From "azhary" <azharyksu. How to resolve Gaussian error termination " Error termination via Lnk1e in FG16Wl103. LinkCPUGaussian Bug Severe Error Message 2070 (Windows) segmentation violationsegmentation fault (Linux)SCF Convergence L502Convergence failure L508Convergence failure Post-HF Convergence L913MAX. 3 spec. Gaussian is very sensitive to wrong formating. I have already made calculations for Pt with ECP but my ma thesis includes also non-ECP. 1 spec. As there is no info on the specific error, any method you got online for "how to solve the Gaussian 2070 error" is nonsense. Another one, ending in SSE42, will work on older hardware as well. Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. rovend. 15 Jan 2015. However, I'm having problems when it comes to generate the. inverse function equation worksheet legit dark web carding sites banesa me qera prishtine 100 euro. It also controls what geometry-related information is printed and use of. 3 spec. Search this website. 2GS2IRC (GS2,calcfc)IRC (LQA,calcfc)SCF. exe . Error termination via Lnk1e in disc30g98l202. 9 seconds. Modified 2 years, 1 month ago. 191 KB. 2 - Memory and similar errors. Gaussian log id jobcpu repeat . Fatemeh Keshavarz. File lengths. May be abbreviated to R when specified following the expression. I am new to Gaussian and want to calculate Hirshfeld charges from Gaussian 09 or 16. inp file, where N is the number of optimization steps (see OPT keyword). 00D00 Fact 0. This means that the Gaussian job terminated abnormally because an angle x in the z-matrix changed to become outside the allowed range of 0 < x < 180. Gaussian 09W Revision D. SE Take the tour to get familiar with this site. May 26, 2011 NBO charge Storage needed 1516606 in NPA, 2015471 in NBO (188743680 available) Unequal number. I think my communication to gaussian concerning the scf is wrong but I have tried everything regarding the scf restriction SCFconver9 SCF (conver9) scf (conver9) conver9. ), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc. ppt 34. Nov 17, 2017 This message Message body; Next message Emmanuel "AMBER MMPBSA&39;s output Which atoms are treated as Backbone Atoms (and Side Chain Atoms) for Nucleic Acids". File lengths (MBytes) RWF 1467 Int 0 D2E 0. Input rmp2fc6-311g(2d,2p). when I direct calculation with gaussian no error is generated . The analytical DFT method was impossible to calculate in Gaussian 03. ppt 34. 2017-07-23. Dear manoj singh, Sorry I do not understand this error message is it too short May I ask you to send a longer description of the end of the gaussian output . Error termination in Gaussian not handled by cobramm. The optimizer fails when angles of 180 are formed, leading to errors as follows Bend failed for angle 94 - 171 - 169 Tors failed for dihedral 95 - 94 - 171 - 169. 1 Nov 2021. Regards, Ben Roberts AMBER mailing list AMBERatambermd. Lets check for errors first Example 2 Checking for Eerrors grep -i error formaldehyde. Thank you. From FyD <fyd. 1 Angstrom. From anu chandra <anu80125. We aim find a molecule which can bind to the active site of the protein efficiently. exe There was no issue for the singlet system (both opt and freq). 9 seconds. 150000 IDFTD3 Error termination via Lnk1e in shareappsg09E01l. From "azhary" <azharyksu. Mobile view. exe at Sat Jan 15 191803 2022. brooklyn decker nude fakes reddit women over 30 redemptorists limerick mass times. Internal Forces Max 336. Go a little further and save those coordinates, etc. The geometry optimization with. This is shown as Fock matrices will be formed incrementally for 20 cycles. specrpm. If this condition is not met. Search this website. The optimizer fails when angles of 180 are formed, leading to errors as follows Bend failed. Mathematical expressions and equations can be formatted using &92;LaTeX syntax. Do I need to. 00D00 RedCarORedCr failed for GTrans. LOUANAS Hanane Laboratoire de Thermodynamique et Modlisation Molculaire , Facult de Chimie, USTHB , BP El Alia , Bab Ezzouar , Alger, Algerie. gaussian 16 C. 150000 IDFTD3 Error termination via Lnk1e in . However, I'm having problems when it comes to generate the. Error termination via Lnk1e in Applicationsg09l1. Remove is a synonym for Inactive. 