From owner-chemistry@ccl.net Sat May 14 09:09:01 2016 From: "Daniel Morales Salazar danielmoralessalazar91]_[gmail.com" To: CCL Subject: CCL: Not able to optimize structure - bisphosphole Message-Id: <-52199-160514084910-9297-fbewr/jwGETcj4/FGzizEQ|server.ccl.net> X-Original-From: "Daniel Morales Salazar" Date: Sat, 14 May 2016 08:49:09 -0400 Sent to CCL by: "Daniel Morales Salazar" [danielmoralessalazar91*|*gmail.com] Hello, I am trying to optimize a molecule with the chemical formula CH52O18P4S4W2, which contains thiophenes-phospholes, phenyl groups, and tungsten pentacarbonyl substituents. It is a large and especially bulky molecule. I have tried using MM and Semi-empirical methods (PM6) unsuccessfully. The only converged trial so far was one with the "loose" keyword using PM6, which crashed in the following calculation with stricter parameters when I did not use the keyword. I have tried the keywords calcfc, qc, cartesian, etc. Any advice for these types of cases? Semi-empirical jobs crash with the message: "Symmetry turned off by external request. DSYEV returned Info= 2 IAlg= 2 N= 3 NDim= 3 NE2= 2. Diagonalization in DiagDN failed." MM methods crash with the message: " Error termination request processed by link 9999." I have the feeling that the initial geometries are not so bad even! Thank you very much for your help. Sincerely, Daniel Morales Salazar From owner-chemistry@ccl.net Sat May 14 11:03:00 2016 From: "Sharvan Kumar shravan.aug12**gmail.com" To: CCL Subject: CCL:G: Help Regarding AICD software Message-Id: <-52200-160514075213-6619-ZrLmDcMZjY0vZYu6Ha7ppw##server.ccl.net> X-Original-From: "Sharvan Kumar" Date: Sat, 14 May 2016 07:52:12 -0400 Sent to CCL by: "Sharvan Kumar" [shravan.aug12|,|gmail.com] Dear Sir, I have received AICD software and I have Gaussian g09 with D.01 extension but I could not run the AICD software. Please help me regarding this. Thanking you. Regards, Sharvan PhD student SPS, JNU, New Delhi India From owner-chemistry@ccl.net Sat May 14 13:48:01 2016 From: "Alcides Simao alsimao-,-gmail.com" To: CCL Subject: CCL:G: Help Regarding AICD software Message-Id: <-52201-160514130529-6788-0yNP4KeTXFGa2DL8UHk+iQ]~[server.ccl.net> X-Original-From: Alcides Simao Content-Type: multipart/alternative; boundary=089e01176131ac83840532d06587 Date: Sat, 14 May 2016 17:05:14 +0000 MIME-Version: 1.0 Sent to CCL by: Alcides Simao [alsimao~!~gmail.com] --089e01176131ac83840532d06587 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Sharvan That's really not enough info to help you out. How about walking the extra mile and gives us some hardware specifications, AICD homapage, OS you're using, and a list of the programs you need to run it (if you really need it), like compilers, interpreters, etc? (gfortran, f77, gcc, gcc++, ifortran, ATLAS, LAPACK, MPICH, etc) We can't automagically work out a solution just because you have a problem - we need data to help you out. Or else, we can't. Best, Alcides Sim=C3=A3o, AMRSC Sharvan Kumar shravan.aug12**gmail.com escreveu no dia s=C3=A1bado, 14/05/2016 =C3=A0s 17:04: > > Sent to CCL by: "Sharvan Kumar" [shravan.aug12|,|gmail.com] > Dear Sir, > I have received AICD software and I have Gaussian g09 with D.01 extension > but I could not run the AICD software. Please help me regarding this. > Thanking you. > Regards, > Sharvan > PhD student > SPS, JNU, New Delhi > India > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > -- Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student University of Coimbra Office: +351 239 852 080 / Fax: +351 239 827 703 Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 COIMBRA, PORTUGAL Website: http://www.qui.uc.pt/ This e-mail message may contain confidential or legally privileged information and is intended only for the use of the intended recipient(s). Any unauthorized disclosure, dissemination, distribution, copying or the taking of any action in reliance on the information herein is prohibited. E-mails are not secure and cannot be guaranteed to be error free as they can be intercepted, amended, or contain viruses. Anyone who communicates with us by e-mail is deemed to have accepted these risks. University of Coimbra is not responsible for errors or omissions in this message and denies any responsibility for any damage arising from the use of e-mail. Any opinion and other statement contained in this message and any attachment are solely those of the author and do not necessarily represent those of the company. [image: Follow me on ResearchGate] --089e01176131ac83840532d06587 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Sharvan

That's really not enough info to h= elp you out. How about walking the extra mile and gives us some hardware sp= ecifications, AICD homapage, OS you're using, and a list of the program= s you need to run it (if you really need it), like compilers, interpreters,= etc? (gfortran, f77, gcc, gcc++, ifortran, ATLAS, LAPACK, MPICH, etc)
<= br>We can't automagically work out a solution just because you have a p= roblem - we need data to help you out. Or else, we can't.

Best,<= br>
Alcides Sim=C3=A3o, AMRSC

Sharvan Kumar shravan.aug12**gmail.= com <owner-chemistry!=!ccl.= net> escreveu no dia s=C3=A1bado, 14/05/2016 =C3=A0s 17:04:

Sent to CCL by: "Sharvan=C2=A0 Kumar" [shravan.aug12|,|gmail.com]
Dear Sir,
I have received AICD software and I have Gaussian g09 with D.01 extension b= ut I could not run the AICD software. Please help me regarding this.
Thanking you.
Regards,
Sharvan
PhD student
SPS, JNU, New Delhi
India



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Alcides P= into Sim=C3=A3o, AMRSC, PhD. Student

University of Coimbra=C2=A0Office:=C2=A0+351 239 852 08= 0=C2=A0/ Fax:=C2=A0+351 239 827 703=C2=A0=
Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535= COIMBRA, PORTUGAL
Website:=C2=A0http:/= /www.qui.uc.pt/

This e-mail message may contain confidential or legally privileg= ed information and is intended only for the use of the intended recipient(s= ). Any unauthorized disclosure, dissemination, distribution, copying or the= taking of any action in reliance on the information herein is prohibited. = E-mails are not secure and cannot be guaranteed to be error free as they ca= n be intercepted, amended, or contain viruses. Anyone who communicates with= us by e-mail is deemed to have accepted these risks. University of Coimbra= is not responsible for errors or omissions in this message and denies any = responsibility for any damage arising from the use of e-mail. Any opinion a= nd other statement contained in this message and any attachment are solely = those of the author and do not necessarily represent those of the company.<= /span>

3D"Follow
<= /p>


--089e01176131ac83840532d06587-- From owner-chemistry@ccl.net Sat May 14 22:29:01 2016 From: "Suman Layek slayek|udcoled.com" To: CCL Subject: CCL: Not able to optimize structure - bisphosphole Message-Id: <-52202-160514222745-29121-fsHEPFm9WwaJ/i0gKnUGVw,+,server.ccl.net> X-Original-From: Suman Layek Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 15 May 2016 02:28:06 +0000 MIME-Version: 1.0 Sent to CCL by: Suman Layek [slayek.:.udcoled.com] Try nosymm ________________________________________ > From: owner-chemistry+slayek==universaldisplay.com(!)ccl.net [owner-chemistry+slayek==universaldisplay.com(!)ccl.net] on behalf of Daniel Morales Salazar danielmoralessalazar91]_[gmail.com [owner-chemistry(!)ccl.net] Sent: Saturday, May 14, 2016 8:49 AM To: Suman Layek Subject: CCL: Not able to optimize structure - bisphosphole Sent to CCL by: "Daniel Morales Salazar" [danielmoralessalazar91*|*gmail.com] Hello, I am trying to optimize a molecule with the chemical formula CH52O18P4S4W2, which contains thiophenes-phospholes, phenyl groups, and tungsten pentacarbonyl substituents. It is a large and especially bulky molecule. I have tried using MM and Semi-empirical methods (PM6) unsuccessfully. The only converged trial so far was one with the "loose" keyword using PM6, which crashed in the following calculation with stricter parameters when I did not use the keyword. I have tried the keywords calcfc, qc, cartesian, etc. Any advice for these types of cases? Semi-empirical jobs crash with the message: "Symmetry turned off by external request. DSYEV returned Info= 2 IAlg= 2 N= 3 NDim= 3 NE2= 2. Diagonalization in DiagDN failed." MM methods crash with the message: " Error termination request processed by link 9999." I have the feeling that the initial geometries are not so bad even! Thank you very much for your help. Sincerely, Daniel Morales Salazarhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt