Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11680.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11681. 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 17-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) --------------------------------- ------------ oxalate_3509 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8323 0.3557 0. O 1.4825 -0.6844 0. O 1.4886 1.3877 0. C -0.5184 0.3637 0. O -1.1594 1.4054 0. O -1.1619 -0.6817 0. H 1.0785 -1.4673 0. H -2.0421 -0.679 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2266 estimate D2E/DX2 ! ! R2 R(1,3) 1.223 estimate D2E/DX2 ! ! R3 R(1,4) 1.3507 estimate D2E/DX2 ! ! R4 R(2,7) 0.881 estimate D2E/DX2 ! ! R5 R(4,5) 1.2231 estimate D2E/DX2 ! ! R6 R(4,6) 1.2276 estimate D2E/DX2 ! ! R7 R(6,8) 0.8802 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5349 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.3502 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.115 estimate D2E/DX2 ! ! A4 A(1,2,7) 120.6941 estimate D2E/DX2 ! ! A5 A(1,4,5) 121.945 estimate D2E/DX2 ! ! A6 A(1,4,6) 121.2752 estimate D2E/DX2 ! ! A7 A(5,4,6) 116.7798 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.4388 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226608 0.000000 3 O 1.223010 2.072109 0.000000 4 C 1.350724 2.258786 2.253137 0.000000 5 O 2.251386 3.368516 2.648059 1.223119 0.000000 6 O 2.247895 2.644401 3.362673 1.227580 2.087101 7 H 1.839550 0.880993 2.884304 2.429537 3.641511 8 H 3.054960 3.524604 4.091099 1.846317 2.263599 6 7 8 6 O 0.000000 7 H 2.374144 0.000000 8 H 0.880204 3.218627 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132995 -0.689180 0.000000 2 8 0 -0.833575 -1.444369 0.000000 3 8 0 1.227848 -1.234203 0.000000 4 6 0 -0.000000 0.654980 0.000000 5 8 0 0.969121 1.401187 0.000000 6 8 0 -1.106844 1.185875 0.000000 7 1 0 -1.654360 -1.124273 0.000000 8 1 0 -1.196012 2.061551 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8737895 3.9276623 2.4994718 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 244.5238933553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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') (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) = -378.221520762 A.U. after 15 cycles Convg = 0.8182D-08 -V/T = 2.0046 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') (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') (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 -- -19.23510 -19.22206 -19.14374 -19.13455 -10.33663 Alpha occ. eigenvalues -- -10.32803 -1.21156 -1.17867 -1.04720 -1.01289 Alpha occ. eigenvalues -- -0.79987 -0.70891 -0.66527 -0.53725 -0.51348 Alpha occ. eigenvalues -- -0.46822 -0.46763 -0.42624 -0.40055 -0.34638 Alpha occ. eigenvalues -- -0.31452 -0.29090 -0.27470 Alpha virt. eigenvalues -- -0.08192 0.05835 0.08689 0.11959 0.24418 Alpha virt. eigenvalues -- 0.28241 0.30403 0.42584 0.47842 0.52309 Alpha virt. eigenvalues -- 0.54874 0.58056 0.60379 0.61453 0.64177 Alpha virt. eigenvalues -- 0.67534 0.79559 0.80577 0.84622 0.85134 Alpha virt. eigenvalues -- 0.90723 0.93270 0.95487 0.97700 0.98834 Alpha virt. eigenvalues -- 1.01202 1.03211 1.08718 1.14562 1.18390 Alpha virt. eigenvalues -- 1.25360 1.33141 1.33368 1.39558 1.44216 Alpha virt. eigenvalues -- 1.59828 1.60654 1.66338 1.67023 1.70598 Alpha virt. eigenvalues -- 1.79105 1.79910 1.82106 1.83933 1.85801 Alpha virt. eigenvalues -- 1.98587 1.98650 2.03231 2.07767 2.10174 Alpha virt. eigenvalues -- 2.19712 2.30047 2.38613 2.47141 2.54578 Alpha virt. eigenvalues -- 2.61876 2.70538 2.76707 2.78454 2.84943 Alpha virt. eigenvalues -- 2.90186 2.97867 2.98570 3.38089 3.40432 Alpha virt. eigenvalues -- 3.75349 4.09817 4.10905 4.13052 4.65315 Alpha virt. eigenvalues -- 4.85591 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.515615 2 O -0.460351 3 O -0.430099 4 C 0.478243 5 O -0.445752 6 O -0.503534 7 H 0.417964 8 H 0.427913 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.515615 2 O -0.042387 3 O -0.430099 4 C 0.478243 5 O -0.445752 6 O -0.075620 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 449.8337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6318 Y= 1.9349 Z= 0.0000 Tot= 5.9549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.155578855 RMS 0.067217310 Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02741 0.03121 0.03124 0.03973 0.03985 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.54868 0.76633 0.76895 0.92102 Eigenvalues --- 0.92514 0.94015 0.940621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=5.670D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.992D-01. Angle between NR and scaled steps= 16.44 degrees. Angle between quadratic step and forces= 13.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06941595 RMS(Int)= 0.00187185 Iteration 2 RMS(Cart)= 0.00377605 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000692 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 2.31795 0.15558 0.00000 0.11748 0.11748 2.43543 R2 2.31115 0.00443 0.00000 0.00331 0.00331 2.31446 R3 2.55250 0.14580 0.00000 0.15383 0.15383 2.70633 R4 1.66484 0.11998 0.00000 0.10294 0.10294 1.76778 R5 2.31136 0.01649 0.00000 0.01231 0.01231 2.32367 R6 2.31979 0.14972 0.00000 0.11341 0.11341 2.43320 R7 1.66334 0.11745 0.00000 0.10055 0.10055 1.76389 A1 2.01646 0.03817 0.00000 0.05880 0.05880 2.07526 A2 2.13541 -0.02765 0.00000 -0.04259 -0.04259 2.09282 A3 2.13131 -0.01052 0.00000 -0.01620 -0.01620 2.11510 A4 2.10651 -0.01435 0.00000 -0.02567 -0.02567 2.08084 A5 2.12834 -0.00183 0.00000 -0.00283 -0.00283 2.12552 A6 2.11665 -0.04407 0.00000 -0.06789 -0.06789 2.04876 A7 2.03819 0.04591 0.00000 0.07072 0.07072 2.10891 A8 2.11951 -0.03112 0.00000 -0.05565 -0.05565 2.06386 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 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.155579 0.002500 NO RMS Force 0.067217 0.001667 NO Maximum Displacement 0.107327 0.010000 NO RMS Displacement 0.069240 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.288776 0.000000 3 O 1.224762 2.164909 0.000000 4 C 1.432126 2.356392 2.316802 0.000000 5 O 2.327666 3.476691 2.713995 1.229634 0.000000 6 O 2.324921 2.667142 3.445126 1.287593 2.189245 7 H 1.926973 0.935466 3.005083 2.496036 3.717785 8 H 3.176078 3.600544 4.214791 1.914912 2.371145 6 7 8 6 O 0.000000 7 H 2.320929 0.000000 8 H 0.933411 3.212240 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196585 -0.719090 0.000000 2 8 0 0.821754 -1.508982 -0.000000 3 8 0 -1.321490 -1.203475 0.000000 4 6 0 -0.000000 0.699479 0.000000 5 8 0 -0.946451 1.484482 0.000000 6 8 0 1.213771 1.129193 -0.000000 7 1 0 1.683000 -1.143808 -0.000000 8 1 0 1.355843 2.051729 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2705644 3.7726544 2.3554871 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7175265112 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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') (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) = -378.285476326 A.U. after 16 cycles Convg = 0.3772D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.062810101 RMS 0.027363645 Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02741 0.03143 0.03146 0.03973 0.03985 Eigenvalues --- 0.15595 0.16032 0.24780 0.25000 0.25000 Eigenvalues --- 0.26138 0.54121 0.74294 0.76796 0.84822 Eigenvalues --- 0.92327 0.94039 1.031251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.66250 -0.66250 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.09991567 RMS(Int)= 0.00954475 Iteration 2 RMS(Cart)= 0.01054559 RMS(Int)= 0.00008396 Iteration 3 RMS(Cart)= 0.00012588 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.43543 0.05509 0.07783 -0.00341 0.07442 2.50985 R2 2.31446 -0.02158 0.00219 -0.04100 -0.03881 2.27565 R3 2.70633 0.06281 0.10191 0.02604 0.12795 2.83428 R4 1.76778 0.03916 0.06820 -0.01089 0.05731 1.82508 R5 2.32367 -0.01996 0.00816 -0.04598 -0.03782 2.28585 R6 2.43320 0.05807 0.07513 0.00580 0.08094 2.51413 R7 1.76389 0.04077 0.06661 -0.00536 0.06126 1.82515 A1 2.07526 0.01660 0.03895 0.01374 0.05269 2.12795 A2 2.09282 -0.01577 -0.02822 -0.03484 -0.06306 2.02976 A3 2.11510 -0.00083 -0.01074 0.02110 0.01036 2.12547 A4 2.08084 -0.02004 -0.01701 -0.15079 -0.16779 1.91304 A5 2.12552 0.00502 -0.00187 0.03801 0.03614 2.16166 A6 2.04876 -0.02598 -0.04498 -0.06120 -0.10618 1.94258 A7 2.10891 0.02097 0.04685 0.02319 0.07004 2.17894 A8 2.06386 -0.02727 -0.03687 -0.15876 -0.19563 1.86823 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 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062810 0.002500 NO RMS Force 0.027364 0.001667 NO Maximum Displacement 0.349964 0.010000 NO RMS Displacement 0.104115 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.328155 0.000000 3 O 1.204224 2.214858 0.000000 4 C 1.499834 2.403853 2.366878 0.000000 5 O 2.394578 3.528204 2.807971 1.209618 0.000000 6 O 2.338657 2.572017 3.460165 1.330422 2.252142 7 H 1.886193 0.965792 2.995308 2.357194 3.565662 8 H 3.169299 3.534786 4.197940 1.859033 2.305632 6 7 8 6 O 0.000000 7 H 2.005982 0.000000 8 H 0.965826 2.950997 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275930 -0.733554 -0.000000 2 8 0 0.786202 -1.530971 0.000000 3 8 0 -1.398815 -1.168620 -0.000000 4 6 0 0.000000 0.740680 -0.000000 5 8 0 -0.863425 1.587837 -0.000000 6 8 0 1.307287 0.987708 0.000000 7 1 0 1.591631 -0.998019 0.000000 8 1 0 1.413961 1.947626 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0090540 3.7478404 2.3082115 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1604113178 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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") (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) = -378.307617338 A.U. after 13 cycles Convg = 0.6347D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025316063 RMS 0.009309557 Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.59D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02741 0.03156 0.03158 0.03973 0.03985 Eigenvalues --- 0.15992 0.16973 0.24276 0.25000 0.25363 Eigenvalues --- 0.27842 0.43143 0.69161 0.76815 0.83470 Eigenvalues --- 0.92410 0.94281 1.025981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.90300 0.34460 -0.24760 Cosine: 0.995 > 0.840 Length: 0.716 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02189963 RMS(Int)= 0.00006156 Iteration 2 RMS(Cart)= 0.00005818 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 2.50985 0.01889 0.02187 0.00163 0.02350 2.53335 R2 2.27565 -0.00089 0.00458 -0.01059 -0.00600 2.26965 R3 2.83428 0.02462 0.02568 0.02097 0.04665 2.88093 R4 1.82508 0.00836 0.01993 -0.00757 0.01236 1.83744 R5 2.28585 -0.00948 0.00672 -0.02118 -0.01446 2.27138 R6 2.51413 0.02532 0.02023 0.01064 0.03086 2.54500 R7 1.82515 0.01104 0.01895 -0.00284 0.01612 1.84126 A1 2.12795 0.00459 0.00945 0.00496 0.01441 2.14236 A2 2.02976 -0.00137 -0.00443 -0.00218 -0.00661 2.02316 A3 2.12547 -0.00321 -0.00502 -0.00278 -0.00780 2.11767 A4 1.91304 0.00399 0.00992 -0.00292 0.00700 1.92004 A5 2.16166 0.00104 -0.00421 0.01307 0.00887 2.17052 A6 1.94258 0.00358 -0.00651 0.01608 0.00957 1.95216 