Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31542.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31543. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ formate_3358 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3556 -0.1121 0. O 0.965 -1.1691 0. O -0.8654 -0.1121 0. H 0.8517 0.7444 0. H -1.3068 0.649 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2201 estimate D2E/DX2 ! ! R2 R(1,3) 1.221 estimate D2E/DX2 ! ! R3 R(1,4) 0.9898 estimate D2E/DX2 ! ! R4 R(3,5) 0.8798 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9651 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9548 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0802 estimate D2E/DX2 ! ! A4 A(1,3,5) 120.1116 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220089 0.000000 3 O 1.221000 2.113673 0.000000 4 H 0.989802 1.916851 1.918860 0.000000 5 H 1.828345 2.909736 0.879834 2.160607 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.380689 0.000000 2 8 0 1.157089 -0.006303 -0.000000 3 8 0 -0.913878 -0.429044 0.000000 4 1 0 -0.196692 1.350751 0.000000 5 1 0 -1.748992 -0.152110 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 94.8126468 12.9585575 11.4004028 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.5151262320 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -189.708766475 A.U. after 13 cycles Convg = 0.3722D-08 -V/T = 2.0047 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21528 -19.11708 -10.30612 -1.17457 -1.01140 Alpha occ. eigenvalues -- -0.70796 -0.62143 -0.47705 -0.45170 -0.38611 Alpha occ. eigenvalues -- -0.31146 -0.26321 Alpha virt. eigenvalues -- 0.01898 0.06434 0.16070 0.27645 0.33564 Alpha virt. eigenvalues -- 0.50073 0.58916 0.63536 0.67894 0.82024 Alpha virt. eigenvalues -- 0.88112 0.89340 0.91173 0.99836 1.00298 Alpha virt. eigenvalues -- 1.07706 1.21459 1.39303 1.40474 1.43564 Alpha virt. eigenvalues -- 1.45467 1.74998 1.75403 1.84515 1.86882 Alpha virt. eigenvalues -- 1.95092 2.17971 2.40431 2.50899 2.56398 Alpha virt. eigenvalues -- 2.65956 2.82361 2.92723 3.13176 3.75500 Alpha virt. eigenvalues -- 3.86355 4.17114 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.320363 2 O -0.429504 3 O -0.414288 4 H 0.109150 5 H 0.414278 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.429514 2 O -0.429504 3 O -0.000010 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 123.7745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1450 Y= 1.6567 Z= 0.0000 Tot= 4.4638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.152487553 RMS 0.069857197 Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.04060 0.04060 0.16000 0.16000 0.22000 Eigenvalues --- 0.49527 0.77018 0.94942 0.953441000.00000 Quadratic step=3.374D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.878D-02. Angle between NR and scaled steps= 4.25 degrees. Angle between quadratic step and forces= 20.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09009359 RMS(Int)= 0.00330926 Iteration 2 RMS(Cart)= 0.00491891 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30563 -0.00188 0.00000 -0.00186 -0.00186 2.30377 R2 2.30736 0.15249 0.00000 0.15125 0.15125 2.45860 R3 1.87045 0.10237 0.00000 0.18476 0.18476 2.05522 R4 1.66264 0.11958 0.00000 0.14425 0.14425 1.80689 A1 2.09379 0.01774 0.00000 0.06364 0.06364 2.15743 A2 2.09361 -0.00230 0.00000 -0.00179 -0.00179 2.09181 A3 2.09579 -0.01544 0.00000 -0.06185 -0.06185 2.03395 A4 2.09634 -0.01442 0.00000 -0.06589 -0.06589 2.03045 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.152488 0.002500 NO RMS Force 0.069857 0.001667 NO Maximum Displacement 0.132864 0.010000 NO RMS Displacement 0.089321 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219105 0.000000 3 O 1.301037 2.221465 0.000000 4 H 1.087574 1.997240 2.034660 0.000000 5 H 1.926324 3.043929 0.956167 2.214165 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.369502 0.000000 2 8 0 1.194260 0.124632 0.000000 3 8 0 -0.923156 -0.547275 -0.000000 4 1 0 -0.340856 1.402281 0.000000 5 1 0 -1.827974 -0.238148 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 92.0001721 11.7468631 10.4168126 