyPqAgJiMzOTs8YnI+oExhc3Qgc3RhdGU9JnF1b3Q7R0NMJnF1 b3Q7PGJyPqBUQ3Vyc3I9IDEwMTggTEN1cnNyPaCgoCAxPGJyPg0KoEVycm9yIHRlcm1pbmF0aW9u IHZpYSBMbmsxZSBpbiBDOlxHMDNXXGwxLmV4ZSBhdCBTdW4gRmViIDE3IDEyOjIxOjIzIDIwMTMu PGJyPqBKb2IgY3B1IHRpbWU6oCAwIGRheXOgIDAgaG91cnOgIDAgbWludXRlc6AgMC4wIHNlY29u ZHMuPGJyPqBGaWxlIGxlbmd0aHMgKE1CeXRlcyk6oCBSV0Y9oKCgoKAgNyBJbnQ9oKCgoKAgMCBE MkU9oKCgoKAgMCBDaGs9oKCgoKAgMSBTY3I9oKCgoKAgMTxicj4NCjxicj48YnI+PC9kaXY+bXkg aW5wdXQgZmlsZSBpcyB0aGlzIDxicj4jUHV0IEtleXdvcmRzIEhlcmUsIGNoZWNrIENoYXJnZSBh bmQgTXVsdGlwbGljaXR5Ljxicj48YnI+oEM6XFVzZXJzXGFtYW5cRGVza3RvcFxhLnBkYjxicj48 YnI+MKAgMDxicj5DoKCgoKCgoKCgoCA2LjMzNzAwoKCgoKCgIC0xMi4wNzgwMKCgoKCgoKCgIDku Mzc4MDA8YnI+Q6CgoKCgoKCgoKAgNi45NzYwMKCgoKCgoCAtMTEuNTA4MDCgoKCgoKCgIDEwLjY0 MDAwPGJyPg0KQ6CgoKCgoKCgoKAgNi4wMjEwMKCgoKCgoCAtMTAuODMyMDCgoKCgoKCgIDExLjY0 MzAwPGJyPkOgoKCgoKCgoKCgIDUuMjg0MDCgoKCgoKCgIC05LjcxODAwoKCgoKCgoCAxMC44MzIw MDxicj5DoKCgoKCgoKCgoCA0LjkzMjAwoKCgoKCgoCAtOS45NzcwMKCgoKCgoKCgIDkuNDIyMDA8 YnI+Q6CgoKCgoKCgoKAgNS4zODkwMKCgoKCgoCAtMTEuMDYzMDCgoKCgoKCgoCA4Ljc3NDAwPGJy PkOgoKCgoKCgoKCgIDguMzEzMDCgoKCgoKAgLTExLjU0NzAwoKCgoKCgoCAxMC43NzYwMDxicj4N CkOgoKCgoKCgoKCgIDkuMTAzMDCgoKCgoKAgLTEwLjk4NzAwoKCgoKCgoCAxMS45MjkwMDxicj5D oKCgoKCgoKCgoCA4LjMxMDAwoKCgoKCgIC0xMC4wNDkwMKCgoKCgoKAgMTIuODYwMDA8YnI+Q6Cg oKCgoKCgoKAgNi43ODkwMKCgoKCgoCAtMTAuMzkxMDCgoKCgoKCgIDEyLjk2OTAwPGJyPkOgoKCg oKCgoKCgIDguNTYzMDCgoKCgoKCgIC04LjUzMTAwoKCgoKCgoCAxMi42NzEwMDxicj5DoKCgoKCg oKCgoCA3Ljk3MjAwoKCgoKCgoCAtNy42OTQwMKCgoKCgoKAgMTMuODQzMDA8YnI+DQpDoKCgoKCg oKCgoCA2LjQ0MjAwoKCgoKCgoCAtNy45MjQwMKCgoKCgoKAgMTMuOTEwMDA8YnI+Q6CgoKCgoKCg oKAgNi4wNDYwMKCgoKCgoKAgLTkuNDMwMDCgoKCgoKCgIDEzLjk1OTAwPGJyPkOgoKCgoKCgoKCg IDguNTU5MDCgoKCgoKCgIC02LjI1MTAwoKCgoKCgoCAxMy42MDEwMDxicj5DoKCgoKCgoKCgoCA5 Ljg3MjAwoKCgoKCgoCAtNi41MDMwMKCgoKCgoKAgMTIuODA3MDA8YnI+Q6CgoKCgoKCgoCAxMC4w MDgwMKCgoKCgoKAgLTguMDIyMDCgoKCgoKCgIDEyLjU5NDAwPGJyPg0KT6CgoKCgoKCgoKAgNC44 OTcwMKCgoKCgoKAgLTguNjg1MDCgoKCgoKCgIDExLjM2NzAwPGJyPkOgoKCgoKCgoKCgIDguNTIy MDCgoKCgoKCgIC04LjEyNDAwoKCgoKCgoCAxNS4yNDQwMDxicj5DoKCgoKCgoKCgoCA0LjkzNzAw oKCgoKCgIC0xMS44NjEwMKCgoKCgoKAgMTIuMDY3MDA8YnI+Q6CgoKCgoKCgoKAgNy42NzYwMKCg oKCgoKAgLTUuMDY1MDCgoKCgoKCgIDEzLjA1MjAwPGJyPkOgoKCgoKCgoKCgIDYuNzQ3MDCgoKCg oKCgIC00LjM4MzAwoKCgoKCgoCAxNC4wODUwMDxicj4NCkOgoKCgoKCgoKCgIDYuODIwMDCgoKCg oKCgIC01LjQ0MDAwoKCgoKCgoCAxMS43OTkwMDxicj5PoKCgoKCgoKCgoCA3LjYyMjAwoKCgoKCg oCAtNS41MzEwMKCgoKCgoKAgMTAuNjI3MDA8YnI+Q6CgoKCgoKCgoKAgNy4wOTgwMKCgoKCgoKAg LTUuODc2MDCgoKCgoKCgoCA5LjQxOTAwPGJyPkOgoKCgoKCgoKCgIDUuNjIxMDCgoKCgoKCgIC01 LjcwMjAwoKCgoKCgoKAgOS4yODEwMDxicj5PoKCgoKCgoKCgoCA3LjgyMzAwoKCgoKCgoCAtNi4y NDAwMKCgoKCgoKCgIDguNDk1MDA8YnI+DQpDoKCgoKCgoKCgoCA0LjkxODAwoKCgoKCgoCAtNS4w NDkwMKCgoKCgoKAgMTAuMjM5MDA8YnI+Q6CgoKCgoKCgoKAgNS4wMjEwMKCgoKCgoKAgLTYuMjM0 MDCgoKCgoKCgoCA3Ljk4NDAwPGJyPkOgoKCgoKCgoKCgIDUuNTg5MDCgoKCgoKCgIC00LjU2NDAw oKCgoKCgoCAxMS41MDcwMDxicj5DoKCgoKCgoKCgoCAzLjQzNzAwoKCgoKCgoCAtNC43MTYwMKCg oKCgoKAgMTAuMTUzMDA8YnI+T6CgoKCgoKCgoKAgOC41MzkwMKCgoKCgoKAgLTQuMDQ4MDCgoKCg oKCgIDEyLjU4NDAwPGJyPg0KSKCgoKCgoKCgoKAgOC41ODIwMKCgoKCgoKAgLTQuMTAxMDCgoKCg oKCgIDExLjY0MTAwPGJyPk+goKCgoKCgoKCgIDcuOTk1MDCgoKCgoKCgIC04LjE4MTAwoKCgoKCg oCAxMS40MjMwMDxicj5IoKCgoKCgoKCgoCA4LjI0MzAwoKCgoKCgoCAtNy4yOTIwMKCgoKCgoKAg MTEuMjIyMDA8YnI+PGJyPjxicj48L2Rpdj5DQU4gQU5ZQk9EWSBQTEVBU0UgSEVMUCBNRSBJTiBH RU5FUkFUSU5HIFRIRSBDT1JSRUNUIE9VVFBVVCBGSUxFLCA8YnI+DQo8L2Rpdj48ZGl2PlBMRUFT RSBIRUxQIE1FLCA8YnI+PGJyPjxicj48L2Rpdj48ZGl2Pjxicj48YnI+PC9kaXY+UkVHQVJEUzxi cj48L2Rpdj5BTU5BIEtIQU48YnI+PC9kaXY+DQo= --bcaec502dc22c4b41004d5e67cdc-- From owner-chemistry@ccl.net Sun Feb 17 04:44:01 2013 From: "amna khan amnakhan369^-^gmail.com" To: CCL Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Message-Id: <-48248-130217035103-23564-Tt7RyEhquIZHex2DXXYSFw- -server.ccl.net> X-Original-From: amna khan Content-Type: multipart/alternative; boundary=20cf307c9ac6e9494804d5e7b405 Date: Sun, 17 Feb 2013 13:50:56 +0500 MIME-Version: 1.0 Sent to CCL by: amna khan [amnakhan369^gmail.com] --20cf307c9ac6e9494804d5e7b405 Content-Type: text/plain; charset=ISO-8859-1 my input file is this #Put Keywords Here, check Charge and Multiplicity. C:\Users\aman\Desktop\a.pdb 0 0 C 6.33700 -12.07800 9.37800 C 6.97600 -11.50800 10.64000 C 6.02100 -10.83200 11.64300 C 5.28400 -9.71800 10.83200 C 4.93200 -9.97700 9.42200 C 5.38900 -11.06300 8.77400 C 8.31300 -11.54700 10.77600 C 9.10300 -10.98700 11.92900 C 8.31000 -10.04900 12.86000 C 6.78900 -10.39100 12.96900 C 8.56300 -8.53100 12.67100 C 7.97200 -7.69400 13.84300 C 6.44200 -7.92400 13.91000 C 6.04600 -9.43000 13.95900 C 8.55900 -6.25100 13.60100 C 9.87200 -6.50300 12.80700 C 10.00800 -8.02200 12.59400 O 4.89700 -8.68500 11.36700 C 8.52200 -8.12400 15.24400 C 4.93700 -11.86100 12.06700 C 7.67600 -5.06500 13.05200 C 6.74700 -4.38300 14.08500 C 6.82000 -5.44000 11.79900 O 7.62200 -5.53100 10.62700 C 7.09800 -5.87600 9.41900 C 5.62100 -5.70200 9.28100 O 7.82300 -6.24000 8.49500 C 4.91800 -5.04900 10.23900 C 5.02100 -6.23400 7.98400 C 5.58900 -4.56400 11.50700 C 3.43700 -4.71600 10.15300 O 8.53900 -4.04800 12.58400 H 8.58200 -4.10100 11.64100 O 7.99500 -8.18100 11.42300 H 8.24300 -7.29200 11.22200 On Sun, Feb 17, 2013 at 11:33 AM, Mehdi Esrafili m_esrafili*_*yahoo.com < owner-chemistry%%ccl.net> wrote: > Dear Amna; > would u please send me your input file? The error is most likely due to > your keywords, > > sincerely > Mehdi > > ------------------------------------------------------------------------------------------------------------------------------ > `The man who makes no mistakes does not usually make anything.' > Edward John Phelps (1822-1900) > ------------------------------------------------------------------------------------------------------------------------------ > > Mehdi D. Esrafili, Ph.D. > Assistant Professor of Physical Chemistry > *Current address*: Department of Chemistry, > Faculty of Basic Sciences,University of > Maragheh, Iran. > E-mail 1: m_esrafili{}yahoo.com > E-mail 2: esrafili{}maragheh.ac.ir > > ------------------------------------------------------------------------------------------------------------------------------ > > ------------------------------ > *From:* amna khan amnakhan369[a]gmail.com > *To:* "Esrafili, Mehdi D " > *Sent:* Saturday, February 16, 2013 10:38 PM > *Subject:* CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > > > Sent to CCL by: "amna khan" [amnakhan369*gmail.com] > hi, > > i am new to gaussian 03 > > when i run the software for my input file error comes, sever error 2070 > > and when i checked the output file it says > > i don;t know what type of syntax error i am getting , please help me to > correct thsi and get the proper results > > ********************************************* > Default route: MaxDisk=2000MB > -------------------------------------------------- > #Put Keywords Here, check Charge and Multiplicity. > -------------------------------------------------- > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > #PUT KEYWORDS HERE, CHECK CHARGE AND MUL > ' > Last state="GCL" > TCursr= 1018 LCursr= 1 > Error termination via Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013. > Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > > regards > amna> the strange characters on the top line to the {} sign. You can also> > E-mail to subscribers: CHEMISTRY{}ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use> > **> **> > > > > --20cf307c9ac6e9494804d5e7b405 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
my input file is this
#Put Keywords Here, check Charge= and Multiplicity.

=A0C:\Users\aman\Desktop\a.pdb

0=A0 0
C= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.33700=A0=A0=A0=A0=A0=A0 -12.07800=A0=A0=A0= =A0=A0=A0=A0=A0 9.37800
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.97600=A0=A0=A0= =A0=A0=A0 -11.50800=A0=A0=A0=A0=A0=A0=A0 10.64000
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.02100=A0=A0=A0=A0=A0=A0 -10.83200=A0=A0= =A0=A0=A0=A0=A0 11.64300
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 5.28400=A0=A0= =A0=A0=A0=A0=A0 -9.71800=A0=A0=A0=A0=A0=A0=A0 10.83200
C=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 4.93200=A0=A0=A0=A0=A0=A0=A0 -9.97700=A0=A0=A0=A0=A0=A0=A0= =A0 9.42200
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 5.38900=A0=A0=A0=A0=A0=A0 -1= 1.06300=A0=A0=A0=A0=A0=A0=A0=A0 8.77400
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.31300=A0=A0=A0=A0=A0=A0 -11.54700=A0=A0= =A0=A0=A0=A0=A0 10.77600
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 9.10300=A0=A0=A0=A0=A0=A0 -10.98700=A0=A0= =A0=A0=A0=A0=A0 11.92900
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.31000=A0=A0= =A0=A0=A0=A0 -10.04900=A0=A0=A0=A0=A0=A0=A0 12.86000
C=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 6.78900=A0=A0=A0=A0=A0=A0 -10.39100=A0=A0=A0=A0=A0=A0=A0 12.96= 900
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.56300=A0=A0=A0=A0=A0=A0=A0 -8.5310= 0=A0=A0=A0=A0=A0=A0=A0 12.67100
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.97200=A0=A0=A0=A0=A0=A0=A0 -7.69400=A0=A0= =A0=A0=A0=A0=A0 13.84300
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.44200=A0=A0=A0=A0=A0=A0=A0 -7.92400=A0=A0= =A0=A0=A0=A0=A0 13.91000
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.04600=A0=A0= =A0=A0=A0=A0=A0 -9.43000=A0=A0=A0=A0=A0=A0=A0 13.95900
C=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 8.55900=A0=A0=A0=A0=A0=A0=A0 -6.25100=A0=A0=A0=A0=A0=A0=A0 = 13.60100
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 9.87200=A0=A0=A0=A0=A0=A0=A0 -6= .50300=A0=A0=A0=A0=A0=A0=A0 12.80700
C=A0=A0=A0=A0=A0=A0=A0=A0=A0 10.00800=A0=A0=A0=A0=A0=A0=A0 -8.02200=A0=A0= =A0=A0=A0=A0=A0 12.59400
O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.89700=A0=A0=A0=A0=A0=A0=A0 -8.68500=A0=A0= =A0=A0=A0=A0=A0 11.36700
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.52200=A0=A0= =A0=A0=A0=A0=A0 -8.12400=A0=A0=A0=A0=A0=A0=A0 15.24400
C=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 4.93700=A0=A0=A0=A0=A0=A0 -11.86100=A0=A0=A0=A0=A0=A0=A0 12= .06700
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.67600=A0=A0=A0=A0=A0=A0=A0 -5.0= 6500=A0=A0=A0=A0=A0=A0=A0 13.05200
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.74700=A0=A0=A0=A0=A0=A0=A0 -4.38300=A0=A0= =A0=A0=A0=A0=A0 14.08500
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.82000=A0=A0=A0=A0=A0=A0=A0 -5.44000=A0=A0= =A0=A0=A0=A0=A0 11.79900
O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.62200=A0=A0= =A0=A0=A0=A0=A0 -5.53100=A0=A0=A0=A0=A0=A0=A0 10.62700
C=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 7.09800=A0=A0=A0=A0=A0=A0=A0 -5.87600=A0=A0=A0=A0=A0=A0=A0= =A0 9.41900
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 5.62100=A0=A0=A0=A0=A0=A0=A0= -5.70200=A0=A0=A0=A0=A0=A0=A0=A0 9.28100
O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.82300=A0=A0=A0=A0=A0=A0=A0 -6.24000=A0=A0= =A0=A0=A0=A0=A0=A0 8.49500
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.91800=A0=A0=A0=A0=A0=A0=A0 -5.04900=A0=A0= =A0=A0=A0=A0=A0 10.23900
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 5.02100=A0=A0= =A0=A0=A0=A0=A0 -6.23400=A0=A0=A0=A0=A0=A0=A0=A0 7.98400
C=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 5.58900=A0=A0=A0=A0=A0=A0=A0 -4.56400=A0=A0=A0=A0=A0=A0= =A0 11.50700
C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 3.43700=A0=A0=A0=A0=A0=A0= =A0 -4.71600=A0=A0=A0=A0=A0=A0=A0 10.15300
O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.53900=A0=A0=A0=A0=A0=A0=A0 -4.04800=A0=A0= =A0=A0=A0=A0=A0 12.58400
H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.58200=A0=A0=A0=A0=A0=A0=A0 -4.10100=A0=A0= =A0=A0=A0=A0=A0 11.64100
O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.99500=A0=A0= =A0=A0=A0=A0=A0 -8.18100=A0=A0=A0=A0=A0=A0=A0 11.42300
H=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 8.24300=A0=A0=A0=A0=A0=A0=A0 -7.29200=A0=A0=A0=A0=A0=A0=A0 = 11.22200


On Sun, Feb 17, 2013 at 11:33 AM, Mehdi Esrafili m_esrafili*_*yahoo.com <owner-chemistry%%ccl.net> wrote:
Dear Amna;
would u please send me your input file? The error is most likely due = to your keywords,
=A0
sincerely
Mehdi
= ---------------------------------------------------------------------------= ---------------------------------------------------=A0=A0
`The= man who makes no mistakes does not usually make anything.'
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)
----= ---------------------------------------------------------------------------= -----------------------------------------------
Mehdi D. Esrafili, Ph.D= .
Assi= stant Professor of Physical Chemistry=A0
Current address:=A0Depar= tment of Chemistry,
Faculty of Basic Sciences,University of=
Mara= gheh, Iran.
E-mail 1: m_esrafili{}yah= oo.com
E-mail 2: esrafili{}maragheh.ac.ir
----------------------------= ---------------------------------------------------------------------------= -----------------------

From: amna khan amnakhan36= 9[a]gmail.com <owner-= chemistry{}ccl.net>
= To: "Esrafili, Mehdi D= " <m_esrafili{}yaho= o.com>
Sent: Saturday, February 16= , 2013 10:38 PM
Subject:= CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.