A7 2.17894 -0.00463 0.01072 -0.02916 -0.01844 2.16050 A8 1.86823 0.00478 0.00520 0.00988 0.01507 1.88331 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 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025316 0.002500 NO RMS Force 0.009310 0.001667 NO Maximum Displacement 0.058121 0.010000 NO RMS Displacement 0.021913 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.340590 0.000000 3 O 1.201047 2.231966 0.000000 4 C 1.524521 2.430628 2.381388 0.000000 5 O 2.416067 3.550904 2.827698 1.201964 0.000000 6 O 2.380382 2.612093 3.493406 1.346755 2.249200 7 H 1.906490 0.972333 3.016181 2.383983 3.585111 8 H 3.222774 3.583838 4.242714 1.889443 2.315866 6 7 8 6 O 0.000000 7 H 2.043031 0.000000 8 H 0.974355 2.995611 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292123 -0.748783 -0.000000 2 8 0 0.779007 -1.554923 0.000000 3 8 0 -1.418671 -1.165201 -0.000000 4 6 0 0.000000 0.747489 -0.000000 5 8 0 -0.843829 1.603450 -0.000000 6 8 0 1.322886 0.999921 -0.000000 7 1 0 1.594250 -1.025008 -0.000000 8 1 0 1.443355 1.966800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9630104 3.6622655 2.2688313 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4932721571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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') (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) = -378.309621473 A.U. after 12 cycles Convg = 0.7045D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011067310 RMS 0.003572414 Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 7.37D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02741 0.03148 0.03164 0.03973 0.03985 Eigenvalues --- 0.15958 0.17074 0.22639 0.25003 0.25354 Eigenvalues --- 0.27985 0.41932 0.71571 0.76884 0.82404 Eigenvalues --- 0.92721 0.95400 1.021831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.05999 -0.00602 0.00248 -0.05645 Cosine: 0.998 > 0.710 Length: 0.684 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01306967 RMS(Int)= 0.00009109 Iteration 2 RMS(Cart)= 0.00012750 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53335 0.00534 0.01206 -0.00266 0.00940 2.54275 R2 2.26965 -0.00044 -0.00227 -0.00094 -0.00321 2.26644 R3 2.88093 0.00974 0.01839 0.00536 0.02375 2.90467 R4 1.83744 0.00211 0.00965 -0.00544 0.00420 1.84164 R5 2.27138 0.00057 -0.00221 -0.00073 -0.00294 2.26844 R6 2.54500 0.01107 0.01262 0.00443 0.01705 2.56205 R7 1.84126 0.00172 0.00995 -0.00568 0.00427 1.84553 A1 2.14236 0.00265 0.00703 0.00335 0.01038 2.15274 A2 2.02316 -0.00236 -0.00620 -0.00425 -0.01045 2.01271 A3 2.11767 -0.00028 -0.00082 0.00089 0.00007 2.11774 A4 1.92004 -0.00009 -0.01008 0.00420 -0.00588 1.91416 A5 2.17052 -0.00009 0.00232 0.00027 0.00259 2.17311 A6 1.95216 -0.00362 -0.00899 -0.00566 -0.01465 1.93751 A7 2.16050 0.00371 0.00667 0.00539 0.01206 2.17256 A8 1.88331 -0.00039 -0.01279 0.00790 -0.00490 1.87841 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 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011067 0.002500 NO RMS Force 0.003572 0.001667 NO Maximum Displacement 0.035006 0.010000 NO RMS Displacement 0.013125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345564 0.000000 3 O 1.199348 2.241210 0.000000 4 C 1.537088 2.437667 2.391361 0.000000 5 O 2.427827 3.558497 2.841155 1.200408 0.000000 6 O 2.386455 2.599121 3.500080 1.355778 2.263129 7 H 1.908727 0.974556 3.021121 2.378275 3.578068 8 H 3.232306 3.573572 4.254553 1.895713 2.331773 6 7 8 6 O 0.000000 7 H 2.013759 0.000000 8 H 0.976615 2.967472 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303657 -0.751868 0.000000 2 8 0 0.774994 -1.556264 -0.000000 3 8 0 -1.431079 -1.160960 0.000000 4 6 0 -0.000000 0.754927 0.000000 5 8 0 -0.835318 1.617031 0.000000 6 8 0 1.336723 0.981429 -0.000000 7 1 0 1.586599 -1.016766 -0.000000 8 1 0 1.472772 1.948522 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9047768 3.6554784 2.2577623 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9068288006 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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') (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) = -378.310036334 A.U. after 12 cycles Convg = 0.6764D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004912630 RMS 0.001419067 Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.89D-01 RLast= 4.05D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02741 0.03151 0.03168 0.03973 0.03985 Eigenvalues --- 0.15737 0.16589 0.23546 0.25085 0.25534 Eigenvalues --- 0.28576 0.38400 0.74454 0.76921 0.81216 Eigenvalues --- 0.92639 0.95685 1.021631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.37834 -0.23573 -0.14903 0.00057 0.00585 Cosine: 0.999 > 0.670 Length: 1.019 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00584733 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00001092 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 2.54275 0.00072 0.00574 -0.00192 0.00382 2.54657 R2 2.26644 0.00046 -0.00184 0.00091 -0.00093 2.26551 R3 2.90467 0.00491 0.01392 0.00400 0.01792 2.92260 R4 1.84164 -0.00004 0.00238 -0.00118 0.00121 1.84285 R5 2.26844 -0.00005 -0.00301 0.00129 -0.00172 2.26672 R6 2.56205 0.00456 0.00967 0.00149 0.01116 2.57320 R7 1.84553 -0.00017 0.00293 -0.00180 0.00113 1.84667 A1 2.15274 0.00011 0.00530 -0.00316 0.00214 2.15488 A2 2.01271 0.00022 -0.00424 0.00324 -0.00100 2.01170 A3 2.11774 -0.00034 -0.00106 -0.00007 -0.00113 2.11661 A4 1.91416 0.00011 0.00000 -0.00305 -0.00305 1.91111 A5 2.17311 0.00009 0.00203 -0.00002 0.00201 2.17512 A6 1.93751 -0.00003 -0.00310 -0.00027 -0.00337 1.93414 A7 2.17256 -0.00006 0.00107 0.00029 0.00136 2.17392 A8 1.87841 0.00063 0.00188 0.00043 0.00231 1.88072 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 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004913 0.002500 NO RMS Force 0.001419 0.001667 YES Maximum Displacement 0.011800 0.010000 NO RMS Displacement 0.005845 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347586 0.000000 3 O 1.198855 2.243877 0.000000 4 C 1.546571 2.446776 2.398774 0.000000 5 O 2.436975 3.566996 2.850722 1.199498 0.000000 6 O 2.396451 2.606173 3.509406 1.361681 2.268454 7 H 1.908998 0.975194 3.021981 2.381841 3.580725 8 H 3.244677 3.581432 4.267145 1.902835 2.340792 6 7 8 6 O 0.000000 7 H 2.015044 0.000000 8 H 0.977214 2.969038 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308169 -0.755769 0.000000 2 8 0 0.771510 -1.562169 -0.000000 3 8 0 -1.436297 -1.161454 0.000000 4 6 0 -0.000000 0.759788 -0.000000 5 8 0 -0.831448 1.624362 0.000000 6 8 0 1.343688 0.980418 -0.000000 7 1 0 1.582393 -1.020437 -0.000000 8 1 0 1.486993 1.947067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8835275 3.6312346 2.2454023 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3810269704 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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') (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) = -378.310108859 A.U. after 10 cycles Convg = 0.3352D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001424257 RMS 0.000391551 Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 2.