From owner-chemistry@ccl.net Wed Nov 6 03:50:00 2013 From: "Marcin Sterniczuk m.sterniczuk#%#ichtj.waw.pl" To: CCL Subject: CCL: frequency computation Message-Id: <-49301-131106034448-22262-8jw26Kxcgumhn/98xH6KSQ#server.ccl.net> X-Original-From: "Marcin Sterniczuk" Date: Wed, 6 Nov 2013 03:44:46 -0500 Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk%%ichtj.waw.pl] Hi, I would like compute IR frequencies of some bigger molecule (~100 atoms). I optimize it b3lyp/6-31g(d,p), and in second step I try to compute freq. The computations gives error about to low memory I think. Error termination in NtrErr: NtrErr called from FIOCnC. In input I have used: %mem=1700MB %rwf=1.rwf,15GB,2.rwf,15GB,3.rwf,15GB,4.rwf,15GB %nprocshared=4 # freq b3lyp/6-31g(d,p) nosymm geom=connectivity maxdisk=60GB I have made computation on PC Windows G09 version. I know that freq computation should be done with use of the same bases like optymalization. If it realy problem with too low memory, can I a little cut my optimizet structure and then compute freq, or I must ones again made opt process on smaller structure? From owner-chemistry@ccl.net Wed Nov 6 05:28:00 2013 From: "partha kundu partha1kundu_-_gmail.com" To: CCL Subject: CCL: NBO calculation Message-Id: <-49302-131106044611-24031-NS2kL+OTxMDFI+qm4z+jIg||server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=20cf301cbee493f74704ea7f04de Date: Wed, 6 Nov 2013 15:15:25 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu**gmail.com] --20cf301cbee493f74704ea7f04de Content-Type: text/plain; charset=ISO-8859-1 Dear All, I have done NBO calculation of some molecule. It is showing the e- occupancy of N-H bond to increase after some metal binding at some other group close to it. However the bond length of N-H has seen to increase which is counterintuitive. Similar trend I found for C-N bonds too.How can I explain this? What are the other things I need to look for? Thanks in advance. Partha --20cf301cbee493f74704ea7f04de Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All,
I have done NBO calculation o= f some molecule. It is showing the e- occupancy of N-H bond to increase aft= er some metal binding at some other group close to it. However the bond len= gth of N-H has seen to increase which is counterintuitive. Similar trend I = found for C-N bonds too.How can I explain this? What are the other things I= need to look for?
Thanks in advance.

Partha
--20cf301cbee493f74704ea7f04de-- From owner-chemistry@ccl.net Wed Nov 6 08:37:00 2013 From: "Emilio Xavier Esposito emilio.esposito{=}gmail.com" To: CCL Subject: CCL: The Teach-Discover-Treat 2014 Competition is open! Message-Id: <-49303-131106070220-2487-554A4mNhGfU5d+v3ygu7tA%x%server.ccl.net> X-Original-From: Emilio Xavier Esposito Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 6 Nov 2013 07:01:48 -0500 MIME-Version: 1.0 Sent to CCL by: Emilio Xavier Esposito [emilio.esposito|-|gmail.com] Teach-Discover-Treat (TDT) is excited to announce our 2014 Competition. We have four exciting challenges that focus on developing and disseminating computational workflows for drug discovery of neglected diseases with a premium on reproducibility. Three cash prizes - plus partial reimbursement of travel - will be awarded! Winners are required to present their work at the TDT Award symposium during the Fall 2014 ACS National Meeting in San Francisco, California. Create and submit computational workflows that inspire drug discovery activities using freely available software tools. Detailed information about the 2014 Competition can be found here: Submissions deadline is February 3, 2014. The TDT Steering Committee Hanneke Jansen, Rommie Amaro, Jane Tseng, Wendy Cornell, Patrick Walters and Emilio Xavier Esposito From owner-chemistry@ccl.net Wed Nov 6 09:38:01 2013 From: "Close, David M. CLOSED ~ mail.etsu.edu" To: CCL Subject: CCL: problem while running job Message-Id: <-49304-131106085641-2227-I0n5Hm8VsIH6pEEkWXOe1A,+,server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 6 Nov 2013 13:56:32 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu] Gurpreet: What this message is telling you is that the MP2 calculations take an enormous amount of temporary disk space during the calculations. You can see in the error message that you have exceeded this limit. You do not say what program you are using, or what type of computer you are using. This problem has been discussed on the CCL list. The solution depends on the software and the hardware. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu]=[ccl.net [mailto:owner-chemistry+closed==etsu.edu]=[ccl.net] On Behalf Of Gurpreet Kaur gurpreetkaur],[iisermohali.ac.in Sent: Tuesday, November 05, 2013 6:43 AM To: Close, David M. Subject: CCL: problem while running job Sent to CCL by: "Gurpreet Kaur" [gurpreetkaur-.-iisermohali.ac.in] Disk-based method using OVN memory for 8 occupieds at a time. Estimated scratch disk usage= 1778589824 words. Actual scratch disk usage= 1651100800 words. JobTyp=1 Pass 1: I= 1 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F. BNAloc error: IScrX=19998 has length= 992742400 needs 993564672. LAS= 658358400 NZItms= 658358400 IntFul= -1 NCl= 6 LBuc= 1048064 NBucs= 942 NDBuc= 698708 LASCl= 658358400 NPass= 1 LW1= 115941800 LW2= 132756630 Error termination via Lnk1e in C:\G09W\l906.exe at Tue Nov 05 16:12:52 2013. This message is appearing when I am trying to calculate single point energy, My input file is %nprocshared=4 %mem=1GB # mp2/6-31+g(d) geom=connectivity counterpoise=2 output=wfnhttp://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 Wed Nov 6 10:13:01 2013 From: "Jean-Pierre DJUKIC djukic:-:unistra.fr" To: CCL Subject: CCL: NBO calculation Message-Id: <-49305-131106094056-1998-8j6f3AxPC058lGFmHNEYEQ_-_server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 06 Nov 2013 15:40:43 +0100 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic-x-unistra.fr] Dear Partha, What is your functional that served to optimize your geometry ? are you comparing a range of cmpds modeled with the same functional/basis set ? How does the N-H bond relate to the metal ? remote interaction ? have you checked the natural charge variation of your ligand upon "metalation"? You ask too many questions and give few details, it is difficult to answer. Best regards, JP Le 06/11/2013 10:45, partha kundu partha1kundu_-_gmail.com a écrit : > Dear All, > I have done NBO calculation of some molecule. It is showing the e- > occupancy of N-H bond to increase after some metal binding at some other > group close to it. However the bond length of N-H has seen to increase > which is counterintuitive. Similar trend I found for C-N bonds too.How > can I explain this? What are the other things I need to look for? > Thanks in advance. > > Partha -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr Jean-Pierre DJUKIC (Đukić) (DR CNRS) Adresse postale: Institut de Chimie de Strasbourg UMR 7177 CNRS / Université de Strasbourg 4, rue Blaise Pascal 67000 Strasbourg Cedex. me joindre: Institut Le bel, aile nord, 9ème étage, pièce 942b, tel: +33 (0)368851523 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Conseiller scientifique de l'Université de Strasbourg , secteur 2 http://www.researcherid.com/rid/E-1262-2013 ================================================================== a.k.a. F4HCV From owner-chemistry@ccl.net Wed Nov 6 12:50:00 2013 From: "Douglas B Staple dstaple-#-dal.ca" To: CCL Subject: CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49306-131106094849-9094-M2HCwVEcpP+IeOo9J5DctA^-^server.ccl.net> X-Original-From: "Douglas B Staple" Date: Wed, 6 Nov 2013 09:48:48 -0500 Sent to CCL by: "Douglas B Staple" [dstaple^-^dal.ca] I am trying to do DFT calculations on anthracene using Gaussian 09. My plan was to use the PBE exchange and correlation functionals, with correlation corrected basis sets augmented with diffuse functions. The problem is that I can't get SCF convergence with the augmented basis. SCF convergence fails with the message "Convergence failure -- run terminated." Without the augmented basis, things work fine. The following route sections work (converge): # PBEPBE/cc-pVDZ SP # PBEPBE/cc-pVDZ Opt # PBEPBE/6-311++G** SP # PBEPBE/6-311++G** Opt The following