Sent to CCL by: "amna=A0 khan" [amnakhan369*gmail.com]
hi,

i am new to gaus= sian 03

when i run the software for my input file error comes, seve= r error 2070

and when i checked the output file it says

i don;t know what typ= e of syntax error i am getting , please help me to correct thsi and get the= proper results

*********************************************
Default route:=A0 MaxDisk=3D2000MB
-----------------------------------= ---------------
#Put Keywords Here, check Charge and Multiplicity.
= --------------------------------------------------
=A0 QPERR --- A SYNTA= X ERROR WAS DETECTED IN THE INPUT LINE.
#PUT KEYWORDS HERE, CHECK CHARGE AND MUL
=A0 '
Last state=3D&qu= ot;GCL"
TCursr=3D 1018 LCursr=3D=A0 =A0 1
Error termination vi= a Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013.
Job cpu time:=A0= 0 days=A0 0 hours=A0 0 minutes=A0 0.0 seconds.
File lengths (MBytes):=A0 RWF=3D=A0 =A0 =A0 7 Int=3D=A0 =A0 =A0 0 D2E=3D=A0 =A0 =A0 0 C= hk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1


regards
amna


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<= /div> --20cf307c9ac6e9494804d5e7b405-- From owner-chemistry@ccl.net Sun Feb 17 06:22:00 2013 From: "Ambrish K Srivastava ambrishphysics-*-gmail.com" To: CCL Subject: CCL:G: syntax error in .out file Message-Id: <-48249-130217061920-2320-7VCiMKyOU5Z0Vu1vOITiZg(_)server.ccl.net> X-Original-From: Ambrish K Srivastava Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 17 Feb 2013 16:49:10 +0530 MIME-Version: 1.0 Sent to CCL by: Ambrish K Srivastava [ambrishphysics~~gmail.com] Hi Amna, The first line of your input "0 0" is creating problem here. I guess it represents charge and multiplicity. If I am right, then you must feed correct multiplicity. Multiplicity here is actually spin multiplicity (2S+1) or (n+1) n is no. of unpaired electrons. Enter the correct multiplicity and try.. Hope this helps! Ambrish K. Srivastava On 2/17/13, amna khan amnakhan369:-:gmail.com wrote: > hi, all > i am unable to calculate the gaussian charges , i am getting the following > error > > > > ********************************************* > Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 > 17-Feb-2013 > ********************************************* > Default route: MaxDisk=2000MB > -------------------------------------------------- > #Put Keywords Here, check Charge and Multiplicity. > -------------------------------------------------- > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > #PUT KEYWORDS HERE, CHECK CHARGE AND MUL > ' > Last state="GCL" > TCursr= 1018 LCursr= 1 > Error termination via Lnk1e in C:\G03W\l1.exe at Sun Feb 17 12:21:23 2013. > Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > > my input file is this > #Put Keywords Here, check Charge and Multiplicity. > > C:\Users\aman\Desktop\a.pdb > > 0 0 > C 6.33700 -12.07800 9.37800 > C 6.97600 -11.50800 10.64000 > C 6.02100 -10.83200 11.64300 > C 5.28400 -9.71800 10.83200 > C 4.93200 -9.97700 9.42200 > C 5.38900 -11.06300 8.77400 > C 8.31300 -11.54700 10.77600 > C 9.10300 -10.98700 11.92900 > C 8.31000 -10.04900 12.86000 > C 6.78900 -10.39100 12.96900 > C 8.56300 -8.53100 12.67100 > C 7.97200 -7.69400 13.84300 > C 6.44200 -7.92400 13.91000 > C 6.04600 -9.43000 13.95900 > C 8.55900 -6.25100 13.60100 > C 9.87200 -6.50300 12.80700 > C 10.00800 -8.02200 12.59400 > O 4.89700 -8.68500 11.36700 > C 8.52200 -8.12400 15.24400 > C 4.93700 -11.86100 12.06700 > C 7.67600 -5.06500 13.05200 > C 6.74700 -4.38300 14.08500 > C 6.82000 -5.44000 11.79900 > O 7.62200 -5.53100 10.62700 > C 7.09800 -5.87600 9.41900 > C 5.62100 -5.70200 9.28100 > O 7.82300 -6.24000 8.49500 > C 4.91800 -5.04900 10.23900 > C 5.02100 -6.23400 7.98400 > C 5.58900 -4.56400 11.50700 > C 3.43700 -4.71600 10.15300 > O 8.53900 -4.04800 12.58400 > H 8.58200 -4.10100 11.64100 > O 7.99500 -8.18100 11.42300 > H 8.24300 -7.29200 11.22200 > > > CAN ANYBODY PLEASE HELP ME IN GENERATING THE CORRECT OUTPUT FILE, > PLEASE HELP ME, > > > > > REGARDS > AMNA KHAN > -- *Ambrish K. Srivastava CSIR Junior Research Fellow Department of Physics University of Lucknow Lucknow, India-226007* From owner-chemistry@ccl.net Sun Feb 17 08:54:00 2013 From: "DAR MANZOOR manndar22 * gmail.com" To: CCL Subject: CCL:G: syntax error in .out file Message-Id: <-48250-130217052301-13115-F3Ylk8zQagdUMdO6XE5u3g-.-server.ccl.net> X-Original-From: DAR MANZOOR Content-Type: multipart/alternative; boundary=047d7b621e9cd08c2904d5e8fcce Date: Sun, 17 Feb 2013 15:52:37 +0530 MIME-Version: 1.0 Sent to CCL by: DAR MANZOOR [manndar22*o*gmail.com] --047d7b621e9cd08c2904d5e8fcce Content-Type: text/plain; charset=ISO-8859-1 Dear Amna, Ur input file should be something like this. %chk=adenine.chk # opt=calcfc freq rpbepbe/dzvp guess=huckel Title Card Required 0 1 C 6.33700 -12.07800 9.37800 C 6.97600 -11.50800 10.64000 C 6.02100 -10.83200 11.64300 C 5.28400 -9.71800 10.83200 C 4.93200 -9.97700 9.42200 C 5.38900 -11.06300 8.77400 C 8.31300 -11.54700 10.77600 C 9.10300 -10.98700 11.92900 C 8.31000 -10.04900 12.86000 C 6.78900 -10.39100 12.96900 C 8.56300 -8.53100 12.67100 C 7.97200 -7.69400 13.84300 C 6.44200 -7.92400 13.91000 C 6.04600 -9.43000 13.95900 C 8.55900 -6.25100 13.60100 C 9.87200 -6.50300 12.80700 C 10.00800 -8.02200 12.59400 O 4.89700 -8.68500 11.36700 C 8.52200 -8.12400 15.24400 C 4.93700 -11.86100 12.06700 C 7.67600 -5.06500 13.05200 C 6.74700 -4.38300 14.08500 C 6.82000 -5.44000 11.79900 O 7.62200 -5.53100 10.62700 C 7.09800 -5.87600 9.41900 C 5.62100 -5.70200 9.28100 O 7.82300 -6.24000 8.49500 C 4.91800 -5.04900 10.23900 C 5.02100 -6.23400 7.98400 C 5.58900 -4.56400 11.50700 C 3.43700 -4.71600 10.15300 O 8.53900 -4.04800 12.58400 H 8.58200 -4.10100 11.64100 O 7.99500 -8.18100 11.42300 H 8.24300 -7.29200 11.22200 I think this will probably help. On Sun, Feb 17, 2013 at 12:53 PM, amna khan amnakhan369:-:gmail.com < owner-chemistry(~)ccl.net> wrote: > hi, all > i am unable to calculate the gaussian charges , i am getting the following > error > > > > ********************************************* > Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 > 17-Feb-2013 > ********************************************* > Default route: MaxDisk=2000MB > -------------------------------------------------- > #Put Keywords Here, check Charge and Multiplicity. > -------------------------------------------------- > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > #PUT KEYWORDS HERE, CHECK CHARGE AND MUL > ' > Last state="GCL" > TCursr= 1018 LCursr= 1 > Error termination via Lnk1e in C:\G03W\l1.exe at Sun Feb 17 12:21:23 2013. > Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > > my input file is this > #Put Keywords Here, check Charge and Multiplicity. > > C:\Users\aman\Desktop\a.pdb > > 0 0 > C 6.33700 -12.07800 9.37800 > C 6.97600 -11.50800 10.64000 > C 6.02100 -10.83200 11.64300 > C 5.28400 -9.71800 10.83200 > C 4.93200 -9.97700 9.42200 > C 5.38900 -11.06300 8.77400 > C 8.31300 -11.54700 10.77600 > C 9.10300 -10.98700 11.92900 > C 8.31000 -10.04900 12.86000 > C 6.78900 -10.39100 12.96900 > C 8.56300 -8.53100 12.67100 > C 7.97200 -7.69400 13.84300 > C 6.44200 -7.92400 13.91000 > C 6.04600 -9.43000 13.95900 > C 8.55900 -6.25100 13.60100 > C 9.87200 -6.50300 12.80700 > C 10.00800 -8.02200 12.59400 > O 4.89700 -8.68500 11.36700 > C 8.52200 -8.12400 15.24400 > C 4.93700 -11.86100 12.06700 > C 7.67600 -5.06500 13.05200 > C 6.74700 -4.38300 14.08500 > C 6.82000 -5.44000 11.79900 > O 7.62200 -5.53100 10.62700 > C 7.09800 -5.87600 9.41900 > C 5.62100 -5.70200 9.28100 > O 7.82300 -6.24000 8.49500 > C 4.91800 -5.04900 10.23900 > C 5.02100 -6.23400 7.98400 > C 5.58900 -4.56400 11.50700 > C 3.43700 -4.71600 10.15300 > O 8.53900 -4.04800 12.58400 > H 8.58200 -4.10100 11.64100 > O 7.99500 -8.18100 11.42300 > H 8.24300 -7.29200 11.22200 > > > CAN ANYBODY PLEASE HELP ME IN GENERATING THE CORRECT OUTPUT FILE, > PLEASE HELP ME, > > > > > REGARDS > AMNA KHAN > --047d7b621e9cd08c2904d5e8fcce Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 RGVhciBBbW5hLDxkaXY+PGJyPjwvZGl2PjxkaXY+VXIgaW5wdXQgZmlsZSBzaG91bGQgYmUgc29t ZXRoaW5nIGxpa2UgdGhpcy48L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2PjxkaXY+JWNoaz1hZGVu aW5lLmNoazwvZGl2PjxkaXY+IyBvcHQ9Y2FsY2ZjIGZyZXEgcnBiZXBiZS9kenZwIGd1ZXNzPWh1 Y2tlbKA8L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2PlRpdGxlIENhcmQgUmVxdWlyZWQ8L2Rpdj4N CjxkaXY+PGJyPjwvZGl2PjxkaXY+MCAxPC9kaXY+PGRpdj5DIKAgoCCgIKAgoCA2LjMzNzAwIKAg oCCgIC0xMi4wNzgwMCCgIKAgoCCgIDkuMzc4MDA8L2Rpdj48ZGl2PkMgoCCgIKAgoCCgIDYuOTc2 MDAgoCCgIKAgLTExLjUwODAwIKAgoCCgIKAxMC42NDAwMDwvZGl2PjxkaXY+QyCgIKAgoCCgIKAg Ni4wMjEwMCCgIKAgoCAtMTAuODMyMDAgoCCgIKAgoDExLjY0MzAwPC9kaXY+PGRpdj5DIKAgoCCg 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sergio.manzetti-,-gmx.com" To: CCL Subject: CCL: Question on S6 axis in ethanol Message-Id: <-48251-130217053914-23356-d+AWwi+JC4K7+KPGADzFbQ{:}server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary122501361097541216690" Date: Sun, 17 Feb 2013 11:39:00 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti::gmx.com] --========GMXBoundary122501361097541216690 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Thanks, I will look up this reference. Sergio ----- Original Message ----- > From: Errol Lewars elewars^trentu.ca Sent: 02/16/13 06:32 PM To: Manzetti, Sergio Subject: CCL: Question on S6 axis in ethanol Sent to CCL by: Errol Lewars [elewars(~)trentu.ca] "The" point group of ethanol is not quite right. The molecule has three conformations (stationary points on the potential energy surface): two gauche C1 enantiomers (equienergetic of course), an anti Cs, and (a transition state) a syn Cs. Finding the C1-anti-Cs energy difference is a subtle challenge: K. Kahn, T. C. Bruice, ChemPhysChem, 2005, 6, 487-495. E. Lewars == Daniel Chaves Claudino dclaudino::ufl.edu wrote: > Sent to CCL by: "Daniel Chaves Claudino" [dclaudino##ufl.edu] > Dear Sergio, > this plane is not a symmetry operation, as you can see that by reflecting the > molecule through it, one does not end up with an indistinguishable species. > For an S6 symmetry operation, one needs both a C6 axis and an h plane > perpendicular to it. Ethanol has none of those symmetry operations. As a matter > of fact, the only h plane is the one that passes through C-C, C-O and O-H bonds, > which means it is not perpendicular to the C-C bond and it has no rotation axis, > as can be easily seen on a 3-D representation of this molecule and on Cs > character table. > Best, > > Daniel > > >> "Sergio Manzetti sergio.manzetti,gmx.com" wrote: >> >> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com] >> --========GMXBoundary6537136101513498283 >> Content-Type: text/plain; charset="utf-8" >> Content-Transfer-Encoding: 8bit >> >> Dear all, the point group of ethanol is seemingly a Cs group. However I am not > sure if this allows the inclusion of a S6 axis in the molecule. >> If the molecule is reflected about a perpendicular plane to the C-C axis, one > gets a S6 axis. >> Is this an incorrect or correct observation of the existence of a Sn axis in > ethanol? >> Best wishes >> >> Sergiohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary122501361097541216690 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Thanks, = I will look up this reference.