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.02741 0.03151 0.03169 0.03973 0.03985 Eigenvalues --- 0.16072 0.16230 0.20905 0.25064 0.25492 Eigenvalues --- 0.28133 0.39004 0.74337 0.77030 0.80772 Eigenvalues --- 0.91069 0.95714 1.035301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.09583 0.09790 -0.19490 -0.00740 -0.00326 DIIS coeff's: 0.01183 Cosine: 0.824 > 0.500 Length: 1.361 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00141862 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000135 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 2.54657 -0.00142 0.00013 -0.00110 -0.00096 2.54561 R2 2.26551 0.00025 -0.00041 0.00057 0.00016 2.26566 R3 2.92260 0.00043 0.00335 0.00086 0.00421 2.92680 R4 1.84285 -0.00048 -0.00079 0.00034 -0.00046 1.84239 R5 2.26672 -0.00019 -0.00054 -0.00000 -0.00054 2.26618 R6 2.57320 0.00007 0.00230 -0.00018 0.00212 2.57533 R7 1.84667 -0.00083 -0.00080 -0.00015 -0.00095 1.84572 A1 2.15488 0.00030 0.00105 0.00079 0.00184 2.15671 A2 2.01170 -0.00022 -0.00107 -0.00012 -0.00119 2.01051 A3 2.11661 -0.00008 0.00002 -0.00067 -0.00065 2.11596 A4 1.91111 0.00023 0.00030 0.00099 0.00129 1.91240 A5 2.17512 0.00011 0.00041 0.00042 0.00083 2.17595 A6 1.93414 -0.00024 -0.00146 -0.00007 -0.00153 1.93261 A7 2.17392 0.00012 0.00105 -0.00035 0.00070 2.17462 A8 1.88072 -0.00003 0.00159 -0.00118 0.00041 1.88113 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 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001424 0.002500 YES RMS Force 0.000392 0.001667 YES Maximum Displacement 0.003371 0.010000 YES RMS Displacement 0.001418 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3476 -DE/DX = -0.0014 ! ! R2 R(1,3) 1.1989 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.5466 -DE/DX = 0.0004 ! ! R4 R(2,7) 0.9752 -DE/DX = -0.0005 ! ! R5 R(4,5) 1.1995 -DE/DX = -0.0002 ! ! R6 R(4,6) 1.3617 -DE/DX = 0.0001 ! ! R7 R(6,8) 0.9772 -DE/DX = -0.0008 ! ! A1 A(2,1,3) 123.4653 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 115.262 -DE/DX = -0.0002 ! ! A3 A(3,1,4) 121.2727 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 109.4984 -DE/DX = 0.0002 ! ! A5 A(1,4,5) 124.6253 -DE/DX = 0.0001 ! ! A6 A(1,4,6) 110.8183 -DE/DX = -0.0002 ! ! A7 A(5,4,6) 124.5565 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 107.7572 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347586 0.000000 3 O 1.198855 2.243877 0.000000 4 C 1.546571 2.446776 2.398774 0.000000 5 O 2.436975 3.566996 2.850722 1.199498 0.000000 6 O 2.396451 2.606173 3.509406 1.361681 2.268454 7 H 1.908998 0.975194 3.021981 2.381841 3.580725 8 H 3.244677 3.581432 4.267145 1.902835 2.340792 6 7 8 6 O 0.000000 7 H 2.015044 0.000000 8 H 0.977214 2.969038 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308169 -0.755769 0.000000 2 8 0 0.771510 -1.562169 -0.000000 3 8 0 -1.436297 -1.161454 0.000000 4 6 0 0.000000 0.759788 -0.000000 5 8 0 -0.831448 1.624362 0.000000 6 8 0 1.343688 0.980418 -0.000000 7 1 0 1.582393 -1.020437 -0.000000 8 1 0 1.486993 1.947067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8835275 3.6312346 2.2454023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (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 -- -19.24423 -19.21832 -19.18400 -19.16435 -10.36248 Alpha occ. eigenvalues -- -10.34969 -1.15391 -1.11766 -1.06639 -1.04237 Alpha occ. eigenvalues -- -0.72833 -0.63715 -0.58751 -0.52441 -0.50036 Alpha occ. eigenvalues -- -0.46384 -0.45564 -0.44304 -0.42491 -0.36460 Alpha occ. eigenvalues -- -0.33704 -0.32484 -0.29523 Alpha virt. eigenvalues -- -0.07841 0.03247 0.06571 0.08693 0.18459 Alpha virt. eigenvalues -- 0.22486 0.25150 0.33262 0.42277 0.48469 Alpha virt. eigenvalues -- 0.53436 0.58955 0.59499 0.62622 0.64989 Alpha virt. eigenvalues -- 0.65618 0.73366 0.74632 0.81782 0.83993 Alpha virt. eigenvalues -- 0.84929 0.91469 0.92763 0.96759 0.97036 Alpha virt. eigenvalues -- 1.01010 1.02502 1.06264 1.10544 1.15837 Alpha virt. eigenvalues -- 1.27431 1.28942 