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gaussian error link 101 Vanduser, Missouri

eigenvalues -- 1.80651 2.00802 2.24294 2.28103 2.51332 Alpha virt. File lengths (MBytes): RWF= 245 Int= 0 D2E= 0 Chk= 11 Scr= 1 Explanation of Error This is an input error. Determination of dummy atom variables in z-matrix conversion failed. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc.

I have now turned to QST3 using the first, last and intermediate scan step to determine my TS. Alternatively, a guess can also be read from the checkpoint or the input file. (Enter /scr1/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. You can grab any of those coordinates and copy/paste them as input for a new job. I have then tried a couple of basis sets. # opt=(calcfc,ts) wb97xd/3-21+g* scrf=(solvent=water) # opt=(calcfc,ts) wb97xd/6-31+g(d,p) scrf=(solvent=water) With the smaller basis set I was hoping to approximate a TS structure and

Theese problems were two years back I can see dates. An index facilitates rapid location of the required term. The combination of multiplicity N and M electrons is impossible. Rega, G.

May 22, 2014 Deleted For QSTn methods, the noeigentest doesn't do anything. This typically manifests itself when they vary a lot between levels, or if there is a large geometry change during the optimization. For example, request 12 processors on 1 node to enhance visualization throughput: 'srun --x11 --nodes=1 --ntasks=12 --time=2:00:00 --pty /bin/bash' load modules gaussian and gaussview; start gaussviewmodule load gaussianmodule load gaussviewgviewTutorials are available. Maximum Force 0.000401 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.010503 0.001800 NO RMS Displacement 0.003163 0.001200 NO Rarely, the coordinate system itself may be at fault.

NSaved=10 IEnMin=10 EnMin= -113.852967419271 IErMin=10 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-05-0.940D-05-0.470D-04-0.860D-04 0.496D-03 0.220D-02 Coeff-Com: -0.116D-01 0.478D-01-0.259D+00 0.122D+01 Coeff: 0.116D-05-0.940D-05-0.470D-04-0.860D-04 0.496D-03 your file has some structural defects. Job cpu time: 0 days 0 hours 3 minutes 56.2 seconds. Some parameters such as the currently selected convergence criteria are listed first.

B11.gjf May 9, 2013 All Answers (14) Sayyed Jalil Mahdizadeh · Ferdowsi University Of Mashhad Dear Chethan I believe i can help you if you upload both input and output files. Description of Error At the end of your output, you get lines such as Scan the potential surface. Variable Value No. by SCF=qc) (see SCF keyword).

Gill, B. Error termination via Lnk1e in /disc30/g98/l101.exe. Fixing the Error Restart optimization using Opt=CalcFC. The definition of the kilogram depends on an artefact conserved and used within our laboratories.

Fixing the Error Either specify the correct checkpoint file or variable. Charge and multiplicity card seems defective: Description of Error At the end of your output, you get lines such as ---- -2 1 ---- Z-Matrix taken from the checkpoint file: oxalate_2-_Aq1_C2.chk J. Above this, you have something like Operation on file out of range.

Please how may I solve it. May 22, 2014 Anthony Nash · University College London So, having made the change to: # opt=(qst3,NoEigenTest,calcfc) b3lyp/6-31G* Symmetry=None The final lines are: Error termination request processed by link 9999. of freedom 30 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. This happens, for example, if you set GAUSS_SCRDIR to a directory that doesn't exist.

W. Fixing the Error Put the charge/multiplicity line in, or put geom=allcheck in the route section. If these methods fail, another option would be to change the optimization method from the default to another type, such as opt=ef (if the number of variables is less than 50) eigenvalues -- 1.22933 1.27415 1.33708 1.62596 1.76972 Alpha virt.

FOPT requested but NVar= XX while NDOF= YY Description of Error At the end of your output, you get a line such as FOPT requested but NVar= 29 while NDOF= 15. Scuseria, M. Error termination via Lnk1e in /disc30/g98/l9999.exe. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.03, M.

Gonzalez, and J. Iyengar, J. May 14, 2013 Chethan Bk · Nanyang Technological University Dear Suriya Murthy I am looking for electronic structure of materials May 14, 2013 Chethan Bk · Nanyang Technological University dear Sayyed Product Info Tech Support Orders Workshops People Links Contact Us Home Gaussian 09 GaussView 5 Linda Windows Mac OS X Pricing More … Home G09 User's Reference G09 IOps Reference GaussView5

Youtube may be consulted for useful introductory and advanced user instruction.References:[1] Home: http://computing.chem.wisc.edu/software/g98.php[2] Troubleshooting: http://docs.notur.no/application-support/chemistry-applications/gaussian-1/gaussian-03-1/troubleshooting-gaussian-calculations[3] http://chemistry.ncssm.edu/book/Chap18Gaussian.pdf[4] http://chemistry.umeche.maine.edu/Modeling/GGGauss.html[5] http://superbeton.wordpress.com/2007/07/08/gaussian-error-messages/   High Performance Computing |  Crawford Hall | 10900 Euclid Avenue, Cleveland, OH 44106 Make sure these values match.Connection refused [...] died without ever signing in Sign in timed out after 0 worker connections. Job cpu time: 0 days 0 hours 0 minutes 0.7 seconds. Jaramillo, R.

This archive entry is frequently used as supplemental material in publications of theoretical results. (Enter /scr1/g03/l9999.exe) 1\1\GINC-TERMINUS\SP\RHF\6-31G(d)\C1H2O1\ZIPSE\18-Oct-2004\0\\#P HF/6- 31G(D) SCF=TIGHT\\test1 HF/6-31G(d) sp formaldehyde\\0,1\C\O,1,1.2\H,1 ,1.,2,120.\H,1,1.,2,120.,3,180.,0\\Version=x86-Linux-G03RevB.03\State= 1-A1\HF=-113.8529674\RMSD=2.649e-09\Dipole=0.,0.,-1.1094497\PG=C02V [C 2(C1O1),SGV(H2)]\\@ From a database of You are trying to define an atom in a Z-matrix using another non-existent atom (in the above example, X) Fixing the Error Fix the atom name. If assignment fails (e.g. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 18 10:34:16 2004.

NNew= 6.03366976D+01 NOld= 5.07835896D+01 Diff= 9.55D+00 Explanation of Error The conversion from redundant internal coordinates to Z-matrix coordinates failed because of the dummy atoms. Alpha occ. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc.