Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269098/Gau-379943.inp" -scrdir="/scratch/webmo-1704971/269098/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 379944. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C4H8O3 trans-2-butene molozonide -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 C 5 B6 1 A5 2 D4 0 H 7 B7 5 A6 1 D5 0 H 7 B8 5 A7 1 D6 0 H 7 B9 5 A8 1 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50186 B2 1.4628 B3 1.4628 B4 1.5316 B5 1.11534 B6 1.5285 B7 1.11417 B8 1.11348 B9 1.11383 B10 1.5285 B11 1.11383 B12 1.11417 B13 1.11348 B14 1.11534 A1 107.28505 A2 108.92588 A3 104.26026 A4 110.33003 A5 113.8263 A6 111.30931 A7 110.58089 A8 110.27602 A9 109.80836 A10 110.27602 A11 111.30931 A12 110.58089 A13 107.59857 D1 -9.19907 D2 23.35231 D3 86.92644 D4 -147.97557 D5 -60.31291 D6 60.53373 D7 179.38976 D8 145.66679 D9 62.94916 D10 -176.75351 D11 -55.90687 D12 -93.82145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 estimate D2E/DX2 ! ! R2 R(1,5) 1.5316 estimate D2E/DX2 ! ! R3 R(1,11) 1.5285 estimate D2E/DX2 ! ! R4 R(1,15) 1.1153 estimate D2E/DX2 ! ! R5 R(2,3) 1.4628 estimate D2E/DX2 ! ! R6 R(3,4) 1.4628 estimate D2E/DX2 ! ! R7 R(4,5) 1.5019 estimate D2E/DX2 ! ! R8 R(5,6) 1.1153 estimate D2E/DX2 ! ! R9 R(5,7) 1.5285 estimate D2E/DX2 ! ! R10 R(7,8) 1.1142 estimate D2E/DX2 ! ! R11 R(7,9) 1.1135 estimate D2E/DX2 ! ! R12 R(7,10) 1.1138 estimate D2E/DX2 ! ! R13 R(11,12) 1.1138 estimate D2E/DX2 ! ! R14 R(11,13) 1.1142 estimate D2E/DX2 ! ! R15 R(11,14) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.2603 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.8084 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.5986 estimate D2E/DX2 ! ! A4 A(5,1,11) 113.8263 estimate D2E/DX2 ! ! A5 A(5,1,15) 110.33 estimate D2E/DX2 ! ! A6 A(11,1,15) 110.6624 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.2851 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.9259 estimate D2E/DX2 ! ! A9 A(3,4,5) 107.2851 estimate D2E/DX2 ! ! A10 A(1,5,4) 104.2603 estimate D2E/DX2 ! ! A11 A(1,5,6) 110.33 estimate D2E/DX2 ! ! A12 A(1,5,7) 113.8263 estimate D2E/DX2 ! ! A13 A(4,5,6) 107.5986 estimate D2E/DX2 ! ! A14 A(4,5,7) 109.8084 estimate D2E/DX2 ! ! A15 A(6,5,7) 110.6624 estimate D2E/DX2 ! ! A16 A(5,7,8) 111.3093 estimate D2E/DX2 ! ! A17 A(5,7,9) 110.5809 estimate D2E/DX2 ! ! A18 A(5,7,10) 110.276 estimate D2E/DX2 ! ! A19 A(8,7,9) 108.6298 estimate D2E/DX2 ! ! A20 A(8,7,10) 108.3571 estimate D2E/DX2 ! ! A21 A(9,7,10) 107.5773 estimate D2E/DX2 ! ! A22 A(1,11,12) 110.276 estimate D2E/DX2 ! ! A23 A(1,11,13) 111.3093 estimate D2E/DX2 ! ! A24 A(1,11,14) 110.5809 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.3571 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.5773 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.6298 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 23.3523 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 145.6668 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -93.8215 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -28.3414 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 86.9264 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -147.9756 estimate D2E/DX2 ! ! D7 D(11,1,5,4) -147.9756 estimate D2E/DX2 ! ! D8 D(11,1,5,6) -32.7078 estimate D2E/DX2 ! ! D9 D(11,1,5,7) 92.3902 estimate D2E/DX2 ! ! D10 D(15,1,5,4) 86.9264 estimate D2E/DX2 ! ! D11 D(15,1,5,6) -157.8058 estimate D2E/DX2 ! ! D12 D(15,1,5,7) -32.7078 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 62.9492 estimate D2E/DX2 ! ! D14 D(2,1,11,13) -176.7535 estimate D2E/DX2 ! ! D15 D(2,1,11,14) -55.9069 estimate D2E/DX2 ! ! D16 D(5,1,11,12) 179.3898 estimate D2E/DX2 ! ! D17 D(5,1,11,13) -60.3129 estimate D2E/DX2 ! ! D18 D(5,1,11,14) 60.5337 estimate D2E/DX2 ! ! D19 D(15,1,11,12) -55.6896 estimate D2E/DX2 ! ! D20 D(15,1,11,13) 64.6077 estimate D2E/DX2 ! ! D21 D(15,1,11,14) -174.5457 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -9.1991 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -9.1991 estimate D2E/DX2 ! ! D24 D(3,4,5,1) 23.3523 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -93.8215 estimate D2E/DX2 ! ! D26 D(3,4,5,7) 145.6668 estimate D2E/DX2 ! ! D27 D(1,5,7,8) -60.3129 estimate D2E/DX2 ! ! D28 D(1,5,7,9) 60.5337 estimate D2E/DX2 ! ! D29 D(1,5,7,10) 179.3898 estimate D2E/DX2 ! ! D30 D(4,5,7,8) -176.7535 estimate D2E/DX2 ! ! D31 D(4,5,7,9) -55.9069 estimate D2E/DX2 ! ! D32 D(4,5,7,10) 62.9492 estimate D2E/DX2 ! ! D33 D(6,5,7,8) 64.6077 estimate D2E/DX2 ! ! D34 D(6,5,7,9) -174.5457 estimate D2E/DX2 ! ! D35 D(6,5,7,10) -55.6896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 87 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.501862 3 8 0 1.396738 0.000000 1.936498 4 8 0 2.255614 -0.221209 0.773233 5 6 0 1.362811 -0.588395 -0.377274 6 1 0 1.306322 -1.701542 -0.418377 7 6 0 1.938040 -0.029136 -1.678301 8 1 0 1.264617 -0.237245 -2.541188 9 1 0 2.085629 1.071717 -1.599693 10 1 0 2.930973 -0.487385 -1.889753 11 6 0 -1.187513 -0.811076 -0.517972 12 1 0 -2.145174 -0.338320 -0.201729 13 1 0 -1.178925 -0.876396 -1.630196 14 1 0 -1.168246 -1.843304 -0.100874 15 1 0 -0.070855 1.060773 -0.337218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.501862 0.000000 3 O 2.387656 1.462801 0.000000 4 O 2.394706 2.380678 1.462801 0.000000 5 C 1.531600 2.394706 2.387656 1.501862 0.000000 6 H 2.185580 2.879069 2.906691 2.124259 1.115337 7 C 2.563891 3.724283 3.655219 2.479468 1.528505 8 H 2.848364 4.242852 4.485913 3.459439 2.194418 9 H 2.838564 3.888196 3.758696 2.707643 2.184661 10 H 3.521266 4.509013 4.151098 2.760155 2.181038 11 C 1.528505 2.479468 3.655219 3.724283 2.563891 12 H 2.181038 2.760155 4.151098 4.509013 3.521266 13 H 2.194418 3.459439 4.485913 4.242852 2.848364 14 H 2.184661 2.707643 3.758696 3.888196 2.838564 15 H 1.115337 2.124259 2.906691 2.879069 2.185580 6 7 8 9 10 6 H 0.000000 7 C 2.187102 0.000000 8 H 2.579193 1.114173 0.000000 9 H 3.113485 1.113480 1.809379 0.000000 10 H 2.505717 1.113831 1.806566 1.797091 0.000000 11 C 2.649918 3.424452 3.230423 3.927912 4.352986 12 H 3.717275 4.352986 4.136419 4.673564 5.351533 13 H 2.885450 3.230423 2.685018 3.801761 4.136419 14 H 2.498878 3.927912 3.801761 4.618605 4.673564 15 H 3.087651 2.649918 2.885450 2.498878 3.717275 11 12 13 14 15 11 C 0.000000 