1.34639 1.35388 1.40668 Alpha virt. eigenvalues -- 1.54751 1.56456 1.61488 1.62515 1.69226 Alpha virt. eigenvalues -- 1.74190 1.75611 1.77833 1.80477 1.80500 Alpha virt. eigenvalues -- 1.86800 1.91302 1.92568 1.99590 2.04468 Alpha virt. eigenvalues -- 2.17481 2.22117 2.28632 2.42735 2.44515 Alpha virt. eigenvalues -- 2.48974 2.52682 2.63740 2.70315 2.72381 Alpha virt. eigenvalues -- 2.80077 2.91312 2.93473 3.07020 3.20959 Alpha virt. eigenvalues -- 3.70895 3.95173 3.95956 4.12082 4.48177 Alpha virt. eigenvalues -- 4.73634 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.571447 2 O -0.567507 3 O -0.397632 4 C 0.523745 5 O -0.401474 6 O -0.599090 7 H 0.439218 8 H 0.431293 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571447 2 O -0.128289 3 O -0.397632 4 C 0.523745 5 O -0.401474 6 O -0.167797 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 492.7151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3855 Y= 2.0882 Z= 0.0000 Tot= 4.8572 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C2H2O4\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\oxalate_3509\\0,1\C,0.802727324,0.1475 937037,0.\O,1.3720403732,-1.0738277474,0.\O,1.4299138966,1.1693029001, 0.\C,-0.7438262331,0.1549203505,0.\O,-1.4207056311,1.1451877995,0.\O,- 1.2337983069,-1.1155530063,0.\H,0.6763507187,-1.7572161288,0.\H,-2.209 3599178,-1.0587477635,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-378. 3101089\RMSD=3.352e-09\RMSF=6.035e-04\Dipole=-1.1560913,-1.5216216,0.\ PG=CS [SG(C2H2O4)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 1 minutes 9.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:49:33 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11680.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11999. 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 17-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 ------------------------------------------------- ------------ oxalate_3509 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.802727324,0.1475937037,0. O,0,1.3720403732,-1.0738277474,0. O,0,1.4299138966,1.1693029001,0. C,0,-0.7438262331,0.1549203505,0. O,0,-1.4207056311,1.1451877995,0. O,0,-1.2337983069,-1.1155530063,0. H,0,0.6763507187,-1.7572161288,0. H,0,-2.2093599178,-1.0587477635,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.347586 0.000000 3 O 1.198855 2.243877 0.000000 4 C 1.546571 2.446776 2.398774 0.000000 5 O 2.436975 3.566996 2.850722 1.199498 0.000000 6 O 2.396451 2.606173 3.509406 1.361681 2.268454 7 H 1.908998 0.975194 3.021981 2.381841 3.580725 8 H 3.244677 3.581432 4.267145 1.902835 2.340792 6 7 8 6 O 0.000000 7 H 2.015044 0.000000 8 H 0.977214 2.969038 0.000000 Framework group CS[SG(C2H2O4)] Deg. of freedom 13 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308169 -0.755769 0.000000 2 8 0 0.771510 -1.562169 -0.000000 3 8 0 -1.436297 -1.161454 0.000000 4 6 0 0.000000 0.759788 -0.000000 5 8 0 -0.831448 1.624362 0.000000 6 8 0 1.343688 0.980418 -0.000000 7 1 0 1.582393 -1.020437 -0.000000 8 1 0 1.486993 1.947067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8835275 3.6312346 2.2454023 64 basis functions, 102 primitive gaussians, 64 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3810269704 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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') (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') (A') (A') (A') (A') SCF Done: E(RPBE+HF-PBE) = -375.835275928 A.U. after 12 cycles Convg = 0.6754D-08 -V/T = 2.0072 S**2 = 0.0000 NROrb= 64 NOA= 23 NOB= 23 NVA= 41 NVB= 41 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 = 67.8667 Anisotropy = 78.2547 XX= 110.5626 YX= 41.2882 ZX= 0.0000 XY= 29.4639 