From owner-chemistry@ccl.net Fri Feb 24 02:16:00 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: <-46364-120224021512-8745-ewLo7Rm734N7K6f3yEZRcA*_*server.ccl.net> X-Original-From: "Reza Shojaei" Date: Fri, 24 Feb 2012 02:15:11 -0500 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 > > > > > > Reza> > > From owner-chemistry@ccl.net Fri Feb 24 03:04:00 2012 From: "eurisco1::pochta.ru" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46365-120224025605-24070-jUeM7HpEtDb3J95ldP4UaQ:+:server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Fri, 24 Feb 2012 11:56:01 +0400 MIME-Version: 1.0 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 -----Исходное сообщение----- > 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 Fri Feb 24 08:47:01 2012 From: "Mehmet Fatih Kaya mehmetfatihkaya88 * gmail.com" To: CCL Subject: CCL: Bcf file in gaussian under linux Message-Id: <-46366-120224083602-16479-BkHH/lMjD7Z4aERGWsahEg[]server.ccl.net> X-Original-From: "Mehmet Fatih Kaya" Date: Fri, 24 Feb 2012 08:35:56 -0500 Sent to CCL by: "Mehmet Fatih Kaya" [mehmetfatihkaya88. .. .gmail.com] Hi, I have some problem in these days. I made some .bcf file by G09W and ran them under windows, but i want to prepare same file for linux system. If i have sample bcf file , it will be wonderfull for me.. Could you please give me some explanations, advice and sample file? Thank you very much. this is bcf file for window: ! !User created batch file !start=1 ! C:\Users\user\Desktop\noka input\noka1.gjf , noka1.out C:\Users\user\Desktop\noka input\noka2.gjf , noka2.out C:\Users\user\Desktop\noka input\noka3.gjf , noka3.out C:\Users\user\Desktop\noka input\noka4.gjf , noka4.out With best wishes Mehmet Fatih KAYA From owner-chemistry@ccl.net Fri Feb 24 22:08:01 2012 From: "Billy McCann bwm0005===tigermail.auburn.edu" To: CCL Subject: CCL: SN1 Reaction Message-Id: <-46367-120224124530-24757-MIm+GacTAQtbcqK5SQJpfQ]-[server.ccl.net> X-Original-From: Billy McCann Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 24 Feb 2012 17:45:17 +0000 MIME-Version: 1.0 Sent to CCL by: Billy McCann [bwm0005*tigermail.auburn.edu] Hi Ly. The short answer is that, yes, you could use QST2 or QST3 key words for your TS optimization. I myself have found problems in optimizing the product and/or reactants of an SN1 reaction, though, due to the adding or leaving group being essentially an isolated species. I think the difficulty is because the isolated species can find itself in a relatively flat potential energy surface, but I digress. My strategy has been to place the leaving group or adding group in a chemically intuitive position, e.g. taking the bond which is being formed or broken and then stretching it somewhat beyond its equilibrium bond length. Alternatively, and perhaps better, you could perform an opt=modredundant calculation, perturbing the desired bond length to get a better estimate of its bond length at the transition structure. Then, instead of QST2 or QST3, I'll use opt=(calfc,ts,noeigentest). If calcfc doesn't work, I'll then change to calcall. This sort of process has worked for me when calculating SN1 and SN2 transition structures. Maybe someone else has a better and/or simpler solution. Hope that helps. Billy +++++++++++++++++++ Billy Wayne McCann Acevedo Research Auburn University, Alabama Office # = 334-844-6948 +++++++++++++++++++ -----Original Message----- > From: owner-chemistry+bwm0005==auburn.edu[A]ccl.net [mailto:owner-chemistry+bwm0005==auburn.edu[A]ccl.net] On Behalf Of Ly Minh Nguyen nguyenminhly2209#%#yahoo.com Sent: Wednesday, February 22, 2012 10:14 AM To: Billy McCann Subject: CCL: SN1 Reaction Sent to CCL by: "Ly Minh Nguyen" [nguyenminhly2209-$-yahoo.com] Dear sir, I'm Ly, Viet Nam I have a problem with SN1 reaction. I want to optimize transition state of SN1 subtitution reaction ( 2 structure ) but I don't know how to do this. Can I use QST2 and QST3 key word for optimizing ? Please help me. Thankshttp://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 Fri Feb 24 22:43:00 2012 From: "Rogelio Alejandro Delgado roge_16:-:hotmail.com" To: CCL Subject: CCL: Can somebody help me?? Message-Id: <-46368-120224135450-16959-fCiHbvz5e6DiYC1IRTpWYQ###server.ccl.net> X-Original-From: "Rogelio Alejandro Delgado" Date: Fri, 24 Feb 2012 13:54:49 -0500 Sent to CCL by: "Rogelio Alejandro Delgado" [roge_16 : hotmail.com] I did a OPT FREQ calculations for a organotin molecule, i got this line in the .out file Error termination request processed by link 9999. Error termination via Lnk1e in /home/g09/l9999.exe at Wed Feb 22 03:05:24 2012. Job cpu time: 2 days 18 hours 49 minutes 41.7 seconds. File lengths (MBytes): RWF= 342 Int= 0 D2E= 0 Chk= 32 Scr= 1 Ive been looking for a solution but I have not found it, can somebody help me too solove this please?. From owner-chemistry@ccl.net Fri Feb 24 23:17:00 2012 From: "Hoa Thi My Pham hoahoa9h**gmail.com" To: CCL Subject: CCL:G: Find the TS of SN1 reaction Message-Id: <-46369-120224220815-6044-943p0lG8lT2Wmd2K5i+QEA_+_server.ccl.net> X-Original-From: "Hoa Thi My Pham" Date: Fri, 24 Feb 2012 22:08:14 -0500 Sent to CCL by: "Hoa Thi My Pham" [hoahoa9h _ gmail.com] Dear sir, I'm Hoa, Vietnam 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 2012. Job cpu time: 0 days 14 hours 19 minutes 10.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 11 Scr= 1 I don't know why Please help me. Thanks so much From owner-chemistry@ccl.net Fri Feb 24 23:52:01 2012 From: "Hoa Thi My Pham hoahoa9h|-|gmail.com" To: CCL Subject: CCL:G: Find the TS of SN1 reaction Message-Id: <-46370-120224222525-21301-Rvk/GIof0+lKu4W83LdwyA]|[server.ccl.net> X-Original-From: "Hoa Thi My Pham" Date: Fri, 24 Feb 2012 22:25:24 -0500 Sent to CCL by: "Hoa Thi My Pham" [hoahoa9h*|*gmail.com] Dear sir, I'm Hoa, Vietnam I have a problem when using gaussian software I want to find the transition state in every step of the SN1 reaction to find The activation energy and the reaction path Can I find that by potimazating with keyworks QST2 or QST3 Please help me Thanks so much hoahoa9h-,-gmail.com