From owner-chemistry@ccl.net Sun Feb 26 00:18:00 2012 From: "bonoit dahmani bonoit_10%yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: Error in command line Message-Id: <-46376-120225155804-31699-x79Shsx3s/vXY0mgLfzaIQ:_:server.ccl.net> X-Original-From: bonoit dahmani Content-Type: multipart/alternative; boundary="-1506579523-702442787-1330203476=:67309" Date: Sat, 25 Feb 2012 20:57:56 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10- -yahoo.fr] ---1506579523-702442787-1330203476=:67309 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sergio, The input line contains error, you can not put many diaz, just one # and pu= t your keywords for the required calculation. Sincerely, Bonoit=A0 --- En date de=A0: Sam 25.2.12, sergio.manzetti(!)gmail.com a =E9crit=A0: De: sergio.manzetti(!)gmail.com Objet: CCL:G: Error in command line =C0: "Bonoir, Bonoir " Date: Samedi 25 f=E9vrier 2012, 17h35 Dear CCLrs, I submitted the wrong input in the previous mail. The right one= is this: %nproc=3D4 %Mem=3D1900MB #P MPW1PW91/6-311+G(d)/auto scrf=3D(solvent=3Dwater) # Opt #=A0 polar # Gfinput IOP(6/7=3D3)=A0 Pop=3Dfull=A0 Density=A0 Test # Units(Ang,Deg) I still get a reply from G03 stating : Error parsing percent card: =A0 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Sergio =A0 ---1506579523-702442787-1330203476=:67309 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Sergio,

The input line contains error, you can not put many diaz, just one # a= nd put your keywords for the required calculation.

Sincerely,

Bonoit

--- En date de : Sam 25.2.12, sergio.manze= tti(!)gmail.com <owner-chemistry++ccl.net> a =E9crit :=

De: sergio.manzetti(!)gmail.com <owner-chemist= ry++ccl.net>
Objet: CCL:G: Error in command line
=C0: "Bonoir, Bono= ir " <bonoit_10++yahoo.fr>
Date: Samedi 25 f=E9vrier 2012, 1= 7h35

Dear CCL= rs, I submitted the wrong input in the previous mail. The right one is this= :

%nproc=3D4
%Mem=3D1900MB
#P MPW1PW91/6-311+G(d)/auto scrf= =3D(solvent=3Dwater)
# Opt
# polar
# Gfinput IOP(6/7=3D3)&nb= sp; Pop=3Dfull Density Test
# Units(Ang,Deg)
I still get a reply from G03= stating :

Error parsing percent card:
QPERR --- A = SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.

Sergio

---1506579523-702442787-1330203476=:67309-- From owner-chemistry@ccl.net Sun Feb 26 00:52:00 2012 From: "Mehdi Esrafili m_esrafili^-^yahoo.com" To: CCL Subject: CCL:G: Error in command line Message-Id: <-46377-120226002125-20452-O0pLCxkuFFS+UJQeqEfJSg]-[server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="1018391901-21058971-1330233676=:98692" Date: Sat, 25 Feb 2012 21:21:16 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili,,yahoo.com] --1018391901-21058971-1330233676=:98692 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sergio;=0AIs there possible to send the output file? I can't find any = error in this input section.=0ASincerely =0A=0A----------------------------= ---------------------------------------------------------------------------= -----------------------=A0=A0=0A`The man who makes no mistakes does not usu= ally 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 (1822-1= 900)=0A--------------------------------------------------------------------= ---------------------------------------------------------- =0AMehdi D. Esra= fili, Ph.D.=0AAssistant Professor of Physical Chemistry=A0=0ACurrent addres= s:=A0Department of Chemistry, =0AFaculty of Basic Sciences,University of=0A= Margheh, Iran. =0AE-mail 1:m_esrafili**yahoo.com=0AE-mail 2: esrafili**maragh= eh.ac.ir=0A----------------------------------------------------------------= --------------------------------------------------------------=0A=0A=0A____= ____________________________=0A From: sergio.manzetti(!)gmail.com =0ATo: "Esrafili, Mehdi D " = =0ASent: Saturday, February 25, 2012 8:05 PM=0ASubject: CCL:G: Error in com= mand line=0A =0A =0A=0A=0ADear CCLrs, I submitted the wrong input in the pr= evious mail. The right one is this:=0A=0A%nproc=3D4=0A%Mem=3D1900MB=0A#P MP= W1PW91/6-311+G(d)/auto scrf=3D(solvent=3Dwater)=0A# Opt=0A#=A0 polar=0A# Gf= inputIOP(6/7=3D3)=A0 Pop=3Dfull=A0 Density=A0 Test=0A# Units(Ang,Deg)=0A=0A= I still get a reply from G03 stating :=0A=0AError parsing percent card:=0A= =A0 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.=0A=0A=0ASergio --1018391901-21058971-1330233676=:98692 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Sergio;<= br>Is there possible to send the output file? I can't find any error in thi= s input section.
Sincerely