route sections fail SCF convergence: # PBEPBE/AUG-cc-pVDZ SP # PBEPBE/AUG-cc-pVTZ SP # PBEPBE/AUG-cc-pVDZ NoSymm SP # B3LYP/AUG-cc-pVDZ SP # HF/AUG-cc-pVDZ SP I also tried starting with PBEPBE/cc-pVDZ Opt, and following with each of the following: # PBEPBE/AUG-cc-pVDZ SP Guess=Read Geom=Checkpoint # PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint # PBEPBE/AUG-cc-pVDZ SCF(MaxCycle=1024) SP Guess=Read Geom=Checkpoint # PBEPBE/AUG-cc-pVDZ NoSymm SP Guess=Read Geom=Checkpoint # PBEPBE/AUG-cc-pVTZ SP Guess=Read Geom=Checkpoint Of the ten failed calculations, nine gave the same error message, "Convergence failure -- run terminated." The only one that gave something different was "# PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint", which gave the message: Search did not lower the energy significantly. No lower point found -- try reversing direction. Density matrix breaks symmetry, PCut= 6.25D-03 Rerun with SCF=IntRep. I haven't tried exactly that, per-se, but I did previously try a calculation with a route section like: # PBEPBE/AUG-cc-pVDZ Integral(UltraFineGrid) SCF(QC,IntRep) Opt Which failed with the message: "No lower point found -- run aborted." If anyone can help me understand why these calculations are failing I'd really appreciate it. I've uploaded typical input and output files here: http://myweb.dal.ca/~dstaple/anthracene.gjf http://myweb.dal.ca/~dstaple/anthracene_stderr.txt http://myweb.dal.ca/~dstaple/anthracene_stdout.txt Best, Douglas Staple dstaple+/-dal.ca From owner-chemistry@ccl.net Wed Nov 6 16:04:00 2013 From: "Susi Lehtola susi.lehtola ~ alumni.helsinki.fi" To: CCL Subject: CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49307-131106133101-20048-6sf86EDJXnJ6JI0ARq/now/a\server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Wed, 6 Nov 2013 20:30:52 +0200 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola * alumni.helsinki.fi] On Wed, 6 Nov 2013 09:48:48 -0500 "Douglas B Staple dstaple-#-dal.ca" wrote: > Sent to CCL by: "Douglas B Staple" [dstaple^-^dal.ca] > I am trying to do DFT calculations on anthracene using Gaussian 09. My plan was to use the PBE exchange and correlation functionals, with correlation corrected basis sets augmented with diffuse functions. The problem is that I can't get SCF convergence with the augmented basis. SCF convergence fails with the message "Convergence failure -- run terminated." Without the augmented basis, things work fine. > > > If anyone can help me understand why these calculations are failing I'd really appreciate it. Convergence problems with DFT with diffuse basis sets are pretty common. The thing is that finding a proper minimum is trickier, because in contrast to HF, in DFT the energy surface isn't a quadratic function of the density matrix, and the floppy degrees of freedom in the diffuse basis sets can make convergence tricky. You might try truncating the basis set a bit by deleting the diffuse functions from the hydrogens, which are often unnecessary. (This is actually how Truhlar's group generated the calendar basis sets, see e.g. http://comporgchem.com/blog/?p=1943 ) You might also try SCF=XQC, which usually results in converged calculations. Using SCF=QC is generally a bad idea, because the quadratically convergent method is reeeeally slow far away from the optimum. XQC first uses the standard SCF scheme, and if it doesn't converge it switches to QC. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Postdoctoral researcher susi.lehtola\a/alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola\a/alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Wed Nov 6 16:39:00 2013 From: "Peterson, Kirk kipeters]![wsu.edu" To: CCL Subject: CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49308-131106141159-3486-NRYsRkm/Ng46QJeBdKGX1w_+_server.ccl.net> X-Original-From: "Peterson, Kirk" Content-ID: <2FC8645E7934E34AACF95E0A85CDEF70_+_ad.wsu.edu> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 6 Nov 2013 19:11:49 +0000 MIME-Version: 1.0 Sent to CCL by: "Peterson, Kirk" [kipeters.