YY= -12.0588 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 105.0963 Eigenvalues: -21.5327 105.0963 120.0365 2 O Isotropic = 160.8757 Anisotropy = 147.8404 XX= 75.0562 YX= -156.3829 ZX= 0.0000 XY= -121.1137 YY= 155.0260 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 252.5449 Eigenvalues: -29.3538 252.5449 259.4360 3 O Isotropic = -93.3639 Anisotropy = 668.4207 XX= -410.9179 YX= -8.3591 ZX= 0.0000 XY= -38.6938 YY= -221.4238 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 352.2499 Eigenvalues: -413.7951 -218.5466 352.2499 4 C Isotropic = 67.3605 Anisotropy = 76.5894 XX= 52.5935 YX= -87.9571 ZX= 0.0000 XY= -51.5602 YY= 44.4946 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 104.9935 Eigenvalues: -21.3320 104.9935 118.4202 5 O Isotropic = -76.0348 Anisotropy = 609.3957 XX= -273.0191 YX= 32.3116 ZX= 0.0000 XY= 70.3641 YY= -285.3143 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 330.2290 Eigenvalues: -330.8713 -227.4620 330.2290 6 O Isotropic = 171.1250 Anisotropy = 180.9534 XX= 279.7260 YX= 112.6872 ZX= 0.0000 XY= 1.6050 YY= 20.4021 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 213.2468 Eigenvalues: 8.3676 213.2468 291.7606 7 H Isotropic = 23.6355 Anisotropy = 6.5937 XX= 27.8301 YX= -0.5692 ZX= -0.0000 XY= 2.0005 YY= 25.4863 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 17.5901 Eigenvalues: 17.5901 25.2851 28.0313 8 H Isotropic = 26.0255 Anisotropy = 12.2566 XX= 24.2261 YX= 8.2701 ZX= -0.0000 XY= 5.2275 YY= 29.6284 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 24.2220 Eigenvalues: 19.6579 24.2220 34.1965 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') (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') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21140 -19.17974 -19.15786 -19.13441 -10.35183 Alpha occ. eigenvalues -- -10.33721 -1.19541 -1.15638 -1.10918 -1.08284 Alpha occ. eigenvalues -- -0.75064 -0.64786 -0.60976 -0.52622 -0.52154 Alpha occ. eigenvalues -- -0.46419 -0.45677 -0.45677 -0.42035 -0.36633 Alpha occ. eigenvalues -- -0.33551 -0.33385 -0.29567 Alpha virt. eigenvalues -- -0.06369 0.07149 0.07959 0.13430 0.20569 Alpha virt. eigenvalues -- 0.25067 0.30485 0.37187 0.53746 0.66521 Alpha virt. eigenvalues -- 0.74414 0.77809 0.77964 0.83056 0.87965 Alpha virt. eigenvalues -- 0.95641 0.96368 1.10176 1.36387 1.38304 Alpha virt. eigenvalues -- 1.43843 1.51697 1.52526 1.53944 1.57282 Alpha virt. eigenvalues -- 1.60912 1.62990 1.66047 1.68947 1.77925 Alpha virt. eigenvalues -- 1.85118 2.02575 2.06080 2.19615 2.26969 Alpha virt. eigenvalues -- 2.72774 2.76634 3.04383 3.16749 3.19517 Alpha virt. eigenvalues -- 3.70562 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.661344 2 O -0.469035 3 O -0.443598 4 C 0.590462 5 O -0.447119 6 O -0.497617 7 H 0.297020 8 H 0.308544 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.661344 2 O -0.172015 3 O -0.443598 4 C 0.590462 5 O -0.447119 6 O -0.189073 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 493.1576 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3335 Y= 2.4059 Z= -0.0000 Tot= 4.9565 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C2H2O4\MILO\17-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\oxalate_3509\\0,1\C,0,0 .802727324,0.1475937037,0.\O,0,1.3720403732,-1.0738277474,0.\O,0,1.429 9138966,1.1693029001,0.\C,0,-0.7438262331,0.1549203505,0.\O,0,-1.42070 56311,1.1451877995,0.\O,0,-1.2337983069,-1.1155530063,0.\H,0,0.6763507 187,-1.7572161288,0.\H,0,-2.2093599178,-1.0587477635,0.\\Version=IA64L -G03RevC.02\State=1-A'\HF=-375.8352759\RMSD=6.754e-09\Dipole=-1.274286 9,-1.4761004,0.\PG=CS [SG(C2H2O4)]\\@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 18:49:42 2007.