--------------------= ---------------------------------------------------------------------------= -------------------------------

`The man wh= o makes no mistakes does not usually make anything.'

&nb= sp; = Edward John Ph= elps (1822-1900)

--------------------------------------= ---------------------------------------------------------------------------= -------------
Mehdi D. Esrafili, Ph.D.

Assistant Pr= ofessor of Physical Chemistry
Current address: Departm= ent of Chemistry,

Faculty of Basic Sciences,University= of

Margheh, Iran.

E-mail 1: m_esrafili**yahoo.com
E-mail 2: esrafili**mar= agheh.ac.ir

--------------------------------= ---------------------------------------------------------------------------= -------------------

= From: sergio.manzetti(!)gmail.= com <owner-chemistry**ccl.net>
= To: "Esrafili, Mehdi D " <m_esrafili**yahoo.com> Sent: Saturday, Februar= y 25, 2012 8:05 PM
Subject: CCL:G: Error in command line

= =0A

=0A
=0ADear CCLrs, I submitted the wrong input in th= e previous mail. The right one is this:
=0A
=0A%nproc=3D4
= =0A%Mem=3D1900MB
=0A#P MPW1PW91/6-311+G(d)/auto scrf=3D(solvent=3Dwater= )
=0A# Opt
=0A# polar
=0A# Gfinput IOP(6/7=3D3) Pop= =3Dfull Density Test
=0A# Units(Ang,Deg)
= =0A
=0AI still get a reply fr= om G03 stating :
=0A
=0AError parsing percent card:
=0A&= nbsp; QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
=0A
= =0A
=0ASergio
=0A <= /span>=0A

--1018391901-21058971-1330233676=:98692-- From owner-chemistry@ccl.net Sun Feb 26 01:27:00 2012 From: "bonoit dahmani bonoit_10~!~yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: Find the TS of SN1 reaction Message-Id: <-46378-120226002405-3159-EyKEL0Uy92B9fDZaKfwoew..server.ccl.net> X-Original-From: bonoit dahmani Content-Type: multipart/alternative; boundary="232140903-1306714468-1330233837=:4325" Date: Sun, 26 Feb 2012 05:23:57 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10-x-yahoo.fr] --232140903-1306714468-1330233837=:4325 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Hoa, It's probably about the max cycles is less than needed, so, you can try; Opt=3D(ts, maxcyc=3D500,calcfc...) If that dosn't work try to add: calcall at the place of calcfc. Sincerely, Bonoit --- En date de=A0: Sam 25.2.12, Hoa Thi My Pham hoahoa9h**gmail.com a =E9crit=A0: De: Hoa Thi My Pham hoahoa9h**gmail.com Objet: CCL:G: Find the TS of SN1 reaction =C0: "Bonoir, Bonoir " Date: Samedi 25 f=E9vrier 2012, 4h08 Sent to CCL by: "Hoa Thi My Pham" [hoahoa9h _ gmail.com] Dear sir, I'm Hoa, Vietnam=20 I have an error when I use Gaussian THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Sun Feb 19 12:34:48 201= 2. Job cpu time:=A0 0 days 14 hours 19 minutes 10.0 seconds. File lengths (MBytes):=A0 RWF=3D=A0 =A0=A0=A026 Int=3D=A0 =A0 =A0 0 D2E=3D= =A0 =A0 =A0 0 Chk=3D=A0 =A0=A0=A011 Scr=3D=A0 =A0 =A0=20 1 I don't know why Please help me. Thanks so much -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--232140903-1306714468-1330233837=:4325 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Hoa,

It's probably about the max cycles is less than needed, so, you can tr= y;

Opt=3D(ts, maxcyc=3D500,calcfc...)
If that dosn't work try to a= dd: calcall at the place of calcfc.

Sincerely,

Bonoit
--- En date de : Sam 25.2.12, Hoa Thi My Ph= am hoahoa9h**gmail.com <owner-chemistry__ccl.net> a =E9crit= :

De: Hoa Thi My Pham hoahoa9h**gmail.com <owner= -chemistry__ccl.net>
Objet: CCL:G: Find the TS of SN1 reaction
=C0:= "Bonoir, Bonoir " <bonoit_10__yahoo.fr>
Date: Samedi 25 f= =E9vrier 2012, 4h08

Sent to CCL by: "Hoa Thi My Pham" [hoahoa9h _ gm= ail.com]

Dear sir, I'm Hoa, Vietnam
I have an error when I use G= aussian

THE ATTENTION SPAN OF A COMPUTER IS AS LONG
AS ITS EXTENS= ION CORD.
Error termination request processed by link 9999.
Error ter= mination via Lnk1e in C:\G03W\l9999.exe at Sun Feb 19 12:34:48 2012.
Job= cpu time: 0 days 14 hours 19 minutes 10.0 seconds.
File lengths (= MBytes): RWF=3D 26 Int=3D = 0 D2E=3D 0 Chk=3D 11 Scr=3D&nb= sp;
1
I don't know why
Please help me. Thanks so mu= ch

-=3D This is automatically added to each message by the m= ailing script =3D-
To recover the email address of the author of the mes= sage, please change
the strange characters on the top line to the __ sign= . You can also
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--232140903-1306714468-1330233837=:4325-- From owner-chemistry@ccl.net Sun Feb 26 13:53:00 2012 From: "Reza Shojaei shojaei81#gmail.com" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46379-120226135234-4468-c0o4bspbQILXG1NVgrx67g^_^server.ccl.net> X-Original-From: " Reza Shojaei" Date: Sun, 26 Feb 2012 13:52:31 -0500 Sent to CCL by: " Reza Shojaei" [shojaei81,+,gmail.com] Thanks for suggestions, but none of them are working. does anyone have new Idea? > "eurisco1::pochta.ru" wrote: > > Sent to CCL by: [eurisco1(_)pochta.ru] > Dear Reza Shojaei, > > > I guess that keywords SCF(XQC,vshift=150,maxcycle=512) will be helpful. > > Sincerely, > Ol Ga > > > > ----- ----- > > From: Reza Shojaei shojaei81[-]gmail.com > Sent: Friday, February 24, 2012 11:15 AM > To: Ga, Ol > Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe > errors > > > Sent to CCL by: "Reza Shojaei" [shojaei81],[gmail.com] > Yes, there is more explanations on the errors. > > for g09/l502 I got this message: > > Convergence failure -- run terminated. > Error termination via Lnk1e in .../g09/l502.exe > > and for g09/l508.exe the message was: > > Search did not lower the energy significantly. > No lower point found -- try reversing direction. > Search did not lower the energy significantly. > No lower point found -- switch to scaled steepest descent. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.000 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.025 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.050 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.075 failed. > Search did not lower the energy significantly. > No lower point found -- switch to steepest descent. > Search did not lower the energy significantly. > Search did not lower the energy significantly. > Search did not lower the energy significantly. > No lower point found -- run aborted. > Error termination via Lnk1e in ...../g09/l508.exe > > Reza > > > "Dr. Vitaly V. Chaban vvchaban**gmail.com" wrote: > > > > Sent to CCL by: "Dr. Vitaly V. Chaban" [vvchaban]^[gmail.com] > > I suppose there should be more specific descriprion of your problem(s) > > than just "g09/l508.exe and g09/l502.exe". > > > > -- > > Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. > > Univ. Rochester, Rochester, New York 14627-0216 > > THE UNITED STATES OF AMERICA > > > > > > > > > > On Thu, Feb 23, 2012 at 4:20 PM, Reza Shojaei shojaei81.:.gmail.com > > wrote: > > > > > > Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com] > > > Dear all, > > > > > > I do single point calculations on Biphenyl by Gaussian 09 using HPC but > > > I > > > have encountered with serious problems and all my attempts failed and I > > > get > > > g09/l508.exe and g09/l502.exe error messages. I have tried different > > > keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and > > > scf=qc, but none of them succeed. does someone have any Idea to overcome > > > this > > > problem. your suggestions are highly appreciated.the input file is : > > > > > > %nproc=8 > > > %mem=8gb > > > # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc > > > > > > Biphenyl twisted b3lyp mometum distribution > > > > > > 0 1 > > > C 0.000000 0.000000 0.723101 > > > C 0.000000 0.000000 -0.723101 > > > C -0.158093 1.217136 1.466542 > > > C -0.158093 -1.217136 -1.466542 > > > C 0.158093 -1.217136 1.466542 > > > C 0.158093 1.217136 -1.466542 > > > C -0.166057 1.211550 2.847549 > > > C 0.166057 -1.211550 2.847549 > > > C -0.166057 -1.211550 -2.847549 > > > C 0.166057 1.211550 -2.847549 > > > C 0.000000 0.000000 3.549464 > > > C 0.000000 0.000000 -3.549464 > > > H -0.309412 2.160499 0.944666 > > > H 0.309412 -2.160499 0.944666 > > > H -0.309412 -2.160499 -0.944666 > > > H 0.309412 2.160499 -0.944666 > > > H -0.304449 2.143962 3.396690 > > > H -0.304449 -2.143962 -3.396690 > > > H 0.304449 2.143962 -3.396690 > > > H 0.304449 -2.143962 3.396690 > > > H 0.000000 0.000000 4.641585 > > > H 0.000000 0.000000 -4.641585 > > > > > > > > > Rezahttp://www.ccl.net/cgi- bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www. ccl.net/spammers.txt > From owner-chemistry@ccl.net Sun Feb 26 20:13:00 2012 From: "Sten Nilsson Lill stenil(_)chalmers.se" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46380-120226152620-1564-QWU6x1Tvs+R6UKNCO20a9w__server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 26 Feb 2012 20:26:03 +0000 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil _ chalmers.se] Dear Reza, did you try to converge your SCF with a smaller basis set. Try to remove the diffuse functions (the aug-part) and see if that makes it converge. Then use that information using guess=read to get the larger basis set converged. Remember to specify a checkpoint-file where to store things. Hope that