().wsu.edu] Douglas, I would imagine it is linear dependency issues. Remove the diffuse s function from the aug-cc-pVDZ basis set for each atom and I willing to bet things will be well-behaved. regards, -Kirk On Nov 6, 2013, at 6:48 AM, Douglas B Staple dstaple-#-dal.ca wrote: > > Sent to CCL by: "Douglas B Staple" [dstaple^-^dal.ca] > I am trying to do DFT calculations on anthracene using Gaussian 09. My plan was to use the PBE exchange and correlation functionals, with correlation corrected basis sets augmented with diffuse functions. The problem is that I can't get SCF convergence with the augmented basis. SCF convergence fails with the message "Convergence failure -- run terminated." Without the augmented basis, things work fine. > > The following route sections work (converge): > # PBEPBE/cc-pVDZ SP > # PBEPBE/cc-pVDZ Opt > # PBEPBE/6-311++G** SP > # PBEPBE/6-311++G** Opt > > The following route sections fail SCF convergence: > # PBEPBE/AUG-cc-pVDZ SP > # PBEPBE/AUG-cc-pVTZ SP > # PBEPBE/AUG-cc-pVDZ NoSymm SP > # B3LYP/AUG-cc-pVDZ SP > # HF/AUG-cc-pVDZ SP > > I also tried starting with PBEPBE/cc-pVDZ Opt, and following with each of the following: > # PBEPBE/AUG-cc-pVDZ SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ SCF(MaxCycle=1024) SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ NoSymm SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVTZ SP Guess=Read Geom=Checkpoint > > Of the ten failed calculations, nine gave the same error message, "Convergence failure -- run terminated." The only one that gave something different was "# PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint", which gave the message: > Search did not lower the energy significantly. > No lower point found -- try reversing direction. > Density matrix breaks symmetry, PCut= 6.25D-03 > Rerun with SCF=IntRep. > > I haven't tried exactly that, per-se, but I did previously try a calculation with a route section like: > # PBEPBE/AUG-cc-pVDZ Integral(UltraFineGrid) SCF(QC,IntRep) Opt > Which failed with the message: "No lower point found -- run aborted." > > If anyone can help me understand why these calculations are failing I'd really appreciate it. > > I've uploaded typical input and output files here: > http://myweb.dal.ca/~dstaple/anthracene.gjf > http://myweb.dal.ca/~dstaple/anthracene_stderr.txt > http://myweb.dal.ca/~dstaple/anthracene_stdout.txt > > Best, > > Douglas Staple > dstaple() dal.ca> > From owner-chemistry@ccl.net Wed Nov 6 18:34:00 2013 From: "Hugo Alejandro Jimenez Vazquez hjimenez===woodward.encb.ipn.mx" To: CCL Subject: CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49309-131106182652-1412-52gVL7VscTzArpZ7vH4KCw~~server.ccl.net> X-Original-From: Hugo Alejandro Jimenez Vazquez Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Wed, 6 Nov 2013 17:09:13 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Hugo Alejandro Jimenez Vazquez [hjimenez . woodward.encb.ipn.mx] Hi, Use the following options within the SCF keyword: SCF(NoVarAcc,NoIncFock,TIGHT) The description of each one can be found in the Gaussian manual. Include them along all the other optiones you need. This worked for me :-) Good luck! Hugo On Wed, 6 Nov 2013, Douglas B Staple dstaple-#-dal.ca wrote: > > Sent to CCL by: "Douglas B Staple" [dstaple^-^dal.ca] > I am trying to do DFT calculations on anthracene using Gaussian 09. My plan was to use the PBE exchange and correlation functionals, with correlation corrected basis sets augmented with diffuse functions. The problem is that I can't get SCF convergence with the augmented basis. SCF convergence fails with the message "Convergence failure -- run terminated." Without the augmented basis, things work fine. > > The following route sections work (converge): > # PBEPBE/cc-pVDZ SP > # PBEPBE/cc-pVDZ Opt > # PBEPBE/6-311++G** SP > # PBEPBE/6-311++G** Opt > > The following route sections fail SCF convergence: > # PBEPBE/AUG-cc-pVDZ SP > # PBEPBE/AUG-cc-pVTZ SP > # PBEPBE/AUG-cc-pVDZ NoSymm SP > # B3LYP/AUG-cc-pVDZ SP > # HF/AUG-cc-pVDZ SP > > I also tried starting with PBEPBE/cc-pVDZ Opt, and following with each of the following: > # PBEPBE/AUG-cc-pVDZ SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ SCF(MaxCycle=1024) SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ NoSymm SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVTZ SP Guess=Read Geom=Checkpoint > > Of the ten failed calculations, nine gave the same error message, "Convergence failure -- run terminated." The only one that gave something different was "# PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint", which gave the message: > Search did not lower the energy significantly. > No lower point found -- try reversing direction. > Density matrix breaks symmetry, PCut= 6.25D-03 > Rerun with SCF=IntRep. > > I haven't tried exactly that, per-se, but I did previously try a calculation with a route section like: > # PBEPBE/AUG-cc-pVDZ Integral(UltraFineGrid) SCF(QC,IntRep) Opt > Which failed with the message: "No lower point found -- run aborted." > > If anyone can help me understand why these calculations are failing I'd really appreciate it. > > I've uploaded typical input and output files here: > http://myweb.dal.ca/~dstaple/anthracene.gjf > http://myweb.dal.ca/~dstaple/anthracene_stderr.txt > http://myweb.dal.ca/~dstaple/anthracene_stdout.txt > > Best, > > Douglas Staple > dstaple() dal.ca> > From owner-chemistry@ccl.net Wed Nov 6 19:09:00 2013 From: "Dr. Vitaly Chaban vvchaban:-:gmail.com" To: CCL Subject: CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49310-131106181729-878-GxT205yc1kTRT4kR0oyaxA_-_server.ccl.net> X-Original-From: "Dr. Vitaly Chaban" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 7 Nov 2013 00:16:42 +0100 MIME-Version: 1.0 Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban{=}gmail.com] The larger is your system, the worse is SCF convergence. The larger is your basis set, the worse is SCF converge. Nothing surprising on the qualitative level of understanding, I believe. Decrease the requirements to SCF and see what happens. SCF=Conver=7 Dr. Vitaly V. Chaban On Wed, Nov 6, 2013 at 3:48 PM, Douglas B Staple dstaple-#-dal.ca wrote: > > Sent to CCL by: "Douglas B Staple" [dstaple^-^dal.ca] > I am trying to do DFT calculations on anthracene using Gaussian 09. My plan was to use the PBE exchange and correlation functionals, with correlation corrected basis sets augmented with diffuse functions. The problem is that I can't get SCF convergence with the augmented basis. SCF convergence fails with the message "Convergence failure -- run terminated." Without the augmented basis, things work fine. > > The following route sections work (converge): > # PBEPBE/cc-pVDZ SP > # PBEPBE/cc-pVDZ Opt > # PBEPBE/6-311++G** SP > # PBEPBE/6-311++G** Opt > > The following route sections fail SCF convergence: > # PBEPBE/AUG-cc-pVDZ SP > # PBEPBE/AUG-cc-pVTZ SP > # PBEPBE/AUG-cc-pVDZ NoSymm SP > # B3LYP/AUG-cc-pVDZ SP > # HF/AUG-cc-pVDZ SP > > I also tried starting with PBEPBE/cc-pVDZ Opt, and following with each of the following: > # PBEPBE/AUG-cc-pVDZ SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ SCF(MaxCycle=1024) SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVDZ NoSymm SP Guess=Read Geom=Checkpoint > # PBEPBE/AUG-cc-pVTZ SP Guess=Read Geom=Checkpoint > > Of the ten failed calculations, nine gave the same error message, "Convergence failure -- run terminated." The only one that gave something different was "# PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint", which gave the message: > Search did not lower the energy significantly. > No lower point found -- try reversing direction. > Density matrix breaks symmetry, PCut= 6.25D-03 > Rerun with SCF=IntRep. > > I haven't tried exactly that, per-se, but I did previously try a calculation with a route section like: > # PBEPBE/AUG-cc-pVDZ Integral(UltraFineGrid) SCF(QC,IntRep) Opt > Which failed with the message: "No lower point found -- run aborted." > > If anyone can help me understand why these calculations are failing I'd really appreciate it. > > I've uploaded typical input and output files here: > http://myweb.dal.ca/~dstaple/anthracene.gjf > http://myweb.dal.ca/~dstaple/anthracene_stderr.txt > http://myweb.dal.ca/~dstaple/anthracene_stdout.txt > > Best, > > Douglas Staple > dstaple() dal.ca> >