12 H 1.113831 0.000000 13 H 1.114173 1.806566 0.000000 14 H 1.113480 1.797091 1.809379 0.000000 15 H 2.187102 2.505717 2.579193 3.113485 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229252 0.730680 -0.381889 2 8 0 -0.000000 1.190339 1.029403 3 8 0 0.000000 0.000000 1.879626 4 8 0 0.000000 -1.190339 1.029403 5 6 0 -0.229252 -0.730680 -0.381889 6 1 0 -1.324492 -0.793170 -0.583188 7 6 0 0.548733 -1.621916 -1.349755 8 1 0 0.443029 -1.267302 -2.400687 9 1 0 1.630439 -1.635404 -1.085996 10 1 0 0.175820 -2.669984 -1.293997 11 6 0 -0.548733 1.621916 -1.349755 12 1 0 -0.175820 2.669984 -1.293997 13 1 0 -0.443029 1.267302 -2.400687 14 1 0 -1.630439 1.635404 -1.085996 15 1 0 1.324492 0.793170 -0.583188 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0932671 2.9986355 1.6621595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.7497414058 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.77D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.844445487 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22970 -19.19357 -19.19357 -10.26079 -10.26057 Alpha occ. eigenvalues -- -10.19855 -10.19854 -1.15846 -1.00860 -0.89166 Alpha occ. eigenvalues -- -0.76885 -0.75368 -0.65512 -0.61751 -0.53814 Alpha occ. eigenvalues -- -0.50005 -0.46515 -0.46057 -0.45155 -0.42824 Alpha occ. eigenvalues -- -0.41561 -0.40310 -0.39111 -0.38737 -0.37227 Alpha occ. eigenvalues -- -0.36579 -0.30587 -0.23641 Alpha virt. eigenvalues -- -0.02274 -0.00287 -0.00058 0.01440 0.02037 Alpha virt. eigenvalues -- 0.03183 0.03891 0.05106 0.05953 0.06072 Alpha virt. eigenvalues -- 0.06474 0.08143 0.08315 0.08684 0.11250 Alpha virt. eigenvalues -- 0.11774 0.11815 0.14167 0.15079 0.15642 Alpha virt. eigenvalues -- 0.16866 0.16966 0.18605 0.19162 0.19708 Alpha virt. eigenvalues -- 0.20447 0.21053 0.22091 0.23507 0.24021 Alpha virt. eigenvalues -- 0.26106 0.26171 0.26836 0.28137 0.28312 Alpha virt. eigenvalues -- 0.30291 0.31193 0.32191 0.32726 0.36140 Alpha virt. eigenvalues -- 0.36173 0.37922 0.38596 0.41767 0.42232 Alpha virt. eigenvalues -- 0.42801 0.46713 0.47042 0.49252 0.51162 Alpha virt. eigenvalues -- 0.52439 0.53033 0.54379 0.56069 0.57485 Alpha virt. eigenvalues -- 0.58482 0.61077 0.63334 0.63785 0.65735 Alpha virt. eigenvalues -- 0.66779 0.68425 0.69453 0.71077 0.72756 Alpha virt. eigenvalues -- 0.77994 0.80866 0.88498 0.88659 0.92436 Alpha virt. eigenvalues -- 0.94873 0.96556 0.97958 0.98395 1.01936 Alpha virt. eigenvalues -- 1.03569 1.06740 1.07460 1.07812 1.10004 Alpha virt. eigenvalues -- 1.11497 1.14465 1.15668 1.16765 1.19405 Alpha virt. eigenvalues -- 1.20588 1.21322 1.23703 1.24785 1.25251 Alpha virt. eigenvalues -- 1.29330 1.30687 1.32071 1.32327 1.41891 Alpha virt. eigenvalues -- 1.42345 1.43745 1.43892 1.50109 1.50730 Alpha virt. eigenvalues -- 1.53108 1.59792 1.60289 1.63698 1.70513 Alpha virt. eigenvalues -- 1.70728 1.76149 1.76394 1.76951 1.79177 Alpha virt. eigenvalues -- 1.83844 1.85391 1.88280 1.93683 1.93711 Alpha virt. eigenvalues -- 1.99601 2.05823 2.08956 2.11120 2.13938 Alpha virt. eigenvalues -- 2.15501 2.16929 2.18283 2.19491 2.21319 Alpha virt. eigenvalues -- 2.26998 2.27514 