0 seconds. Remove M from line ends using e. IOp (537N) By default, Gaussian will rebuild the Fock matrix in full for every 20 cycles of SCF iteration IOp (537)20 by default. mol2GaussView 5. doc Word 785461326. Explanation of Error, Typically, this occurs when you have run out of disk space. It has already been optimized and its frequencies checked at the HF level of theory. Error termination in Gaussian not handled by cobramm. wangxiaodong2tal. Error termination via lnk1e in gaussian. 191 KB. To contribute to our understanding of this astro-physical question, which ties directly to the fundamen-tal physical conditions of star formation in general, we performed an analysis of the young (0 100 Myr). As an example, I scan geometry modifying the bond length. Job cpu time 0 days 0 hours 0 minutes 0. inp file, where N is the number of optimization steps (see OPT keyword). Error termination request processed by link 9999. . We aim find a molecule which can bind to the active site of the protein efficiently. Elapsed time 0 days 0 hours 0 minutes 0. log . Mathematical expressions and equations can be formatted using &92;LaTeX syntax. I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. &183; &183; &183; &183; &183; &183; () 1. How to solve Use "scf (maxcyclen)" to setup the maximum of SCF cycle, and the default value of "n" is 128; (Suggestion let "n<512", because more cycle is not helpful. Error termination via Lnk1e in disc30g98. log grep "Number of steps exceeded" your Gaussian. 020301 0. means the width of the curve is 1. ), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc. If MP2Semidirect is requested this doesn't happen. 0 votes 0 thanks Badges Science topic Similar topics Computer Science and Engineering. Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. sudo echo 0 > procsyskernelrandomizevaspac IRCL123 Maximum number of corrector steps exceded. Post navigation. Supercomputing Institute. Top search Multiwfn Gaussian GROMACS . . 913020 17 O -0. Jian Lin2023 1180 2158; --2023 2150; RMIT. Supercomputing Institute. 913020 17 O -0. 150000 IDFTD3 Error termination via Lnk1e in shareappsg09E01l. Lets check for errors first Example 2 Checking for Eerrors grep -i error formaldehyde. The other is to rewrite the Hg line as Hg2. To contribute to our understanding of this astro-physical question, which ties directly to the fundamen-tal physical conditions of star formation in general, we performed an analysis of the young (0 100 Myr). These include geometry optimizations, frequency calculations, and CCSD and EOM-CCSD calculations. Retrieved from "httpswiki. S1L301 . From "azhary" <azharyksu. 541944954 Search for a local minimum. For the full-direct method this is a known problem (at least the gaussian guys know about it). I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. chk remains same. But, the gaussian calculation works very well, I've already verificated. Bernhard Schlegel. Elapsed time 0 days 0 hours 6 minutes 43. 9 seconds. 01 G09 D. Explanation of Error, Typically, this occurs when you have run out of disk space. Job cpu time 0 days 1 hours 53 minutes 10. As there is no info on the specific error, any method you got online for "how to solve the Gaussian 2070 error" is nonsense. Best regards Guendouzi Abdelkrim httpwww. Mar 09, 2018 This page was last edited on March 9, 2018, at 1234. We also changed the default behavior of cubegen so that it tests to see if there is a formchk file created by Gaussview and if so, compensate for the slightly different formatting. IMax3 JMax2 DiffMx 0. doc Word 785461326. Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. I found this input file for Methanol. Beijing Kein Research Center for Natural Sciences. Do I need to. . I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. May 26, 2011 NBO charge Storage needed 1516606 in NPA, 2015471 in NBO (188743680 available) Unequal number. inverse function equation worksheet legit dark web carding sites banesa me qera prishtine 100 euro. Reboot the machine. Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. 