Sergio

=C2=A0

----- Original= Message -----

From: Errol = Lewars elewars^trentu.ca

Se= nt: 02/16/13 06:32 PM

To: M= anzetti, Sergio

Su= bject: CCL: Question on S6 axis in ethanol

=C2=A0
Sent to CCL by: Errol Lewars [elewars(~)trentu.ca]=20
"The" point group of ethanol is not quite right. The molecule has three=20
conformations (stationary points on the potential energy surface):=20
two gauche C1 enantiomers (equienergetic of course), an anti Cs, and (a=20
transition state) a syn Cs. Finding the C1-anti-Cs energy difference is=20
a subtle challenge: K. Kahn, T. C. Bruice, ChemPhysChem, 2005, 6, 487-495.=
=20

E. Lewars=20
=3D=3D=20


Daniel Chaves Claudino dclaudino::ufl.edu wrote:=20
> Sent to CCL by: "Daniel Chaves Claudino" [dclaudino##ufl.edu]=20
> Dear Sergio,=20
> this plane is not a symmetry operation, as you can see that by reflect=
ing the=20
> molecule through it, one does not end up with an indistinguishable spe=
cies.=20
> For an S6 symmetry operation, one needs both a C6 axis and an h plane=
=20
> perpendicular to it. Ethanol has none of those symmetry operations. As=
 a matter=20
> of fact, the only h plane is the one that passes through C-C, C-O and =
O-H bonds,=20
> which means it is not perpendicular to the C-C bond and it has no rota=
tion axis,=20
> as can be easily seen on a 3-D representation of this molecule and on =
Cs=20
> character table.=20
> Best,=20
>=20
> Daniel=20
>=20
>=20
>> "Sergio Manzetti sergio.manzetti,gmx.com"  wrote:=20
>>=20
>> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti#%#gmx.com]=20
>> --=3D=3D=3D=3D=3D=3D=3D=3DGMXBoundary6537136101513498283=20
>> Content-Type: text/plain; charset=3D"utf-8"=20
>> Content-Transfer-Encoding: 8bit=20
>>=20
>> Dear all, the point group of ethanol is seemingly a Cs group. Howe=
ver I am not=20
> sure if this allows the inclusion of a S6 axis in the molecule.=20
>> If the molecule is reflected about a perpendicular plane to the C-=
C axis, one=20
> gets a S6 axis.=20
>> Is this an incorrect or correct observation of the existence of a =
Sn axis in=20
> ethanol?=20
>> Best wishes=20
>>=20
>> Sergio>=20
>=20



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=C2=A0

--========GMXBoundary122501361097541216690-- From owner-chemistry@ccl.net Sun Feb 17 10:04:00 2013 From: "Mehdi Esrafili m_esrafili{=}yahoo.com" To: CCL Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Message-Id: <-48252-130217075846-1999-iZl89DEAgTRr054uam0rDA[*]server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="397762125-950101638-1361105919=:2916" Date: Sun, 17 Feb 2013 04:58:39 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili|yahoo.com] --397762125-950101638-1361105919=:2916 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Amna;=0AYou should put method (e.g. Hartree-Fock, DFT, MP2, ....), bas= is set and the keyword you want to use (e.g. Opt, Freq, NMR, Pop, ....). Mo= reover, you should specify charge of your system ( I guess this is zero) an= d multiplicity (e.g. 1). You may have a look into Gaussian Help for instruc= tion of an input file. This is an input file for your molecule that optimiz= ed the structure using B3LYP density functional and 6-31G* basis set.=A0 = =0A=0A=0A=0A# B3LYP/6-31G*=A0 opt=0A=0A0=A0 1=0AC=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 6.33700=A0=A0=A0=A0=A0=A0 -12.07800=A0=A0=A0=A0=A0=A0=A0=A0 9.37800= =0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.97600=A0=A0=A0=A0=A0=A0 -11.50800=A0= =A0=A0=A0=A0=A0=A0 10.64000=0A.=0A.=0A.=0A.=0Abets regards=0AMehdi=0A=0A---= ---------------------------------------------------------------------------= ------------------------------------------------=A0=A0=0A`The man who makes= no mistakes does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Ed= ward John Phelps (1822-1900)=0A--------------------------------------------= ---------------------------------------------------------------------------= ------- =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemi= stry=A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic S= ciences,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili^^^yahoo.com=0A= E-mail 2: esrafili^^^maragheh.ac.ir=0A---------------------------------------= ---------------------------------------------------------------------------= ------------ =0A=0A=0A________________________________=0A From: amna khan a= mnakhan369^-^gmail.com =0ATo: "Esrafili, Mehdi D -= id#3za-" =0ASent: Sunday, February 17, 2013 12:20 PM= =0ASubject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.=0A =0A=0A= my input file is this =0A#Put Keywords Here, check Charge and Multiplicity.= =0A=0A=A0C:\Users\aman\Desktop\a.pdb=0A=0A0=A0 0=0AC=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 6.33700=A0=A0=A0=A0=A0=A0 -12.07800=A0=A0=A0=A0=A0=A0=A0=A0 9.378= 00=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.97600=A0=A0=A0=A0=A0=A0 -11.50800=A0= =A0=A0=A0=A0=A0=A0 10.64000=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.02100=A0=A0= =A0=A0=A0=A0 -10.83200=A0=A0=A0=A0=A0=A0=A0 11.64300=0AC=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 5.28400=A0=A0=A0=A0=A0=A0=A0 -9.71800=A0=A0=A0=A0=A0=A0=A0 10.= 83200=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4.93200=A0=A0=A0=A0=A0=A0=A0 -9.977= 00=A0=A0=A0=A0=A0=A0=A0=A0 9.42200=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 5.3890= 0=A0=A0=A0=A0=A0=A0 -11.06300=A0=A0=A0=A0=A0=A0=A0=A0 8.77400=0AC=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 8.31300=A0=A0=A0=A0=A0=A0 -11.54700=A0=A0=A0=A0=A0=A0= =A0 10.77600=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 9.10300=A0=A0=A0=A0=A0=A0 -1= 0.98700=A0=A0=A0=A0=A0=A0=A0 11.92900=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.3= 1000=A0=A0=A0=A0=A0=A0 -10.04900=A0=A0=A0=A0=A0=A0=A0 12.86000=0AC=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 6.78900=A0=A0=A0=A0=A0=A0 -10.39100=A0=A0=A0=A0=A0=A0= =A0 12.96900=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.56300=A0=A0=A0=A0=A0=A0=A0= -8.53100=A0=A0=A0=A0=A0=A0=A0 12.67100=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7= .97200=A0=A0=A0=A0=A0=A0=A0 -7.69400=A0=A0=A0=A0=A0=A0=A0 13.84300=0AC=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 6.44200=A0=A0=A0=A0=A0=A0=A0 -7.92400=A0=A0=A0= =A0=A0=A0=A0 13.91000=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.04600=A0=A0=A0=A0= =A0=A0=A0 -9.43000=A0=A0=A0=A0=A0=A0=A0 13.95900=0AC=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 8.55900=A0=A0=A0=A0=A0=A0=A0 -6.25100=A0=A0=A0=A0=A0=A0=A0 13.601= 00=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 9.87200=A0=A0=A0=A0=A0=A0=A0 -6.50300= =A0=A0=A0=A0=A0=A0=A0 12.80700=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0 10.00800=A0= =A0=A0=A0=A0=A0=A0 -8.02200=A0=A0=A0=A0=A0=A0=A0 12.59400=0AO=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 4.89700=A0=A0=A0=A0=A0=A0=A0 -8.68500=A0=A0=A0=A0=A0=A0= =A0 11.36700=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.52200=A0=A0=A0=A0=A0=A0=A0= -8.12400=A0=A0=A0=A0=A0=A0=A0 15.24400=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 4= .93700=A0=A0=A0=A0=A0=A0 -11.86100=A0=A0=A0=A0=A0=A0=A0 12.06700=0AC=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 7.67600=A0=A0=A0=A0=A0=A0=A0 -5.06500=A0=A0=A0=A0= =A0=A0=A0 13.05200=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6.74700=A0=A0=A0=A0=A0= =A0=A0 -4.38300=A0=A0=A0=A0=A0=A0=A0 14.08500=0AC=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 6.82000=A0=A0=A0=A0=A0=A0=A0 -5.44000=A0=A0=A0=A0=A0=A0=A0 11.79900= =0AO=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.62200=A0=A0=A0=A0=A0=A0=A0 -5.53100=A0= =A0=A0=A0=A0=A0=A0 10.62700=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.09800=A0=A0= =A0=A0=A0=A0=A0 -5.87600=A0=A0=A0=A0=A0=A0=A0=A0 9.41900=0AC=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 5.62100=A0=A0=A0=A0=A0=A0=A0 -5.70200=A0=A0=A0=A0=A0=A0=A0= =A0 9.28100=0AO=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 7.82300=A0=A0=A0=A0=A0=A0=A0 = -6.24000=A0=A0=A0=A0=A0=A0=A0=A0 8.49500=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 4.91800=A0=A0=A0=A0=A0=A0=A0 -5.04900=A0=A0=A0=A0=A0=A0=A0 10.23900=0AC=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 5.02100=A0=A0=A0=A0=A0=A0=A0 -6.23400=A0=A0=A0= =A0=A0=A0=A0=A0 7.98400=0AC=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 5.58900=A0=A0=A0= =A0=A0=A0=A0 -4.56400=A0=A0=A0=A0=A0=A0=A0 11.50700=0AC=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 3.43700=A0=A0=A0=A0=A0=A0=A0 -4.71600=A0=A0=A0=A0=A0=A0=A0 10.= 15300=0AO=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.53900=A0=A0=A0=A0=A0=A0=A0 -4.048= 00=A0=A0=A0=A0=A0=A0=A0 12.58400=0AH=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.58200= =A0=A0=A0=A0=A0=A0=A0 -4.10100=A0=A0=A0=A0=A0=A0=A0 11.64100=0AO=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 7.99500=A0=A0=A0=A0=A0=A0=A0 -8.18100=A0=A0=A0=A0=A0= =A0=A0 11.42300=0AH=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 8.24300=A0=A0=A0=A0=A0=A0= =A0 -7.29200=A0=A0=A0=A0=A0=A0=A0 11.22200=0A=0A=0A=0A=0AOn Sun, Feb 17, 20= 13 at 11:33 AM, Mehdi Esrafili m_esrafili*_*yahoo.com wrote:=0A=0ADear Amna;=0A>would u please send me your input file? Th= e error is most likely due to your keywords, =0A>=A0=0A>sincerely =0A>Mehdi= =0A>=0A>-------------------------------------------------------------------= -----------------------------------------------------------=A0=A0=0A>`The m= an who makes no mistakes does not usually make anything.'=0A>=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A>----------------------------= ---------------------------------------------------------------------------= ----------------------- =0A>Mehdi D. Esrafili, Ph.D.=0A>Assistant Professor= of Physical Chemistry=A0=0A>Current address:=A0Department of Chemistry, = =0A>Faculty of Basic Sciences,University of=0A>Maragheh, Iran. =0A>E-mail 1= :m_esrafili{}yahoo.com=0A>E-mail 2: esrafili{}maragheh.ac.ir=0A>-----------= ---------------------------------------------------------------------------= ---------------------------------------- =0A>=0A>=0A>=0A>__________________= ______________=0A> From: amna khan amnakhan369[a]gmail.com =0A>To: "Esrafili, Mehdi D " =0A>Sent: Sa= turday, February 16, 2013 10:38 PM=0A>Subject: CCL:G: A SYNTAX ERROR WAS DE= TECTED IN THE INPUT LINE.=0A> =0A>=0A>=0A>Sent to CCL by: "amna=A0 khan" [a= mnakhan369*gmail.com]=0A>hi,=0A>=0A>i am new to gaussian 03 =0A>=0A>when i = run the software for my input file error comes, sever error 2070=0A>=0A>and= when i checked the output file it says=0A>=0A>i don;t know what type of sy= ntax error i am getting , please help me to correct thsi and get the proper= results=0A>=0A>*********************************************=0A>Default ro= ute:=A0 MaxDisk=3D2000MB=0A>-----------------------------------------------= ---=0A>#Put Keywords Here, check Charge and Multiplicity.=0A>--------------= ------------------------------------=0A>=A0 QPERR --- A SYNTAX ERROR WAS DE= TECTED IN THE INPUT LINE.=0A>#PUT KEYWORDS HERE, CHECK CHARGE AND MUL=0A>= =A0 '=0A>Last state=3D"GCL"=0A>TCursr=3D 1018 LCursr=3D=A0 =A0 1=0A>Error t= ermination via Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013.=0A>Job = cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 0.0 seconds.=0A>File lengths= =0A (MBytes):=A0 RWF=3D=A0 =A0 =A0 7 Int=3D=A0 =A0 =A0 0 D2E=3D=A0 =A0 =A0 = 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1=0A>=0A>=0A>regards=0A>amna=0A>=0A= >=0A>=0A>-=3D This is automatically added to each message by the mailing sc= ript =3D-=0A>To recover the email address of the author of the message, ple= ase change=0A>the strange characters on the top line to the {} sign. You ca= n also=0A>=0A>=0A>E-mail to subscribers: CHEMISTRY{}ccl.net or use:=0A>=A0 = =A0 =A0=0A>=0A>E-mail to ad= ministrators: CHEMISTRY-REQUEST{}ccl.net or use=0A>=A0 =A0 =A0 http://www.c= cl.net/cgi-bin/ccl/send_ccl_message=0A>=0A>=A0 =A0 =A0 http://www.ccl.net/c= hemistry/sub_unsub.shtml=0A>=0A>Before posting, check wait time at: http://= www.ccl.net=0A>=0A>Conferences: http://server.ccl.net/chemistry/announcemen= ts/conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemistry/search= ccl/index.shtml=0A>=0A>=A0 =A0 =A0=0A>=0A>R= TFI: http://www.ccl.net/chemistry/aboutccl/instructions/=0A>=0A>=0A>=0A>=0A= > --397762125-950101638-1361105919=:2916 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Amna;
You s= hould put method (e.g. Hartree-Fock, DFT, MP2, ....), basis set and the key= word you want to use (e.g. Opt, Freq, NMR, Pop, ....). Moreover, you should= specify charge of your system ( I guess this is zero) and multiplicity (e.= g. 1). You may have a look into Gaussian Help for instruction of an input f= ile. This is an input file for your molecule that optimized the structure u= sing B3LYP density functional and 6-31G* basis set. 


= # B3LYP/6-31G*  opt

0  1
C     = ;      6.33700      = -12.07800         9.37800
C&nbs= p;          6.97600  = ;     -11.50800        10.64000
..
.
.
bets regards
Mehdi
-------------------------------= ---------------------------------------------------------------------------= --------------------  
`The man who makes no mistakes doe= s not usually make anything.'
      &= nbsp;           &nbs= p;            &= nbsp;  Edward John Phelps (1822-1900)
---------------------------------------------------------------= ---------------------------------------------------------------
Mehdi D= . Esrafili, Ph.D.
Assistant Professor of Physical Chemistry Current address: Department of Chemistry,
<= font face=3D"times new roman, new york, times, serif" size=3D"4">Faculty of= Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_esrafili^^^yahoo.com
E-mail 2: esrafili^^^maragheh.ac.ir
----------------------------------------------------= --------------------------------------------------------------------------<= /font>

From: amna khan amnakhan369^-^gmail.com= <owner-chemistry^^^ccl.net>
= To: "Esrafili, Mehdi D " <m_esrafili^^^yahoo.com> Sent: Sunday, February = 17, 2013 12:20 PM
Subject:= CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.

=0A
my input file is this
#Put Keywords Her= e, check Charge and Multiplicity.