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4293397539 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -189.743134318 A.U. after 13 cycles Convg = 0.9165D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036591786 RMS 0.016193907 Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.04060 0.04060 0.15272 0.16001 0.22653 Eigenvalues --- 0.50041 0.73872 0.86448 0.990621000.00000 DIIS coeff's: 1.21280 -0.21280 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05289544 RMS(Int)= 0.00298525 Iteration 2 RMS(Cart)= 0.00305563 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30377 -0.02346 -0.00040 -0.02953 -0.02993 2.27384 R2 2.45860 0.03659 0.03219 0.02171 0.05389 2.51249 R3 2.05522 0.01307 0.03932 -0.00081 0.03851 2.09372 R4 1.80689 0.01396 0.03070 -0.00234 0.02836 1.83525 A1 2.15743 -0.00519 0.01354 -0.04193 -0.02838 2.12904 A2 2.09181 0.00879 -0.00038 0.06099 0.06061 2.15243 A3 2.03395 -0.00360 -0.01316 -0.01907 -0.03223 2.00172 A4 2.03045 -0.01582 -0.01402 -0.10471 -0.11874 1.91171 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036592 0.002500 NO RMS Force 0.016194 0.001667 NO Maximum Displacement 0.115859 0.010000 NO RMS Displacement 0.054289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203267 0.000000 3 O 1.329555 2.215943 0.000000 4 H 1.107951 2.034759 2.055701 0.000000 5 H 1.890591 2.999867 0.971172 2.119037 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.382452 0.000000 2 8 0 1.181683 0.155569 -0.000000 3 8 0 -0.904269 -0.592235 0.000000 4 1 0 -0.423215 1.406388 0.000000 5 1 0 -1.796099 -0.207770 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.3978882 11.8495321 10.4203708 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2026561423 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -189.746682283 A.U. after 12 cycles Convg = 0.9509D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018867766 RMS 0.006413131 Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 Eigenvalues --- 0.04060 0.04060 0.14624 0.16649 0.24840 Eigenvalues --- 0.47118 0.61963 0.83935 0.998391000.00000 DIIS coeff's: 0.98328 0.10019 -0.08348 Cosine: 0.997 > 0.840 Length: 0.800 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01144908 RMS(Int)= 0.00006981 Iteration 2 RMS(Cart)= 0.00007542 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27384 -0.00416 0.00035 -0.00776 -0.00742 2.26643 R2 2.51249 0.01887 0.01172 0.01343 0.02515 2.53765 R3 2.09372 -0.00006 0.01478 -0.01123 0.00355 2.09727 R4 1.83525 0.00127 0.01157 -0.00697 0.00460 1.83985 A1 2.12904 0.00433 0.00579 0.00971 0.01549 2.14454 A2 2.15243 -0.00099 -0.00116 0.00503 0.00387 2.15629 A3 2.00172 -0.00334 -0.00462 -0.01474 -0.01936 1.98236 A4 1.91171 0.00235 -0.00352 0.00620 0.00268 1.91439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018868 0.002500 NO RMS Force 0.006413 0.001667 NO Maximum Displacement 0.019370 0.010000 NO RMS Displacement 0.011462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199342 0.000000 3 O 1.342865 2.233841 0.000000 4 H 1.109830 2.035012 2.056066 0.000000 5 H 1.905800 3.015399 0.973606 2.117210 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.380138 -0.000000 2 8 0 1.183593 0.186418 -0.000000 3 8 0 -0.901475 -0.615165 0.000000 4 1 0 -0.455851 1.392028 -0.000000 5 1 0 -1.801091 -0.242875 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.5069691 11.6642509 10.2923332 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9231011775 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -189.747089118 A.U. after 9 cycles Convg = 0.6457D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007551722 RMS 0.002472644 Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.69D-02 DXMaxT set to 4.81D-01 Eigenvalues --- 0.04060 0.04060 0.15231 0.16710 0.26891 Eigenvalues --- 0.45118 0.53563 0.79285 0.989211000.00000 DIIS coeff's: 1.37235 -0.30268 -0.07947 0.00980 Cosine: 0.999 > 0.710 Length: 1.021 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00405583 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26643 -0.00074 -0.00483 0.00169 -0.00314 2.26329 R2 2.53765 0.00755 0.01164 0.00518 0.01682 2.55447 R3 2.09727 -0.00096 0.00220 -0.00205 0.00015 2.09742 R4 1.83985 -0.00148 0.00228 -0.00246 -0.00019 1.83966 A1 2.14454 -0.00055 0.00317 -0.00566 -0.00249 2.14204 A2 2.15629 0.00031 0.00568 -0.00088 0.00480 2.16110 A3 1.98236 0.00024 -0.00885 0.00654 -0.00231 1.98005 A4 1.91439 0.00002 -0.00663 0.00246 -0.00417 1.91022 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007552 0.002500 NO RMS Force 0.002473 0.001667 NO Maximum Displacement 0.009342 0.010000 YES RMS Displacement 0.004055 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197682 0.000000 3 O 1.351765 2.238842 0.000000 4 H 1.109908 2.036213 2.062328 0.000000 5 H 1.910830 3.017606 0.973507 2.119922 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.383403 0.000000 2 8 0 1.182959 0.196187 -0.000000 3 8 0 -0.899640 -0.625516 0.000000 4 1 0 -0.466058 1.390719 0.000000 5 1 0 -1.800498 -0.256503 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.9194203 11.6134516 10.2446469 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7810595050 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -189.747162294 A.U. after 9 cycles Convg = 0.1618D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001310283 RMS 0.000710841 Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.86D-02 DXMaxT set to 4.81D-01 Eigenvalues --- 0.04060 0.04060 0.15006 0.16634 0.27325 Eigenvalues --- 0.42595 0.48726 0.73350 1.002301000.00000 DIIS coeff's: 1.38795 -0.41182 0.00214 0.01354 0.00818 Cosine: 0.985 > 0.500 Length: 1.200 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00126376 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.26329 0.00079 -0.00037 0.00107 0.00070 2.26399 R2 2.55447 0.00104 0.00352 0.00029 0.00381 2.55827 R3 2.09742 -0.00125 -0.00238 -0.00068 -0.00306 2.09437 R4 1.83966 -0.00131 -0.00198 -0.00007 -0.00205 1.83762 A1 2.14204 -0.00017 -0.00124 0.00037 -0.00087 2.14117 A2 2.16110 0.00007 0.00047 0.00049 0.00096 2.16206 A3 1.98005 0.00010 0.00077 -0.00086 -0.00009 1.97996 A4 1.91022 0.00009 0.00144 -0.00131 0.00012 1.91035 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001310 0.002500 YES RMS Force 0.000711 0.001667 YES Maximum Displacement 0.001975 0.010000 YES RMS Displacement 0.001264 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1977 -DE/DX = 0.0008 ! ! R2 R(1,3) 1.3518 -DE/DX = 0.001 ! ! R3 R(1,4) 1.1099 -DE/DX = -0.0013 ! ! R4 R(3,5) 0.9735 -DE/DX = -0.0013 ! ! A1 A(2,1,3) 122.7299 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 123.8218 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 113.4483 -DE/DX = 0.0001 ! ! A4 A(1,3,5) 109.4478 -DE/DX = 0.0001 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197682 0.000000 3 O 1.351765 2.238842 0.000000 4 H 1.109908 2.036213 2.062328 0.000000 5 H 1.910830 3.017606 0.973507 2.119922 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.383403 0.000000 2 8 0 1.182959 0.196187 0.000000 3 8 0 -0.899640 -0.625516 -0.000000 4 1 0 -0.466058 1.390719 0.000000 5 1 0 -1.800498 -0.256503 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.9194203 11.6134516 10.2446469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21129 -19.15063 -10.32986 -1.11191 -1.03380 Alpha occ. eigenvalues -- -0.64097 -0.58329 -0.45477 -0.44707 -0.40283 Alpha occ. eigenvalues -- -0.32901 -0.28729 Alpha virt. eigenvalues -- 0.00046 0.04498 0.11992 0.26838 0.29031 Alpha virt. eigenvalues -- 0.50491 0.53028 0.66057 0.67454 0.78162 Alpha virt. eigenvalues -- 0.81230 0.85598 0.89968 0.94354 0.99011 Alpha virt. eigenvalues -- 1.06464 1.16279 1.38331 1.39434 1.45748 Alpha virt. eigenvalues -- 1.46731 1.69165 1.73545 1.83369 1.84038 Alpha virt. eigenvalues -- 1.84976 2.06866 2.32755 2.39916 2.48851 Alpha virt. eigenvalues -- 2.62586 2.70594 2.91447 2.98526 3.69498 Alpha virt. eigenvalues -- 3.82369 4.13618 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.372568 2 O -0.378184 3 O -0.512764 4 H 0.108223 5 H 0.410157 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.480791 2 O -0.378184 3 O -0.102607 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 134.4649 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5710 Y= 1.4931 Z= -0.0000 Tot= 3.8705 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C1H2O2\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\formate_3358\\0,1\C,0.2883275328,0.252 715162,0.\O,0.9272699574,-0.7602976253,0.\O,-1.0633885996,0.2642480521 ,0.\H,0.7386554166,1.2671612872,0.\H,-1.3796714762,1.1849443262,0.\\Ve rsion=IA64L-G03RevC.02\State=1-A'\HF=-189.7471623\RMSD=1.618e-09\RMSF= 9.158e-04\Dipole=-0.4842805,1.4437265,0.\PG=CS [SG(C1H2O2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:20:49 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31542.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------ formate_3358 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.2883275328,0.252715162,0. O,0,0.9272699574,-0.7602976253,0. O,0,-1.0633885996,0.2642480521,0. H,0,0.7386554166,1.2671612872,0. H,0,-1.3796714762,1.1849443262,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197682 0.000000 3 O 1.351765 2.238842 0.000000 4 H 1.109908 2.036213 2.062328 0.000000 5 H 1.910830 3.017606 0.973507 2.119922 0.000000 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.383403 -0.000000 2 8 0 1.182959 0.196187 0.000000 3 8 0 -0.899640 -0.625516 -0.000000 4 1 0 -0.466058 1.390719 -0.000000 5 1 0 -1.800498 -0.256503 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.9194203 11.6134516 10.2446469 37 basis functions, 57 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7810595050 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') SCF Done: E(RPBE+HF-PBE) = -188.500710239 A.U. after 10 cycles Convg = 0.1836D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 37 NOA= 12 NOB= 12 NVA= 25 NVB= 25 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 66.2424 Anisotropy = 71.4296 XX= 110.6131 YX= -22.7443 ZX= -0.0000 XY= -12.4614 YY= -25.7479 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 113.8621 Eigenvalues: -27.9836 112.8488 113.8621 2 O Isotropic = -96.6997 Anisotropy = 600.7335 XX= -377.7270 YX= -51.7046 ZX= -0.0000 XY= -84.5142 YY= -216.1614 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 303.7893 Eigenvalues: -402.6075 -191.2808 303.7893 3 O Isotropic = 140.1708 Anisotropy = 160.7606 XX= -12.4763 YX= 113.2249 ZX= -0.0000 XY= 70.7803 YY= 214.7664 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 218.2223 Eigenvalues: -45.0544 218.2223 247.3446 4 H Isotropic = 23.4036 Anisotropy = 7.0249 XX= 23.1837 YX= -5.0280 ZX= 0.0000 XY= 1.0183 YY= 27.2671 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.7601 Eigenvalues: 19.7601 22.3639 28.0869 5 H Isotropic = 26.5737 Anisotropy = 6.3473 XX= 30.7341 YX= 3.0577 ZX= 0.0000 XY= -1.6621 YY= 23.9619 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 25.0252 Eigenvalues: 23.8908 25.0252 30.8053 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17153 -19.11788 -10.31574 -1.14890 -1.07289 Alpha occ. eigenvalues -- -0.65084 -0.59692 -0.46145 -0.45248 -0.39642 Alpha occ. eigenvalues -- -0.32680 -0.28834 Alpha virt. eigenvalues -- 0.01724 0.08964 0.15372 0.32533 0.34678 Alpha virt. eigenvalues -- 0.69590 0.73758 0.82862 0.88261 1.00380 Alpha virt. eigenvalues -- 1.20745 1.43119 1.54061 1.55110 1.57535 Alpha virt. eigenvalues -- 1.66797 1.73449 2.01114 2.08737 2.12280 Alpha virt. eigenvalues -- 2.23576 2.60041 2.77439 3.11359 3.28067 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.521609 2 O -0.448091 3 O -0.453310 4 H 0.100219 5 H 0.279573 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.621829 2 O -0.448091 3 O -0.173738 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 134.4492 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6058 Y= 1.6157 Z= -0.0000 Tot= 3.9512 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C1H2O2\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\formate_3358\\0,1\C,0,0 .2883275328,0.252715162,0.\O,0,0.9272699574,-0.7602976253,0.\O,0,-1.06 33885996,0.2642480521,0.\H,0,0.7386554166,1.2671612872,0.\H,0,-1.37967 14762,1.1849443262,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-188.500 7102\RMSD=1.836e-09\Dipole=-0.4570184,1.4858269,0.\PG=CS [SG(C1H2O2)]\ \@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:20:53 2007.