1 seconds. Error termination via Lnk1e at Sat Dec 17 184504 2016. The description of it is actually given many lines above. From anu chandra <anu80125. Missing data for FChkPn. It has already been optimized and its frequencies checked at the HF level of theory. I found this input file for Methanol. While questions about computational chemistry are on topic, questions about the usage of programs are only to a limited extend on topic. Error termination via Lnk1e in softG09RevC01g09l1002. 2 specspec. inp file, where N is the number of optimization steps (see OPT keyword). 2 specspec. This means that the Gaussian job terminated abnormally because an angle x in the z-matrix changed to become outside the allowed range of 0 < x < 180. Elapsed time 0 days 0 hours 6 minutes 43. See if B01 fixes the Linda problems we have with Gaussian 16 A03, which uses Linda 9. From this calculation, I got 1 imaginary frequency and the calculation was terminated normally. 913020 17 O -0. This tutorial is the supporting information for the article A Toolkit to Assist ONIOM Calculations (TAO) by Peng Tao and H. exe Solution Maximum number of optimization steps is twice the number of variables to be optimized. Error termination in Gaussian not handled by cobramm. Gaussian Inc . 9Gaussian 09GaussView 5. ----- Error termination via Lnk1e in disc30g98l716. I am trying to print orbital densities for a very large tetramer system, but when I try to generate the orbitals on Gaussview, the system crashes because of insufficient memory. >HF6-31G OPT FREQ M M ARGUSLAB-GENERAT Could be related to the M M characters This sometimes happens when you transfer files form windows to linux. 7. between the end of your molecule specification (i. 01 3-Jul-2019 10-Jun-2022 Route card not found. I wonder if the job did not converge because the number of steps exceeded. File lengths (MBytes) RWF 11 Int 0 D2E 0 Chk 10 Scr 1 Explanation of error. Thus, I am using the option "GradientOnly", and reading the force constants from the frequency calculation checkpoint file (same level of theory). Error termination via Lnk1e in. specrpm. 6 Mar 2015. First, there is almost no keyword that can systematically increase the chance of convergence in everyday calculation. Error termination via Lnk1e in optgaussiang09l502. I can not seen to find out what my miscommunication with gaussian is. 15 Jan 2015. Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. Gaussian Inc . Best regards Guendouzi Abdelkrim httpwww. Baruah, There is not needed to have an error in the input. Error termination via Lnk1e in Applicationsg09l1. GaussianM Gaussian 09 5. This is shown as Fock matrices will be formed incrementally for 20 cycles. A solution is that the order of your atoms should be the same in your atom list and the defined basis set. Gaussian errors are not always straightforward to interpret. We aim find a molecule which can bind to the active site of the protein efficiently. 2 seconds. Solution. . H 0. exe irc (maxcycle400), 20. From "azhary" <azharyksu. I found this input file for Methanol. 541944954 Search for a local minimum. I am connected to a supercomputer via SSH and my cluster uses Linux Scientific, I am using the Bash (Unix Shell), I load the modules of Gaussian 09 and Gaussview. Search this website. As there is no info on the specific error, any method you got online for "how to solve the Gaussian 2070 error" is nonsense. Normally Gaussian will terminate with a line such as Job cpu time 0 days 0 hours 26 minutes 18. 934107 16 O -0. ppt 34. 1 -syntax and similar errors 2 - Memory. While questions about computational chemistry are on topic, questions about the usage of programs are only to a limited extend on topic. . We aim find a molecule which can bind to the active site of the protein efficiently. 3 seconds. The error is as follows String too long in BldStC. Run scripts downloaded here should do this. To freeze the coordinates, I don&39;t use the option OptReadFreeze, you can solely use "Opt" and apply either "-1" or "0" just before your coordinates (and after your atoms) to freeze or allow the. MgviewMGaussianM Gaussian 09 5. , keep it as the default). Get a virtual cloud desktop with the Linux distro that you want in less than five minutes with Shells With over 10 pre-installed distros to choose from, the worry-free installation life is here Whether you are a digital nomad or just looking for flexibility, Shells can put your Linux machine on the device that you want to use. exe at Wed Oct 24 143105 2012. Dear all, I had the same problem. The following error message is appearing every time Old curvilinear step not converged, using linear step SCX 3. . 