 C:\Users\aman\Desktop\a.pdb<= br>
0  0
C         =   6.33700       -12.07800  &nb= sp;      9.37800
C     = ;      6.97600      = -11.50800        10.64000
=0A=0AC&nb= sp;          6.02100 &nbs= p;     -10.83200      &nb= sp; 11.64300
C         &nbs= p; 5.28400        -9.71800  &n= bsp;     10.83200
C     &nb= sp;     4.93200      &nbs= p; -9.97700         9.42200
C&nb= sp;          5.38900 &nbs= p;     -11.06300      &nb= sp;  8.77400
=0AC        &n= bsp;  8.31300       -11.54700  = ;      10.77600
=0AC    &nb= sp;      9.10300     &nbs= p; -10.98700        11.92900
C &= nbsp;         8.31000  &n= bsp;    -10.04900        = 12.86000
C           6= .78900       -10.39100    = ;    12.96900
C       =     8.56300        -8.531= 00        12.67100
=0AC  &n= bsp;        7.97200   &nb= sp;    -7.69400        13= .84300
=0AC           = 6.44200        -7.92400   = ;     13.91000
C      =      6.04600        = -9.43000        13.95900
C  = ;         8.55900   =      -6.25100       = 13.60100
C           = 9.87200        -6.50300   = ;     12.80700
=0AC     &nb= sp;    10.00800        -8= .02200        12.59400
=0AO &nbs= p;         4.89700   = ;     -8.68500       = ; 11.36700
C          = 8.52200        -8.12400  &nbs= p;     15.24400
C      = ;     4.93700       -11.8= 6100        12.06700
C  &nb= sp;        7.67600   &nbs= p;    -5.06500        13.= 05200
=0AC           6= .74700        -4.38300   =      14.08500
=0AC     &nbs= p;     6.82000       = ; -5.44000        11.79900
O &nb= sp;         7.62200  &nbs= p;     -5.53100      &nbs= p; 10.62700
C          = ; 7.09800        -5.87600  &nb= sp;      9.41900
C     = ;      5.62100      =   -5.70200         9.28100
= =0AO           7.82300&nb= sp;       -6.24000    &nb= sp;    8.49500
=0AC      &n= bsp;    4.91800        -5= .04900        10.23900
C  &= nbsp;        5.02100   &n= bsp;    -6.23400       &n= bsp; 7.98400
C         &nbs= p; 5.58900        -4.56400  &n= bsp;     11.50700
C     &nb= sp;     3.43700      &nbs= p; -4.71600        10.15300
=0AO = ;          8.53900  =       -4.04800      =   12.58400
=0AH        &nbs= p;  8.58200        -4.10100 &n= bsp;      11.64100
O    &nb= sp;      7.99500     &nbs= p;  -8.18100        11.42300
H&n= bsp;          8.24300 &nb= sp;      -7.29200     &nb= sp;  11.22200


=
=0AOn Sun, Feb 17, 2013 at 11:33 AM,= Mehdi Esrafili m_esrafili*_*yahoo.com <owner-chemistry . ccl.net> = wrote:
=0A
Dear Amna;
=0Awould u please send me your input file? The erro= r is most likely due to your keywords,
 
s= incerely
Mehdi
---------------------------------------------------= ---------------------------------------------------------------------------=   
=0A
`The man who makes no mistakes does not usually mak= e anything.'
         =             &nb= sp;            Edwar= d John Phelps (1822-1900)
=0A
--------------------------------------= ---------------------------------------------------------------------------= -------------
Mehdi D. Esrafili, Ph.D.
=0A
Assistant Professor= of Physical Chemistry 
Current address: Department of = Chemistry,
Faculty of Basic Sciences,University of
=0A=
Mara= gheh, Iran.
-------------------------------------------------------= -----------------------------------------------------------------------
=0A

=0A From: amna khan amnakhan369[a]gmail.com <owner-chemistry= {}ccl.net>
To: "Esrafili, Me= hdi D " <m_esrafili{}yahoo.com>
=0A Sent: Saturday, February 16, 2013 10:38 PM
Subject: CCL:G: A SYNTAX ERROR WAS DETECT= ED IN THE INPUT LINE.
=0A <= br>=0A
Sent to CCL by: "amna  khan" [amnakhan369*gmail.com]
hi,
i am new to gaussian 03

when i run the software for my input file = error comes, sever error 2070
=0A
and when i checked the output file = it says

i don;t know what type of syntax error i am getting , please= help me to correct thsi and get the proper results

***************= ******************************
=0A Default route:  MaxDisk=3D2000MB=
--------------------------------------------------
#Put Keywords H= ere, check Charge and Multiplicity.
-----------------------------------= ---------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPU= T LINE.
=0A #PUT KEYWORDS HERE, CHECK CHARGE AND MUL
  '
Las= t state=3D"GCL"
TCursr=3D 1018 LCursr=3D    1
Error termi= nation via Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013.
Job cpu= time:  0 days  0 hours  0 minutes  0.0 seconds.
=0A= File lengths=0A (MBytes):  RWF=3D      7 Int=3D  =     0 D2E=3D      0 Chk=3D      1 S= cr=3D      1


regards
amna



-=3D = This is automatically added to each message by the mailing script =3D-
T= o recover the email address of the author of the message, please change
= =0A
the strange characters on the top line to the {} sign. You can als= o