2.30344 2.31629 2.31986 Alpha virt. eigenvalues -- 2.37076 2.37665 2.42131 2.43491 2.49332 Alpha virt. eigenvalues -- 2.53411 2.61638 2.66581 2.67477 2.68601 Alpha virt. eigenvalues -- 2.70002 2.70609 2.76278 2.78658 2.80797 Alpha virt. eigenvalues -- 2.89203 2.95855 3.12071 3.17119 3.20935 Alpha virt. eigenvalues -- 3.21979 3.26594 3.29334 3.31578 3.35959 Alpha virt. eigenvalues -- 3.40173 3.42635 3.44283 3.45508 3.50468 Alpha virt. eigenvalues -- 3.55233 3.55673 3.60003 3.61364 3.65664 Alpha virt. eigenvalues -- 3.68917 3.73995 3.82658 3.83219 3.96466 Alpha virt. eigenvalues -- 3.99351 4.14514 4.15446 4.16402 4.16472 Alpha virt. eigenvalues -- 4.25746 4.43346 4.48581 4.82890 4.92271 Alpha virt. eigenvalues -- 4.93889 5.03773 5.04436 5.26639 5.44403 Alpha virt. eigenvalues -- 5.44737 5.74536 6.72922 6.73314 6.86436 Alpha virt. eigenvalues -- 6.92349 6.93174 6.98807 7.00396 7.02415 Alpha virt. eigenvalues -- 7.03134 7.06342 7.12298 7.28948 7.34910 Alpha virt. eigenvalues -- 7.46941 7.52304 23.79067 23.82711 23.91032 Alpha virt. eigenvalues -- 23.95842 49.84579 49.92843 49.94380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494035 0.295902 -0.008914 -0.035793 -0.356743 -0.071714 2 O 0.295902 8.034507 0.078883 -0.036940 -0.035793 -0.005030 3 O -0.008914 0.078883 7.821907 0.078883 -0.008914 0.007860 4 O -0.035793 -0.036940 0.078883 8.034507 0.295902 -0.050139 5 C -0.356743 -0.035793 -0.008914 0.295902 5.494035 0.475382 6 H -0.071714 -0.005030 0.007860 -0.050139 0.475382 0.603913 7 C 0.051880 -0.003574 0.006849 -0.075743 0.087933 -0.067785 8 H -0.003898 -0.000417 -0.000276 0.006944 -0.022417 -0.002512 9 H -0.013232 -0.000844 0.001536 -0.004024 -0.032349 0.006275 10 H 0.019559 -0.000049 -0.000932 -0.002818 -0.048117 -0.006236 11 C 0.087933 -0.075743 0.006849 -0.003574 0.051880 0.005662 12 H -0.048117 -0.002818 -0.000932 -0.000049 0.019559 0.000002 13 H -0.022417 0.006944 -0.000276 -0.000417 -0.003898 -0.001333 14 H -0.032349 -0.004024 0.001536 -0.000844 -0.013232 0.004024 15 H 0.475382 -0.050139 0.007860 -0.005030 -0.071714 0.006385 7 8 9 10 11 12 1 C 0.051880 -0.003898 -0.013232 0.019559 0.087933 -0.048117 2 O -0.003574 -0.000417 -0.000844 -0.000049 -0.075743 -0.002818 3 O 0.006849 -0.000276 0.001536 -0.000932 0.006849 -0.000932 4 O -0.075743 0.006944 -0.004024 -0.002818 -0.003574 -0.000049 5 C 0.087933 -0.022417 -0.032349 -0.048117 0.051880 0.019559 6 H -0.067785 -0.002512 0.006275 -0.006236 0.005662 0.000002 7 C 5.312322 0.390135 0.414825 0.407232 -0.038850 -0.000877 8 H 0.390135 0.557652 -0.028531 -0.026047 -0.002533 -0.000043 9 H 0.414825 -0.028531 0.531194 -0.024376 -0.000789 -0.000004 10 H 0.407232 -0.026047 -0.024376 0.540634 -0.000877 0.000012 11 C -0.038850 -0.002533 -0.000789 -0.000877 5.312322 0.407232 12 H -0.000877 -0.000043 -0.000004 0.000012 0.407232 0.540634 13 H -0.002533 0.001922 -0.000057 -0.000043 0.390135 -0.026047 14 H -0.000789 -0.000057 0.000042 -0.000004 0.414825 -0.024376 15 H 0.005662 -0.001333 0.004024 0.000002 -0.067785 -0.006236 13 14 15 1 C -0.022417 -0.032349 0.475382 2 O 0.006944 -0.004024 -0.050139 3 O -0.000276 0.001536 0.007860 4 O -0.000417 -0.000844 -0.005030 5 C -0.003898 -0.013232 -0.071714 6 H -0.001333 0.004024 0.006385 7 C -0.002533 -0.000789 0.005662 8 H 0.001922 -0.000057 -0.001333 9 H -0.000057 0.000042 0.004024 10 H -0.000043 -0.000004 0.000002 11 C 0.390135 0.414825 -0.067785 12 H -0.026047 -0.024376 -0.006236 13 H 0.557652 -0.028531 -0.002512 14 H -0.028531 0.531194 0.006275 15 H -0.002512 0.006275 0.603913 Mulliken charges: 1 1 C 0.168487 2 O -0.200864 3 O 0.008079 4 O -0.200864 5 C 0.168487 6 H 0.095246 7 C -0.486688 8 H 0.131410 9 H 0.146309 10 H 0.142061 11 C -0.486688 12 H 0.142061 13 H 0.131410 14 H 0.146309 15 H 0.095246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263733 2 O -0.200864 3 O 0.008079 4 O -0.200864 5 C 0.263733 7 C -0.066908 11 C -0.066908 Electronic spatial extent (au): = 757.0266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.4476 Tot= 4.4476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9058 YY= -42.5557 ZZ= -45.2181 XY= 0.0747 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3208 YY= 0.6708 ZZ= -1.9916 XY= 0.0747 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 5.1181 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9850 XZZ= 0.0000 YZZ= -0.0000 YYZ= -3.1047 XYZ= 0.4517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.1203 YYYY= -424.7602 ZZZZ= -426.0898 XXXY= 33.5434 XXXZ= 0.0000 YYYX= 37.0377 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.8408 XXZZ= -94.0915 YYZZ= -149.1678 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 11.2392 N-N= 3.297497414058D+02 E-N=-1.556662584310D+03 KE= 3.809142120946D+02 Symmetry A KE= 2.213564643405D+02 Symmetry B KE= 1.595577477541D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003870000 0.010516429 0.018388073 2 8 0.000634800 -0.006730769 -0.033602518 3 8 -0.001874595 -0.000770971 -0.005569111 4 8 -0.021037173 -0.001660190 -0.027009564 5 6 0.008700890 -0.005346352 0.018957965 6 1 0.000247071 0.012618636 0.002365661 7 6 0.011302477 0.005539286 -0.001259843 8 1 0.007269081 0.000622553 0.011980830 9 1 -0.002831871 -0.013167710 -0.000768809 10 1 -0.013100426 0.005054896 0.001561254 11 6 -0.009333923 -0.004729672 0.007108092 12 1 0.011823137 -0.005580211 -0.005355867 13 1 0.001358866 0.002925895 0.013651374 14 1 0.000724537 0.012301019 -0.005491733 15 1 0.002247129 -0.011592837 0.005044196 ------------------------------------------------------------------- Cartesian Forces: Max 0.033602518 RMS 0.010665358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035169050 RMS 0.007637995 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00389 0.00389 0.00468 0.00500 0.04033 Eigenvalues --- 0.04084 0.04625 0.04789 0.05513 0.05513 Eigenvalues --- 0.05664 0.05664 0.07415 0.08206 0.13728 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16285 0.19079 0.22914 0.28271 Eigenvalues --- 0.29562 0.29562 0.31026 0.31738 0.32041 Eigenvalues --- 0.32041 0.32162 0.32162 0.32198 0.32198 Eigenvalues --- 0.32234 0.32234 0.34980 0.36130 RFO step: Lambda=-1.54784482D-02 EMin= 3.88882163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04187186 RMS(Int)= 0.00112565 Iteration 2 RMS(Cart)= 0.00093423 RMS(Int)= 0.00040897 