helps, Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil]=[chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se]=[ccl.net [owner-chemistry+stenil==chem.gu.se]=[ccl.net] on behalf of Reza Shojaei shojaei81#gmail.com [owner-chemistry]=[ccl.net] Sent: Sunday, February 26, 2012 7:52 PM To: Nilsson Lill, Sten Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Sent to CCL by: " Reza Shojaei" [shojaei81,+,gmail.com] Thanks for suggestions, but none of them are working. does anyone have new Idea? > "eurisco1::pochta.ru" wrote: > > Sent to CCL by: [eurisco1(_)pochta.ru] > Dear Reza Shojaei, > > > I guess that keywords SCF(XQC,vshift=150,maxcycle=512) will be helpful. > > Sincerely, > Ol Ga > > > > ----- ----- > > From: Reza Shojaei shojaei81[-]gmail.com > Sent: Friday, February 24, 2012 11:15 AM > To: Ga, Ol > Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe > errors > > > Sent to CCL by: "Reza Shojaei" [shojaei81],[gmail.com] > Yes, there is more explanations on the errors. > > for g09/l502 I got this message: > > Convergence failure -- run terminated. > Error termination via Lnk1e in .../g09/l502.exe > > and for g09/l508.exe the message was: > > Search did not lower the energy significantly. > No lower point found -- try reversing direction. > Search did not lower the energy significantly. > No lower point found -- switch to scaled steepest descent. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.000 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.025 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.050 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.075 failed. > Search did not lower the energy significantly. > No lower point found -- switch to steepest descent. > Search did not lower the energy significantly. > Search did not lower the energy significantly. > Search did not lower the energy significantly. > No lower point found -- run aborted. > Error termination via Lnk1e in ...../g09/l508.exe > > Reza > > > "Dr. Vitaly V. Chaban vvchaban**gmail.com" wrote: > > > > Sent to CCL by: "Dr. Vitaly V. Chaban" [vvchaban]^[gmail.com] > > I suppose there should be more specific descriprion of your problem(s) > > than just "g09/l508.exe and g09/l502.exe". > > > > -- > > Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. > > Univ. Rochester, Rochester, New York 14627-0216 > > THE UNITED STATES OF AMERICA > > > > > > > > > > On Thu, Feb 23, 2012 at 4:20 PM, Reza Shojaei shojaei81.:.gmail.com > > wrote: > > > > > > Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com] > > > Dear all, > > > > > > I do single point calculations on Biphenyl by Gaussian 09 using HPC but > > > I > > > have encountered with serious problems and all my attempts failed and I > > > get > > > g09/l508.exe and g09/l502.exe error messages. I have tried different > > > keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and > > > scf=qc, but none of them succeed. does someone have any Idea to overcome > > > this > > > problem. your suggestions are highly appreciated.the input file is : > > > > > > %nproc=8 > > > %mem=8gb > > > # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc > > > > > > Biphenyl twisted b3lyp mometum distribution > > > > > > 0 1 > > > C 0.000000 0.000000 0.723101 > > > C 0.000000 0.000000 -0.723101 > > > C -0.158093 1.217136 1.466542 > > > C -0.158093 -1.217136 -1.466542 > > > C 0.158093 -1.217136 1.466542 > > > C 0.158093 1.217136 -1.466542 > > > C -0.166057 1.211550 2.847549 > > > C 0.166057 -1.211550 2.847549 > > > C -0.166057 -1.211550 -2.847549 > > > C 0.166057 1.211550 -2.847549 > > > C 0.000000 0.000000 3.549464 > > > C 0.000000 0.000000 -3.549464 > > > H -0.309412 2.160499 0.944666 > > > H 0.309412 -2.160499 0.944666 > > > H -0.309412 -2.160499 -0.944666 > > > H 0.309412 2.160499 -0.944666 > > > H -0.304449 2.143962 3.396690 > > > H -0.304449 -2.143962 -3.396690 > > > H 0.304449 2.143962 -3.396690 > > > H 0.304449 -2.143962 3.396690 > > > H 0.000000 0.000000 4.641585 > > > H 0.000000 0.000000 -4.641585 > > > > > > > > > Rezahttp://www.ccl.net/cgi- bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www. ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Feb 26 20:48:00 2012 From: "Dima Koroliov dimajungle]*[gmail.com" To: CCL Subject: CCL: How to check if molecule has dissociated? Message-Id: <-46381-120226180540-21109-50i9TPnimS6dO33TYRjcxg+/-server.ccl.net> X-Original-From: "Dima Koroliov" Date: Sun, 26 Feb 2012 18:05:37 -0500 Sent to CCL by: "Dima Koroliov" [dimajungle*o*gmail.com] Hello, Please forgive me my naive question. I am performing some calculations of an organic molecule under eexternal lectric field. I am performing the geometry optimization followed by vibrational analysis and want to look into the molecular properties. Could you suggest me how to simply check whether the molecule is dissociated or not? I observe the significant elongation of one of the bonds, shift of the related vibrational frequencies, a progressive increase of the dipole moment value, upper shift of the homo orbital energy. However, I cannot decide it it is still one molecule or is there are two dissociated fragments? Regards, Dima