E-mail to subscribers: CHEMISTRY{}ccl.net or use:
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--397762125-950101638-1361105919=:2916-- From owner-chemistry@ccl.net Sun Feb 17 10:39:00 2013 From: "Esterhuysen, Catharine, Prof ce . sun.ac.za ce . sun.ac.za" To: CCL Subject: CCL:G: syntax error in .out file Message-Id: <-48253-130217081919-2575-17AlfectjY+mmvOqAKhmNw:-:server.ccl.net> X-Original-From: "Esterhuysen, Catharine, Prof " Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Sun, 17 Feb 2013 13:19:06 +0000 MIME-Version: 1.0 Sent to CCL by: "Esterhuysen, Catharine, Prof [ce],[sun.ac.za]" Dear Amna There are also no keywords! Where your input file says "put keywords here" it really means it! Look at the Gaussian manual to see what keywords you need. Best wishes, Catharine On 17 Feb 2013, at 2:42 PM, "Ambrish K Srivastava ambrishphysics-*-gmail.com" wrote: > > Sent to CCL by: Ambrish K Srivastava [ambrishphysics~~gmail.com] > Hi Amna, > The first line of your input "0 0" is creating problem here. I guess > it represents charge and multiplicity. If I am right, then you must > feed correct multiplicity. Multiplicity here is actually spin > multiplicity (2S+1) or (n+1) n is no. of unpaired electrons. Enter > the correct multiplicity and try.. > > Hope this helps! > > Ambrish K. Srivastava > > On 2/17/13, amna khan amnakhan369:-:gmail.com wrote: >> hi, all >> i am unable to calculate the gaussian charges , i am getting the following >> error >> >> >> >> ********************************************* >> Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 >> 17-Feb-2013 >> ********************************************* >> Default route: MaxDisk=2000MB >> -------------------------------------------------- >> #Put Keywords Here, check Charge and Multiplicity. >> -------------------------------------------------- >> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. >> #PUT KEYWORDS HERE, CHECK CHARGE AND MUL >> ' >> Last state="GCL" >> TCursr= 1018 LCursr= 1 >> Error termination via Lnk1e in C:\G03W\l1.exe at Sun Feb 17 12:21:23 2013. >> Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. >> File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 >> Scr= 1 >> >> >> my input file is this >> #Put Keywords Here, check Charge and Multiplicity. >> >> C:\Users\aman\Desktop\a.pdb >> >> 0 0 >> C 6.33700 -12.07800 9.37800 >> C 6.97600 -11.50800 10.64000 >> C 6.02100 -10.83200 11.64300 >> C 5.28400 -9.71800 10.83200 >> C 4.93200 -9.97700 9.42200 >> C 5.38900 -11.06300 8.77400 >> C 8.31300 -11.54700 10.77600 >> C 9.10300 -10.98700 11.92900 >> C 8.31000 -10.04900 12.86000 >> C 6.78900 -10.39100 12.96900 >> C 8.56300 -8.53100 12.67100 >> C 7.97200 -7.69400 13.84300 >> C 6.44200 -7.92400 13.91000 >> C 6.04600 -9.43000 13.95900 >> C 8.55900 -6.25100 13.60100 >> C 9.87200 -6.50300 12.80700 >> C 10.00800 -8.02200 12.59400 >> O 4.89700 -8.68500 11.36700 >> C 8.52200 -8.12400 15.24400 >> C 4.93700 -11.86100 12.06700 >> C 7.67600 -5.06500 13.05200 >> C 6.74700 -4.38300 14.08500 >> C 6.82000 -5.44000 11.79900 >> O 7.62200 -5.53100 10.62700 >> C 7.09800 -5.87600 9.41900 >> C 5.62100 -5.70200 9.28100 >> O 7.82300 -6.24000 8.49500 >> C 4.91800 -5.04900 10.23900 >> C 5.02100 -6.23400 7.98400 >> C 5.58900 -4.56400 11.50700 >> C 3.43700 -4.71600 10.15300 >> O 8.53900 -4.04800 12.58400 >> H 8.58200 -4.10100 11.64100 >> O 7.99500 -8.18100 11.42300 >> H 8.24300 -7.29200 11.22200 >> >> >> CAN ANYBODY PLEASE HELP ME IN GENERATING THE CORRECT OUTPUT FILE, >> PLEASE HELP ME, >> >> >> >> >> REGARDS >> AMNA KHAN >> > > > -- > *Ambrish K. Srivastava > CSIR Junior Research Fellow > Department of Physics > University of Lucknow > Lucknow, India-226007*> > ________________________________ E-pos vrywaringsklousule Hierdie e-pos mag vertroulike inligting bevat en mag regtens geprivilegeerd wees en is slegs bedoel vir die persoon aan wie dit geadresseer is. Indien u nie die bedoelde ontvanger is nie, word u hiermee in kennis gestel dat u hierdie dokument geensins mag gebruik, versprei of kopieer nie. Stel ook asseblief die sender onmiddellik per telefoon in kennis en vee die e-pos uit. Die Universiteit aanvaar nie aanspreeklikheid vir enige skade, verlies of uitgawe wat voortspruit uit hierdie e-pos en/of die oopmaak van enige lêers aangeheg by hierdie e-pos nie. E-mail disclaimer This e-mail may contain confidential information and may be legally privileged and is intended only for the person to whom it is addressed. If you are not the intended recipient, you are notified that you may not use, distribute or copy this document in any manner whatsoever. Kindly also notify the sender immediately by telephone, and delete the e-mail. The University does not accept liability for any damage, loss or expense arising from this e-mail and/or accessing any files attached to this e-mail. From owner-chemistry@ccl.net Sun Feb 17 11:14:01 2013 From: "Sten Nilsson Lill stenilster{}gmail.com" To: CCL Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Message-Id: <-48254-130217090944-9301-Dh6jtSH7jJ41ge0pV7ARCw^_^server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 17 Feb 2013 15:09:36 +0100 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenilster:-:gmail.com] Dear Amna, the error that you receive is because you have the sentence "Put Keywords Here, check Charge and Multiplicity." as command for your gaussian calculation. Here you need to specify the method and basis set you want to use and also if you want to just calculate the energy or optimize the structure or whatever you want to calculate in your study. Consult the Gaussian manual for how to give the correct keywords. In addition, your input structure seems to have very few hydrogen atoms. Before trying to submit anything again check that your structure is correct, and add hydrogens if needed. You already got a reply regarding the multiplicity which also need to be changed to the correct value in order for the calculation to run. If you are new to the field, the best advice I can give is to read some books or articles in computational chemistry and you will be able to understand much more what the program does and how to get useful information out from your calculations. Hope that helps, Sten On Sun, Feb 17, 2013 at 9:50 AM, amna khan amnakhan369^-^gmail.com wrote: > my input file is this > #Put Keywords Here, check Charge and Multiplicity. > > C:\Users\aman\Desktop\a.pdb > > 0 0 > C 6.33700 -12.07800 9.37800 > C 6.97600 -11.50800 10.64000 > C 6.02100 -10.83200 11.64300 > C 5.28400 -9.71800 10.83200 > C 4.93200 -9.97700 9.42200 > C 5.38900 -11.06300 8.77400 > C 8.31300 -11.54700 10.77600 > C 9.10300 -10.98700 11.92900 > C 8.31000 -10.04900 12.86000 > C 6.78900 -10.39100 12.96900 > C 8.56300 -8.53100 12.67100 > C 7.97200 -7.69400 13.84300 > C 6.44200 -7.92400 13.91000 > C 6.04600 -9.43000 13.95900 > C 8.55900 -6.25100 13.60100 > C 9.87200 -6.50300 12.80700 > C 10.00800 -8.02200 12.59400 > O 4.89700 -8.68500 11.36700 > C 8.52200 -8.12400 15.24400 > C 4.93700 -11.86100 12.06700 > C 7.67600 -5.06500 13.05200 > C 6.74700 -4.38300 14.08500 > C 6.82000 -5.44000 11.79900 > O 7.62200 -5.53100 10.62700 > C 7.09800 -5.87600 9.41900 > C 5.62100 -5.70200 9.28100 > O 7.82300 -6.24000 8.49500 > C 4.91800 -5.04900 10.23900 > C 5.02100 -6.23400 7.98400 > C 5.58900 -4.56400 11.50700 > C 3.43700 -4.71600 10.15300 > O 8.53900 -4.04800 12.58400 > H 8.58200 -4.10100 11.64100 > O 7.99500 -8.18100 11.42300 > H 8.24300 -7.29200 11.22200 > > > On Sun, Feb 17, 2013 at 11:33 AM, Mehdi Esrafili m_esrafili*_*yahoo.com > wrote: >> >> Dear Amna; >> would u please send me your input file? The error is most likely due to >> your keywords, >> >> sincerely >> Mehdi >> >> ------------------------------------------------------------------------------------------------------------------------------ >> `The man who makes no mistakes does not usually make anything.' >> Edward John Phelps (1822-1900) >> >> ------------------------------------------------------------------------------------------------------------------------------ >> Mehdi D. Esrafili, Ph.D. >> Assistant Professor of Physical Chemistry >> Current address: Department of Chemistry, >> Faculty of Basic Sciences,University of >> Maragheh, Iran. >> E-mail 1: m_esrafili{}yahoo.com >> E-mail 2: esrafili{}maragheh.ac.ir >> >> ------------------------------------------------------------------------------------------------------------------------------ >> >> ________________________________ >> From: amna khan amnakhan369[a]gmail.com >> To: "Esrafili, Mehdi D " >> Sent: Saturday, February 16, 2013 10:38 PM >> Subject: CCL:G: A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. >> >> >> Sent to CCL by: "amna khan" [amnakhan369*gmail.com] >> hi, >> >> i am new to gaussian 03 >> >> when i run the software for my input file error comes, sever error 2070 >> >> and when i checked the output file it says >> >> i don;t know what type of syntax error i am getting , please help me to >> correct thsi and get the proper results >> >> ********************************************* >> Default route: MaxDisk=2000MB >> -------------------------------------------------- >> #Put Keywords Here, check Charge and Multiplicity. >> -------------------------------------------------- >> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. >> #PUT KEYWORDS HERE, CHECK CHARGE AND MUL >> ' >> Last state="GCL" >> TCursr= 1018 LCursr= 1 >> Error termination via Lnk1e in C:\G03W\l1.exe at Sat Feb 16 23:47:41 2013. >> Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. >> File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 >> Scr= 1 >> >> >> regards >> amna>> the strange characters on the top line to the {} sign. You can also >> >> E-mail to subscribers: CHEMISTRY{}ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use>> >> >> >> > From owner-chemistry@ccl.net Sun Feb 17 11:49:00 2013 From: "Mauro Barbosa de Amorim maurobdeamorim%a%gmail.com" To: CCL Subject: CCL:G: syntax error in .out file Message-Id: <-48255-130217095910-8498-JXALAelqc2I1ZAonizTumw*server.ccl.net> X-Original-From: Mauro Barbosa de Amorim Content-Type: multipart/alternative; boundary=f46d0445184974807804d5ecd9c4 Date: Sun, 17 Feb 2013 11:59:03 -0300 MIME-Version: 1.0 Sent to CCL by: Mauro Barbosa de Amorim [maurobdeamorim,,gmail.com] --f46d0445184974807804d5ecd9c4 Content-Type: text/plain; charset=ISO-8859-1 Hi Amna, As indicated in your output #PUT KEYWORDS HERE, CHECK CHARGE AND MUL ' you must put your keywords at this line (ROUTE SECTION)! It seems like you have get this route line from a tutorial on Gaussian input file. See http://www.gaussian.com/g_tech/g_ur/m_input.htm as a first step in understanding Guassian input format. Also, as advised by Ambrish, feed the correct multiplicity, or this may cause serious problems if not detected as an error at the begin of calculation. Best regards, Mauro 2013/2/17 Ambrish K Srivastava ambrishphysics-*-gmail.com < owner-chemistry-,-ccl.net> > > Sent to CCL by: Ambrish K Srivastava [ambrishphysics~~gmail.com] > Hi Amna, > The first line of your input "0 0" is creating problem here. I guess > it represents charge and multiplicity. If I am right, then you must > feed correct multiplicity. Multiplicity here is actually spin > multiplicity (2S+1) or (n+1) n is no. of unpaired electrons. Enter > the correct multiplicity and try.. > > Hope this helps! > > Ambrish K. Srivastava > > On 2/17/13, amna khan amnakhan369:-:gmail.com > wrote: > > hi, all > > i am unable to calculate the gaussian charges , i am getting the > following > > error > > > > > > > > ********************************************* > > Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 > > 17-Feb-2013 > > ********************************************* > > Default route: MaxDisk=2000MB > > -------------------------------------------------- > > #Put Keywords Here, check Charge and Multiplicity. > > -------------------------------------------------- > > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > > #PUT KEYWORDS HERE, CHECK CHARGE AND MUL > > ' > > Last state="GCL" > > TCursr= 1018 LCursr= 1 > > Error termination via Lnk1e in C:\G03W\l1.exe at Sun Feb 17 12:21:23 > 2013. > > Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. > > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 > > Scr= 1 > > > > > > my input file is this > > #Put Keywords Here, check Charge and Multiplicity. > > > > C:\Users\aman\Desktop\a.pdb > > > > 0 0 > > C 6.33700 -12.07800 9.37800 > > C 6.97600 -11.50800 10.64000 > > C 6.02100 -10.83200 11.64300 > > C 5.28400 -9.71800 10.83200 > > C 4.93200 -9.97700 9.42200 > > C 5.38900 -11.06300 8.77400 > > C 8.31300 -11.54700 10.77600 > > C 9.10300 -10.98700 11.92900 > > C 8.31000 -10.04900 12.86000 > > C 6.78900 -10.39100 12.96900 > > C 8.56300 -8.53100 12.67100 > > C 7.97200 -7.69400 13.84300 > > C 6.44200 -7.92400 13.91000 > > C 6.04600 -9.43000 13.95900 > > C 8.55900 -6.25100 13.60100 > > C 9.87200 -6.50300 12.80700 > > C 10.00800 -8.02200 12.59400 > > O 4.89700 -8.68500 11.36700 > > C 8.52200 -8.12400 15.24400 > > C 4.93700 -11.86100 12.06700 > > C 7.67600 -5.06500 13.05200 > > C 6.74700 -4.38300 14.08500 > > C 6.82000 -5.44000 11.79900 > > O 7.62200 -5.53100 10.62700 > > C 7.09800 -5.87600 9.41900 > > C 5.62100 -5.70200 9.28100 > > O 7.82300 -6.24000 8.49500 > > C 4.91800 -5.04900 10.23900 > > C 5.02100 -6.23400 7.98400 > > C 5.58900 -4.56400 11.50700 > > C 3.43700 -4.71600 10.15300 > > O 8.53900 -4.04800 12.58400 > > H 8.58200 -4.10100 11.64100 > > O 7.99500 -8.18100 11.42300 > > H 8.24300 -7.29200 11.22200 > > > > > > CAN ANYBODY PLEASE HELP ME IN GENERATING THE CORRECT OUTPUT FILE, > > PLEASE HELP ME, > > > > > > > > > > REGARDS > > AMNA KHAN > > > > > -- > *Ambrish K. Srivastava > CSIR Junior Research Fellow > Department of Physics > University of Lucknow > Lucknow, India-226007*> > > --f46d0445184974807804d5ecd9c4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Amna,

As indicated in your output
=A0#PUT K= EYWORDS HERE, CHECK CHARGE AND MUL
=A0 =A0'
you must put = =A0your keywords at this line (ROUTE SECTION)! It seems like you have get t= his route line from a tutorial on Gaussian input file. See=A0http://www.gaussian.com/g_tec= h/g_ur/m_input.htm as a first step in understanding Guassian input form= at.
Also, as advised by=A0Ambrish,=A0feed the correct multiplicity, or this may cause s= erious problems if not detected as an error at the begin of calculation.

