File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Explanation of Error You have requested a full optimization (FOpt), including checking the variables to make sure the It's done all the time. D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! SCF Done: E(RS-VWN) = -114.829282314 A.U.

Farkas, D. Sign up today to join our community of over 10+ million scientific professionals. D7 -180. I would like to learn computational modeling on heterogeneous catalysis (e.g hydrogen abstraction on acetone).

Can anyone help me with these error and other errors or tell me where can I find some details for the same. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. In some cases Gaussian uses a placeholder polarization functions with zero exponent. Trucks, H.

Gaussian is a federally registered trademark of Gaussian, Inc. Nakajima, Y. Rega, G. L.

D14 D(2,3,12,14) -150.0 estimate D2E/DX2 ! ! NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 19 Scr= 1 Explanation of Error During the optimization process, either the standard orientation or the point group of the molecule Quartic linear search produced a step of 0.19312.

B. CHEM. Requested convergence on MAX density matrix=1.00D-06. Truong, Ab initio study of water adsorption on TiO2(110): Molecular adsorption versus dissociative chemisorption, Chemical Physics Letters 299 (1998), 623-629.

SCF Done: E(RS-VWN) = -114.977412791 A.U. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then one should restart the optimization from the last step, It= 5 PL= 1.10D-03 DiagD=F ESCF= 6.365246 Diff= 1.47D-02 RMSDP= 8.71D-05. Linear search skipped for unknown reason.

You have had a change in point group, and you specified iop(2/15=4,2/16=2,2/17=7) to try to avoid program crashing. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 QC methods are still pretty far from a 'black box' where you can stick in your model and get a value. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within

It= 7 PL= 8.41D-05 DiagD=F ESCF= 6.364221 Diff=-3.97D-05 RMSDP= 6.42D-06. Initial convergence to 1.0D-05 achieved. Join for free An error occurred while rendering template. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Explanation of Error The SCF (self-consistent field) procedure has failed to converge.

Chen, M. galloc: could not allocate memory In the output file, you get galloc: could not allocate memory Explanation of Error This is a memory allocation error due to lack of memory. It= 4 PL= 1.45D-03 DiagD=F ESCF= 8.731716 Diff=-5.68D-02 RMSDP= 2.14D-04. J.

Austin, R. Zakrzewski, S. Quartic linear search produced a step of -0.16589. All calculations there have been done with Gaussian and cluster model.

Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1230111888 Hartrees. Jan 9, 2015 B. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Thanks in advance 2014-04-25 11:26 GMT+03:00 Karl Kirschner

after 13 cycles Convg = 0.3423D-08 -V/T = 1.9939 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Hasegawa, M.

Internal Forces: Max 0.000678936 RMS 0.000208875 Search for a local minimum. Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. eigenvalues -- 0.17718 0.18381 0.19268 0.19484 0.20604 Alpha virt. Baboul, S.

SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.807028 Diff= 2.54D+00 RMSDP= 2.36D-01. But note that what you're calculating is the difference in electronic energy. fd = 3 writwa writwa: File exists or Erroneous write. Quartic linear search produced a step of -0.10636.

I believe you already have a solid knowledge of quantum mechanics. It may be related to the pseudopotential problem above.