From owner-chemistry@ccl.net Wed Jul 16 12:22:01 2014 From: "Ahmad Ziaee ahmad.ziaee(-)ul.ie" To: CCL Subject: CCL: Error in Gaussian 09 optimization Message-Id: <-50328-140715080642-5222-E6crDHqgNHE/cWGbsuUmzQ^server.ccl.net> X-Original-From: "Ahmad Ziaee" Date: Tue, 15 Jul 2014 08:06:22 -0400 Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee : ul.ie] Hi all, I have system consisted of 53 atoms. I wanted to optimize it with semi- empirical method pm6. Unfortunately after several efforts I receive an error like this: server error message #2070 and the error message in output i like this: REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Jul 15 12:54:00 2014. Job cpu time: 0 days 0 hours 16 minutes 38.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1 Would you please let me know what is the problem here? Best regards, Ahmad From owner-chemistry@ccl.net Wed Jul 16 13:48:00 2014 From: "Jean Jules Fifen julesfifen.:+:.gmail.com" To: CCL Subject: CCL: Error in Gaussian 09 optimization Message-Id: <-50329-140716134704-23377-PhtplYAgqcYB2ACRGxhR+w:+:server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=bcaec548a43f668d7604fe531cf8 Date: Wed, 16 Jul 2014 18:46:58 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen]|[gmail.com] --bcaec548a43f668d7604fe531cf8 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The specified geometry could be far from the equilibrium one. ALter your geometry and send the job again. If not always good, try PM3. Regards, On Tue, Jul 15, 2014 at 1:06 PM, Ahmad Ziaee ahmad.ziaee(-)ul.ie < owner-chemistry.:.ccl.net> wrote: > > Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee : ul.ie] > Hi all, > I have system consisted of 53 atoms. I wanted to optimize it with semi- > empirical method pm6. Unfortunately after several efforts I receive an > error > like this: > > server error message #2070 > > and the error message in output i like this: REFRAIN FROM ILLUSIONS, > INSIST ON > > WORK AND NOT WORDS, > PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. > LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 > Error termination request processed by link 9999. > Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Jul 15 12:54:00 > 2014. > Job cpu time: 0 days 0 hours 16 minutes 38.0 seconds. > File lengths (MBytes): RWF=3D 19 Int=3D 0 D2E=3D 0 Chk=3D= 6 > Scr=3D > 1 > > Would you please let me know what is the problem here? > Best regards, > Ahmad > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 --------------------------------------------------------------------------- *Jean Jules FIFEN*, Ph.D. in Atomic & Molecular Physics Senior Lecturer, =E2=80=8BDepartment of Physics, Faculty of Science, The University of Ngaoundere, Cameroon. P.O. BOX 454 Ngaoundere Private: P.O. BOX 547 Ngaoundere Phone number: +972 54 3656845 /+972 55 8961001/ +237 75 21 61 39 ---------------------------------------------------------------------------= -------------------------------------- --bcaec548a43f668d7604fe531cf8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
The specified geometry could be far from the= equilibrium one. ALter your geometry and send the job again. If not always= good, try PM3.
Regards,

=
On Tue, Jul 15, 2014 at 1:06 PM, Ahmad Ziaee= ahmad.ziaee(-)ul.ie <owner-chemistry.:.c= cl.net> wrote:

Sent to CCL by: "Ahmad =C2=A0Ziaee" [ahmad.ziaee : ul.ie]
Hi all,
I have system consisted of 53 atoms. I wanted to optimize it with semi-
empirical method pm6. Unfortunately after several efforts I receive an erro= r
like this:

server error message #2070

and the error message in output i like this: =C2=A0REFRAIN FROM ILLUSIONS, = INSIST ON

WORK AND NOT WORDS,
=C2=A0PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH.
=C2=A0LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850
=C2=A0Error termination request processed by link 9999.
=C2=A0Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Jul 15 12:54:= 00 2014.
=C2=A0Job cpu time: =C2=A00 days =C2=A00 hours 16 minutes 38.0 seconds.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A0 =C2=A0 19 Int=3D =C2=A0 = =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 =C2=A06 Sc= r=3D
1