Best regards,

Mauro
=
2013/2/17 Ambrish K Srivastava ambrishphysic= s-*-gmail.com <owner-chemistry-,-ccl.= net>

Sent to CCL by: Ambrish K Srivastava [ambrishphysics~~gmail.com]
Hi Amna,
The first line of your input "0 0" is creating problem here. I gu= ess
it represents charge and multiplicity. If I am right, then you must
feed correct multiplicity. Multiplicity here is actually spin
multiplicity (2S+1) =A0or (n+1) n is no. of unpaired electrons. Enter
the correct multiplicity and try..

Hope this helps!

Ambrish K. Srivastava

On 2/17/13, amna khan amnakhan369:-:gmail.com <owner-chemistry\a/ccl.net> wrote:
> hi, all
> i am unable to calculate the gaussian charges , i am getting the follo= wing
> error
>
>
>
> =A0*********************************************
> =A0Gaussian 03: =A0x86-Win32-G03RevB.01 3-Mar-2003
> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 17-Feb-2013
> =A0*********************************************
> =A0Default route: =A0MaxDisk=3D2000MB
> =A0--------------------------------------------------
> =A0#Put Keywords Here, check Charge and Multiplicity.
> =A0--------------------------------------------------
> =A0 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
> =A0#PUT KEYWORDS HERE, CHECK CHARGE AND MUL
> =A0 '
> =A0Last state=3D"GCL"
> =A0TCursr=3D 1018 LCursr=3D =A0 =A01
> =A0Error termination via Lnk1e in C:\G03W\l1.exe at Sun Feb 17 12:21:2= 3 2013.
> =A0Job cpu time: =A00 days =A00 hours =A00 minutes =A00.0 seconds.
> =A0File lengths (MBytes): =A0RWF=3D =A0 =A0 =A07 Int=3D =A0 =A0 =A00 D= 2E=3D =A0 =A0 =A00 Chk=3D =A0 =A0 =A01
> Scr=3D =A0 =A0 =A01
>
>
> my input file is this
> #Put Keywords Here, check Charge and Multiplicity.
>
> =A0C:\Users\aman\Desktop\a.pdb
>
> 0 =A00
> C =A0 =A0 =A0 =A0 =A0 6.33700 =A0 =A0 =A0 -12.07800 =A0 =A0 =A0 =A0 9.= 37800
> C =A0 =A0 =A0 =A0 =A0 6.97600 =A0 =A0 =A0 -11.50800 =A0 =A0 =A0 =A010.= 64000
> C =A0 =A0 =A0 =A0 =A0 6.02100 =A0 =A0 =A0 -10.83200 =A0 =A0 =A0 =A011.= 64300
> C =A0 =A0 =A0 =A0 =A0 5.28400 =A0 =A0 =A0 =A0-9.71800 =A0 =A0 =A0 =A01= 0.83200
> C =A0 =A0 =A0 =A0 =A0 4.93200 =A0 =A0 =A0 =A0-9.97700 =A0 =A0 =A0 =A0 = 9.42200
> C =A0 =A0 =A0 =A0 =A0 5.38900 =A0 =A0 =A0 -11.06300 =A0 =A0 =A0 =A0 8.= 77400
> C =A0 =A0 =A0 =A0 =A0 8.31300 =A0 =A0 =A0 -11.54700 =A0 =A0 =A0 =A010.= 77600
> C =A0 =A0 =A0 =A0 =A0 9.10300 =A0 =A0 =A0 -10.98700 =A0 =A0 =A0 =A011.= 92900
> C =A0 =A0 =A0 =A0 =A0 8.31000 =A0 =A0 =A0 -10.04900 =A0 =A0 =A0 =A012.= 86000
> C =A0 =A0 =A0 =A0 =A0 6.78900 =A0 =A0 =A0 -10.39100 =A0 =A0 =A0 =A012.= 96900
> C =A0 =A0 =A0 =A0 =A0 8.56300 =A0 =A0 =A0 =A0-8.53100 =A0 =A0 =A0 =A01= 2.67100
> C =A0 =A0 =A0 =A0 =A0 7.97200 =A0 =A0 =A0 =A0-7.69400 =A0 =A0 =A0 =A01= 3.84300
> C =A0 =A0 =A0 =A0 =A0 6.44200 =A0 =A0 =A0 =A0-7.92400 =A0 =A0 =A0 =A01= 3.91000
> C =A0 =A0 =A0 =A0 =A0 6.04600 =A0 =A0 =A0 =A0-9.43000 =A0 =A0 =A0 =A01= 3.95900
> C =A0 =A0 =A0 =A0 =A0 8.55900 =A0 =A0 =A0 =A0-6.25100 =A0 =A0 =A0 =A01= 3.60100
> C =A0 =A0 =A0 =A0 =A0 9.87200 =A0 =A0 =A0 =A0-6.50300 =A0 =A0 =A0 =A01= 2.80700
> C =A0 =A0 =A0 =A0 =A010.00800 =A0 =A0 =A0 =A0-8.02200 =A0 =A0 =A0 =A01= 2.59400
> O =A0 =A0 =A0 =A0 =A0 4.89700 =A0 =A0 =A0 =A0-8.68500 =A0 =A0 =A0 =A01= 1.36700
> C =A0 =A0 =A0 =A0 =A0 8.52200 =A0 =A0 =A0 =A0-8.12400 =A0 =A0 =A0 =A01= 5.24400
> C =A0 =A0 =A0 =A0 =A0 4.93700 =A0 =A0 =A0 -11.86100 =A0 =A0 =A0 =A012.= 06700
> C =A0 =A0 =A0 =A0 =A0 7.67600 =A0 =A0 =A0 =A0-5.06500 =A0 =A0 =A0 =A01= 3.05200
> C =A0 =A0 =A0 =A0 =A0 6.74700 =A0 =A0 =A0 =A0-4.38300 =A0 =A0 =A0 =A01= 4.08500
> C =A0 =A0 =A0 =A0 =A0 6.82000 =A0 =A0 =A0 =A0-5.44000 =A0 =A0 =A0 =A01= 1.79900
> O =A0 =A0 =A0 =A0 =A0 7.62200 =A0 =A0 =A0 =A0-5.53100 =A0 =A0 =A0 =A01= 0.62700
> C =A0 =A0 =A0 =A0 =A0 7.09800 =A0 =A0 =A0 =A0-5.87600 =A0 =A0 =A0 =A0 = 9.41900
> C =A0 =A0 =A0 =A0 =A0 5.62100 =A0 =A0 =A0 =A0-5.70200 =A0 =A0 =A0 =A0 = 9.28100
> O =A0 =A0 =A0 =A0 =A0 7.82300 =A0 =A0 =A0 =A0-6.24000 =A0 =A0 =A0 =A0 = 8.49500
> C =A0 =A0 =A0 =A0 =A0 4.91800 =A0 =A0 =A0 =A0-5.04900 =A0 =A0 =A0 =A01= 0.23900
> C =A0 =A0 =A0 =A0 =A0 5.02100 =A0 =A0 =A0 =A0-6.23400 =A0 =A0 =A0 =A0 = 7.98400
> C =A0 =A0 =A0 =A0 =A0 5.58900 =A0 =A0 =A0 =A0-4.56400 =A0 =A0 =A0 =A01= 1.50700
> C =A0 =A0 =A0 =A0 =A0 3.43700 =A0 =A0 =A0 =A0-4.71600 =A0 =A0 =A0 =A01= 0.15300
> O =A0 =A0 =A0 =A0 =A0 8.53900 =A0 =A0 =A0 =A0-4.04800 =A0 =A0 =A0 =A01= 2.58400
> H =A0 =A0 =A0 =A0 =A0 8.58200 =A0 =A0 =A0 =A0-4.10100 =A0 =A0 =A0 =A01= 1.64100
> O =A0 =A0 =A0 =A0 =A0 7.99500 =A0 =A0 =A0 =A0-8.18100 =A0 =A0 =A0 =A01= 1.42300
> H =A0 =A0 =A0 =A0 =A0 8.24300 =A0 =A0 =A0 =A0-7.29200 =A0 =A0 =A0 =A01= 1.22200
>
>
> CAN ANYBODY PLEASE HELP ME IN GENERATING THE CORRECT OUTPUT FILE,
> PLEASE HELP ME,
>
>
>
>
> REGARDS
> AMNA KHAN
>


--
*Ambrish K. Srivastava
CSIR Junior Research Fellow
Department of Physics
University of Lucknow
Lucknow, India-226007*



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Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



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