658469000 0. . This tutorial has been developed to demonstrate. fCarlier Group Gaussian User Manual I have developed a simple way to do this. APP; ; . brooklyn decker nude fakes reddit women over 30 redemptorists limerick mass times. The lines above will be a z-matrix, above which will contain lines such as Error on Z-matrix card number 9 angle Alpha is outside the. The next step is to use GaussView to set up the QM region in both the partial model (mmp2partialr04. Job cpu time 0 days 0 hours 0 minutes 0. Elapsed time 0 days 0 hours 6 minutes 43. Centro Conjunto de Investigacion en Quimica Sustentable Instituto de Quimica UNAM. 913020 17 O -0. specrpm. The first part of the Gaussian 16 output file states in considerable detail the. liyuanhe211 2021-3-12 1003 Ph3COHPh3OH . These include geometry. Could you check if you find in your Gaussian log file Optimization stopped. Error termination via Lnk1e in optsoftwaregaussiang16. Addressing the conversion of the 3ob-3-1, matsci-0-3, mio-1-1, and pbc-0-3 parameter sets (with fixes transferable to others). inp files from command line, use sed -i 'sM. Error termination via Lnk1e in globalappsgaussiang03. Gaussian Error termination in NtrErr ntran open failure. and that it will not use this program in any manner prohibited above. exe Gaussian . 913020 17 O -0. - QPERR ---A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. 3 -Convergence problems. Gaussian 16. I am connected to a supercomputer via SSH and my cluster uses Linux Scientific, I am using the Bash (Unix Shell), I load the modules of Gaussian 09 and Gaussview. Get a virtual cloud desktop with the Linux distro that you want in less than five minutes with Shells With over 10 pre-installed distros to choose from, the worry-free installation life is here Whether you are a digital nomad or just looking for flexibility, Shells can put your Linux machine on the device that you want to use. Gaussian log id jobcpu repeat . exe at Thu . In UAO cavity model, spheres are placed on groups of atoms, with hydrogens assigned to the heavy atom, they are bound to. specrpm. worcester 8000 life 228 fault code; 1990 honda civic rear disc brake conversion; snowflake foreign key example; dobbs v jackson pdf; shah rukh khan son and daughter. 150000 IDFTD3 Error termination via Lnk1e in shareappsg09E01l. in the Gaussian output (example of output below). 22 Aug 2010. 6 seconds. Try increasing specifyingOPT (MaxCycleN). Error termination via lnk1e in gaussian. Centro Conjunto de Investigacion en Quimica Sustentable Instituto de Quimica UNAM-> httpjoaquinbarroso. &92;begingroup Welcome to Chemistry. While there is some information available online about converting dftb. Error termination via lnk1e in gaussian. exe How to resolve the problem Gunasekaran Manonmani Dear Mandal, Initially, we have to check whether the input specification of reactant, product are correct. May 26, 2011 NBO charge Storage needed 1516606 in NPA, 2015471 in NBO (188743680 available) Unequal number. sa>; Subject CCLG MP2 frequency calculation; Date Sun, 1 Oct 2006 130016 0300. This is shown as Fock matrices will be formed incrementally for 20 cycles. Viewed 721 times. Solution and Discussions The first thing we should try first is to set "OPTCartesian", which can force Gaussian to use cartesian coordinates rather than inner. cannondale m300, jablrtv
exe at Tue Feb 12 153244 2013. . Error termination via lnk1e in gaussian
GROMACS is quite fast, flexible and meantime freely. I think my communication to gaussian concerning the scf is wrong but I have tried everything regarding the scf restriction SCFconver9 SCF (conver9) scf (conver9) conver9 I could really use some help here because apperantly converN is a suboption for the scf keyword. 412. about 5 times as much computation. 2GS2IRC (GS2,calcfc)IRC (LQA,calcfc)SCF. This means that the Gaussian job terminated abnormally because an angle x in the z-matrix changed to become outside the allowed range of 0 < x < 180. Sep 23, 2022 MgviewMGaussianM Gaussian 09 5. Job cpu time 0 days 0 hours 4 minutes 8. Beijing Kein Research Center for Natural Sciences. The analytical DFT method was impossible to calculate in Gaussian 03. Another one, ending in SSE42, will work on older hardware as well. Sep 23, 2022 MgviewMGaussianM Gaussian 09 5. Also the extra lines between the sections are a problem. Error termination request processed by link 9999. about 5 times as much computation. -- Number of steps exceeded,. exe Gaussian . As there is no info on the specific error, any method you got online for "how to solve the Gaussian 2070 error" is nonsense. Missing data for FChkPn. 19 Jul 2022. I have been performing isodesmic reaction calculations and one of my molecules is Fluoroform. Error termination via lnk1e in gaussian. Job cpu time 0 days 0 hours 4 minutes 8. Mobile view. gaussian , G09 esp atom radius mailist "This is a bug in Gaussian and it exists there for a long time. This involved changing the default behavior of how Gaussview creates formchk files. I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. exe at Fri Jun 10 115044 2022. For the full-direct method this is a known problem (at least the gaussian guys know about it). Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. The error is as follows String too long in BldStC. exe irc (maxcycle400), 20. inverse function equation worksheet legit dark web carding sites banesa me qera prishtine 100 euro. Normally Gaussian will terminate with a line such as Job cpu time 0 days 0 hours 26 minutes 18. Then I want to. 0; 2559; 3. out . 16-318 SCLim 0. specrpm. ; molecular energies structures vibrational frequencies electron densities utilizing ab initio, density functional theory, semi-empirical, molecular mechanics, and various hybrid methods. As there is no info on the specific error, any method you got online for "how to solve the Gaussian 2070 error" is nonsense. Tian Lu. gaussian 16 C. 3,818 The answer is quite simple and already given in the manual You can use this empirical dispersion method with other functionals via the IOps(3174-178) (S6 should be 1. The first part of the Gaussian 16 output file states in considerable detail the. Re termination Blu-ray. Using a centralized data repository to store patient information Reliance on Internet connection To mitigate the reliance on internet connection in smart hospitals, it is important to. There are multiple explanation sites of common errors on the internet because of this. ), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc. Error termination via Lnkle in 1103. 913020 17 O -0. Sep 23, 2022 MgviewMGaussianM Gaussian 09 5. The radius information is lost once it is used to calculate ESP. Aug 25, 2020 Gaussian often isn&39;t very straight forward with its errors. Please make sure, that you have enough space available to actually store the whole checkpoint file Gaussian09 did not crash during the simulation that produced the checkpoint file. This is shown as Fock matrices will be formed incrementally for 20 cycles. 01 G09 D. 913020 17 O -0. exe at Fri Feb 26 053024 2016. LinkCPUGaussian Bug Severe Error Message 2070 (Windows) segmentation violationsegmentation fault (Linux)SCF Convergence L502Convergence failure L508Convergence failure Post-HF Convergence L913MAX. While questions about computational chemistry are on topic, questions about the usage of programs are only to a limited extend on topic. As an example, I scan geometry modifying the bond length. Gaussian Keyword HF3-21G POPCHELP (Example Gaussian Out file is enclosed) After, Reg- Analyze Open your. I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. Die Nutzung beider Oberflchen wird beschrieben, und die Gemeinsamkeiten und Unterschiede bei der Anwendung als Pre- und Post-Processing-Werkzeug fr Gaussian werden aufgezeigt. s-1 and termination time as 60-70 s. 2GS2IRC (GS2,calcfc)IRC (LQA,calcfc)SCF. Fixing the error, This can happen if there are large geometry changes in a molecule, especially one composed of interacting fragments. exe Gaussian . I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. Solution. Addressing the conversion of the 3ob-3-1, matsci-0-3, mio-1-1, and pbc-0-3 parameter sets (with fixes transferable to others). I am generating a com file for geometry optimization for my structure. It also controls what geometry-related information is printed and use of. Dear Francois, The last 100 lines of output are 13 H 0. exe at Tue Feb 12 153244 2013. May 07, 2020 R6DS8 Unable to choose the S8 parameter , IExCor 402 IXCFnc 0 ScaHFX 0. 7 is created in the job directory N. ), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc. , keep it as the default). 1 OFFICE2007PDFCAD,CAXA,PROE,UG,SolidWorks. Elapsed time 0 days 0 hours 6 minutes 43. exe >> >> If he&39;s following the 1st excited state then he shouldn&39;t need more >> states (increasing "nstates" to 20 does not help). Sep 23, 2022 MgviewMGaussianM Gaussian 09 5. inp carefully for syntax errors in keywords - RdChkP. On Fri, Feb 25, 2011 at 259 AM, TJ Mustard <mustardt at onid. L301 L301 . L502 Convergence failure -- run terminated. Missing data for FChkPn. chk to temporary folder upon job start. Error termination via Lnk1e in C&92;G09W&92;l101. < Solution > Open the input file with GaussView, check the structure. If it fails for QST2 then you should guess the correct transition state structure in QST3. Error termination via Lnk1e in softg16c01avxg16l1. liyuanhe211 2021-3-12 1003 Ph3COHPh3OH . calculation with Gaussian 09 failed with the following error message. To freeze the coordinates, I don&39;t use the option OptReadFreeze, you can solely use "Opt" and apply either "-1" or "0" just before your coordinates (and after your atoms) to freeze or allow the. Nov 17, 2017 This message Message body; Next message Emmanuel "AMBER MMPBSA&39;s output Which atoms are treated as Backbone Atoms (and Side Chain Atoms) for Nucleic Acids". 0 seconds. Additionally, if your job terminates successfully Gaussian will print you a quote. Job cpu time 0 days 1 hours 53 minutes 10. 3 Oct 2019. May 02, 2017 Gaussian 16 Capabilities. File lengths (MBytes) RWF 60 Int 0 D2E 0. Something as simple as a "file not found" can seem baffling and cryptic. It does not matter if the previous optimization completed, was interrupted or failed. First, there is almost no keyword that can systematically increase the chance of convergence in everyday calculation. Error termination via Lnk1e in C&92;G09W&92;l101. It contains a charged Gandolinium ion in the middle of a buckyball. Hi Sir, I'm trying to do EDDM to the systems I am studying and I found your program, that seems to be very nice. 01 G09 D. I joined my input in a notepad file. SCFNoIncFock Incremental Fock matrix build is an acceleration technique where the Fock matrix is computed recursively using the difference density of the last 2 SCF cycles. As there is no info on the specific error, any method you got online for "how to solve the Gaussian 2070 error" is nonsense. File fort. How can I solve the problemError termination via Lnk1e in . Then I want to. fortnite 1v1 hack map code. We aim find a molecule which can bind to the active site of the protein efficiently. sa>; Subject CCLG MP2 frequency calculation; Date Sun, 1 Oct 2006 130016 0300. Job cpu time 0 days 0 hours 0 minutes 0. Retrieved from "httpswiki. How to resolve Gaussian error termination " Error termination via Lnk1e in FG16Wl103. 8 seconds. To contribute to our understanding of this astro-physical question, which ties directly to the fundamen-tal physical conditions of star formation in general, we performed an analysis of the young (0 100 Myr). ), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc. 2 - Memory and similar errors. Error termination via Lnk1e in C&92;G09W&92;l101. And that's where I'm stuck. a) use cavity model that also assigns spheres to hydrogens (e. I agree to Maysaa Alakbaree as water molecules will create unwanted bindings with the ligand molecule. exe Gaussian . Using GROMACS to perform molecular dynamics simulation is a very good choice. Job cpu time 0 days 0 hours 0 minutes 1. 2GS2IRC (GS2,calcfc)IRC (LQA,calcfc)SCF. exe There was no issue for the singlet system (both opt and freq). 9Gaussian 09GaussView 5. The description of it is actually given many lines above. . used sectional sofa