Would you please let me know what is the problem here?
Best regards,
Ahmad



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--
<= span style=3D"color:rgb(0,0,255)">--------------------------------------------------------------------= -------
Jean Jules FIFEN,
Ph.D. in= Atomic & Molecular Physics
Senior Lecturer,
=
=E2= =80=8BDepartment of Physics,
<= span style=3D"font-family:courier new,monospace">Faculty of Science,
The= University of Ngaoundere, Cameroon.
P.O. BOX 454 Ngaou= ndere
Private: P.O. BOX 547 Ngaoundere
Phone= number: +972 54 3656845 /+= 972 55 8961001/ +237 75 21 61 39
---= ---------------------------------------------------------------------------= -----------------------------------
=C2=A0
--bcaec548a43f668d7604fe531cf8-- From owner-chemistry@ccl.net Wed Jul 16 15:58:00 2014 From: "Theo Keane cha09tk-.-shef.ac.uk" To: CCL Subject: CCL: Northern Universities Postgraduate Symposium 2014 Message-Id: <-50330-140716123355-24558-temp07IofarE8vRVDJg3PA[a]server.ccl.net> X-Original-From: "Theo Keane" Date: Wed, 16 Jul 2014 12:33:54 -0400 Sent to CCL by: "Theo Keane" [cha09tk\a/shef.ac.uk] -- Apologies for cross-posting -- Chemistry PhD students and early career researchers are invited to attend the Northern Universities Postgrad Symposium. The event will focus on a wide range of research interests with talks, poster sessions and ample time for discussion! Networking, community interactions and industrial events will play a central role in the upcoming event. The purpose of which, is to bring together budding researchers to foster collaborations and highlight key areas of research. A short, yet absorbing talk will highlight opportunities available for young researchers after the completion of their studies. This is part of a series of symposiums funded by the RSC, previously held in York last year. We are pleased to announce that this event will continue in 2014 and will be held at the University of Sheffield Chemistry Department. This scientific meeting will be of interest to early career researchers from a variety of chemical disciplines who are enthusiastic about sharing the challenges, scope and impact of their innovative research! Registration for attendants is free and application to present posters or talks are open now, please visit http://www.sheffield.ac.uk/chemistry/nups Registration open until August 30th From owner-chemistry@ccl.net Wed Jul 16 16:33:00 2014 From: "Shahar Keinan skeinan{=}gmail.com" To: CCL Subject: CCL: Call for Papers - In Silico Drug Discovery Conference Message-Id: <-50331-140716125804-4156-N/Mi6tAQlOBizXrI2oeAUA!A!server.ccl.net> X-Original-From: "Shahar Keinan" Date: Wed, 16 Jul 2014 12:58:02 -0400 Sent to CCL by: "Shahar Keinan" [skeinan(-)gmail.com] Dear all, Please join us for the In Silico Drug Discovery Conference, to be held December 3-4, 2014 at the North Carolina Biotechnology Center in Durham, NC. Please submit abstracts in PDF format, according to the instructions and template downloaded from here: http://www.insiliconf.org/submit-an-abstract.html The In Silico Drug Discovery Conference combines the best of academic research and practical tool development for "in silico" drug discovery. Expert speakers, panelists, researchers, and product vendors will present state-of-the-art computer-aided drug design methods and case studies in a variety of formats including keynote speeches, paper presentations, posters, exhibits, and product demonstrations. We are seeking presenters of papers and posters to complete our agenda. KEYNOTE SPEAKERS: - Dr. Frank Brown, Merck & CO. - Dr. Christopher A. Lipinski, Melior Discovery - Dr. Pat Walters, Vertex Pharmaceuticalsnsiliconf.org/submit-an-abstract.html ABSTRACT CATEGORIES INCLUDE: - Computer-aided drug design (CADD) - Structural biology and target validation - Virtual screening methods - Systems biology considerations and target validation - QM/MM, molecular dynamics and free energy methods - Computational approached for fragment based drug discovery - Automatic scaffold design and scaffold hopping - ADME/Tox prediction by computer - Filtering for druggable properties - Collaborative drug discovery and secure information sharing - Accurate methods for binding affinity predictions - Intellectual property protection of in silico designs ADVISORY COMMITTEE: Rachelle J. Bienstock, PhD (Environmental Protection Agency) Frank Brown, PhD (Merck & CO) Shahar Keinan, PhD (Cloud Pharmaceuticals) Regina Politi, PhD (UNC at Chapel Hill, School of Pharmacy) Alex Tropsha, PhD (UNC at Chapel Hill, School of Pharmacy) Looking forward to seeing you all in RTP, Shahar From owner-chemistry@ccl.net Wed Jul 16 17:08:00 2014 From: "Samuel F Manzer samuel.manzer1990__gmail.com" To: CCL Subject: CCL: SCF Convergence Criteria Message-Id: <-50332-140716135313-25412-p40o42lPdD+rB7F+FrnMQg[*]server.ccl.net> X-Original-From: "Samuel F Manzer" Date: Wed, 16 Jul 2014 13:53:12 -0400 Sent to CCL by: "Samuel F Manzer" [samuel.manzer1990^^^gmail.com] Does anyone have one or more good references justifying the recommended SCF convergence criteria given by most major software packages for single points,optimizations,frequencies,and post-HF methods etc.?