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00040896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040896 ClnCor: largest displacement from symmetrization is 5.35D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 -0.03517 0.00000 -0.10439 -0.10429 2.73381 R2 2.89430 -0.00602 0.00000 -0.02113 -0.02155 2.87275 R3 2.88846 -0.00952 0.00000 -0.03060 -0.03060 2.85785 R4 2.10768 -0.01269 0.00000 -0.03779 -0.03779 2.06989 R5 2.76429 -0.00571 0.00000 -0.01417 -0.01405 2.75024 R6 2.76429 -0.00571 0.00000 -0.01417 -0.01405 2.75024 R7 2.83811 -0.03517 0.00000 -0.10439 -0.10429 2.73381 R8 2.10768 -0.01269 0.00000 -0.03779 -0.03779 2.06989 R9 2.88846 -0.00952 0.00000 -0.03060 -0.03060 2.85785 R10 2.10548 -0.01379 0.00000 -0.04090 -0.04090 2.06458 R11 2.10417 -0.01345 0.00000 -0.03981 -0.03981 2.06436 R12 2.10484 -0.01405 0.00000 -0.04165 -0.04165 2.06319 R13 2.10484 -0.01405 0.00000 -0.04165 -0.04165 2.06319 R14 2.10548 -0.01379 0.00000 -0.04090 -0.04090 2.06458 R15 2.10417 -0.01345 0.00000 -0.03981 -0.03981 2.06436 A1 1.81968 0.00203 0.00000 -0.00622 -0.00712 1.81256 A2 1.91652 -0.00617 0.00000 -0.04421 -0.04411 1.87241 A3 1.87795 0.00152 0.00000 0.01327 0.01390 1.89185 A4 1.98664 0.00287 0.00000 0.01489 0.01532 2.00196 A5 1.92562 -0.00134 0.00000 0.00713 0.00660 1.93223 A6 1.93142 0.00098 0.00000 0.01314 0.01274 1.94416 A7 1.87248 -0.00186 0.00000 -0.01231 -0.01302 1.85946 A8 1.90112 -0.00208 0.00000 -0.01220 -0.01309 1.88803 A9 1.87248 -0.00186 0.00000 -0.01231 -0.01302 1.85946 A10 1.81968 0.00203 0.00000 -0.00622 -0.00712 1.81256 A11 1.92562 -0.00134 0.00000 0.00713 0.00660 1.93223 A12 1.98664 0.00287 0.00000 0.01489 0.01532 2.00196 A13 1.87795 0.00152 0.00000 0.01327 0.01390 1.89185 A14 1.91652 -0.00617 0.00000 -0.04421 -0.04411 1.87241 A15 1.93142 0.00098 0.00000 0.01314 0.01274 1.94416 A16 1.94271 -0.00398 0.00000 -0.02722 -0.02725 1.91546 A17 1.93000 0.00004 0.00000 0.00324 0.00314 1.93314 A18 1.92468 0.00152 0.00000 0.01019 0.01012 1.93480 A19 1.89595 0.00163 0.00000 0.00637 0.00631 1.90226 A20 1.89119 0.00036 0.00000 -0.00374 -0.00376 1.88743 A21 1.87758 0.00058 0.00000 0.01232 0.01220 1.88977 A22 1.92468 0.00152 0.00000 0.01019 0.01012 1.93480 A23 1.94271 -0.00398 0.00000 -0.02722 -0.02725 1.91546 A24 1.93000 0.00004 0.00000 0.00324 0.00314 1.93314 A25 1.89119 0.00036 0.00000 -0.00374 -0.00376 1.88743 A26 1.87758 0.00058 0.00000 0.01232 0.01220 1.88977 A27 1.89595 0.00163 0.00000 0.00637 0.00631 1.90226 D1 0.40757 0.00137 0.00000 0.06711 0.06576 0.47333 D2 2.54237 0.00271 0.00000 0.05776 0.05744 2.59980 D3 -1.63749 0.00123 0.00000 0.05605 0.05547 -1.58202 D4 -0.49465 -0.00524 0.00000 -0.09194 -0.09240 -0.58705 D5 1.51715 -0.00302 0.00000 -0.07659 -0.07704 1.44011 D6 -2.58266 -0.00059 0.00000 -0.04200 -0.04219 -2.62486 D7 -2.58266 -0.00059 0.00000 -0.04200 -0.04219 -2.62486 D8 -0.57086 0.00163 0.00000 -0.02665 -0.02684 -0.59770 D9 1.61251 0.00405 0.00000 0.00794 0.00801 1.62052 D10 1.51715 -0.00302 0.00000 -0.07659 -0.07704 1.44011 D11 -2.75423 -0.00080 0.00000 -0.06124 -0.06169 -2.81592 D12 -0.57086 0.00163 0.00000 -0.02665 -0.02684 -0.59770 D13 1.09867 0.00030 0.00000 0.01544 0.01584 1.11451 D14 -3.08493 -0.00083 0.00000 -0.00031 0.00005 -3.08488 D15 -0.97576 -0.00141 0.00000 -0.00830 -0.00795 -0.98371 D16 3.13094 0.00050 0.00000 -0.01284 -0.01317 3.11778 D17 -1.05266 -0.00064 0.00000 -0.02860 -0.02896 -1.08162 D18 1.05651 -0.00122 0.00000 -0.03659 -0.03696 1.01955 D19 -0.97197 0.00170 0.00000 0.01866 0.01867 -0.95330 D20 1.12762 0.00056 0.00000 0.00290 0.00287 1.13049 D21 -3.04640 -0.00002 0.00000 -0.00509 -0.00513 -3.05152 D22 -0.16055 -0.00162 0.00000 -0.02947 -0.02955 -0.19011 D23 -0.16055 -0.00162 0.00000 -0.02947 -0.02955 -0.19011 D24 0.40757 0.00137 0.00000 0.06711 0.06576 0.47333 D25 -1.63749 0.00123 0.00000 0.05605 0.05547 -1.58202 D26 2.54237 0.00271 0.00000 0.05776 0.05744 2.59980 D27 -1.05266 -0.00064 0.00000 -0.02860 -0.02896 -1.08162 D28 1.05651 -0.00122 0.00000 -0.03659 -0.03696 1.01955 D29 3.13094 0.00050 0.00000 -0.01284 -0.01317 3.11778 D30 -3.08493 -0.00083 0.00000 -0.00031 0.00005 -3.08488 D31 -0.97576 -0.00141 0.00000 -0.00830 -0.00795 -0.98371 D32 1.09867 0.00030 0.00000 0.01544 0.01584 1.11451 D33 1.12762 0.00056 0.00000 0.00290 0.00287 1.13049 D34 -3.04640 -0.00002 0.00000 -0.00509 -0.00513 -3.05152 D35 -0.97197 0.00170 0.00000 0.01866 0.01867 -0.95330 Item Value Threshold Converged? Maximum Force 0.035169 0.000450 NO RMS Force 0.007638 0.000300 NO Maximum Displacement 0.134132 0.001800 NO RMS Displacement 0.042134 0.001200 NO Predicted change in Energy=-8.534450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003383 -0.004364 -0.004130 2 8 0 -0.012589 -0.069035 1.441008 3 8 0 1.375629 -0.008682 1.873786 4 8 0 2.223827 -0.170425 0.702253 5 6 0 1.357290 -0.584910 -0.379494 6 1 0 1.319369 -1.679522 -0.391956 7 6 0 1.945858 -0.038731 -1.661039 8 1 0 1.289917 -0.280059 -2.500753 9 1 0 2.063257 1.045745 -1.601886 10 1 0 2.925470 -0.478953 -1.857445 11 6 0 -1.184296 -0.796942 -0.502447 12 1 0 -2.120872 -0.339021 -0.178189 13 1 0 -1.178649 -0.823063 -1.594648 14 1 0 -1.153790 -1.820589 -0.122202 15 1 0 -0.063774 1.047032 -0.303839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446672 0.000000 3 O 2.325864 1.455365 0.000000 4 O 2.336006 2.357455 1.455365 0.000000 5 C 1.520196 2.336006 2.325864 1.446672 0.000000 6 H 2.165267 2.779845 2.815752 2.071886 1.095339 7 C 2.553377 3.668668 3.580650 2.383225 1.512310 8 H 2.822110 4.156745 4.383786 3.338182 2.144112 9 H 2.810450 3.848515 3.696612 2.610346 2.156772 10 H 3.492649 4.436216 4.067584 2.671993 2.157488 11 C 1.512310 2.383225 3.580650 3.668668 2.553377 12 H 2.157488 2.671993 4.067584 4.436216 3.492649 13 H 2.144112 3.338182 4.383786 4.156745 2.822110 14 H 2.156772 2.610346 3.696612 3.848515 2.810450 15 H 1.095339 2.071886 2.815752 2.779845 2.165267 6 7 8 9 10 6 H 0.000000 7 C 2.166854 0.000000 8 H 2.531084 1.092528 0.000000 9 H 3.073171 1.092415 1.778700 0.000000 10 H 2.483663 1.091792 1.768739 1.770149 0.000000 11 C 2.656971 3.422731 3.222131 3.892410 4.339045 12 H 3.698365 4.339045 4.126895 4.631568 5.320249 13 H 2.901738 3.222131 2.685088 3.741984 4.126895 14 H 2.491824 3.892410 3.741984 4.555736 4.631568 15 H 3.058585 2.656971 2.901738 2.491824 3.698365 11 12 13 14 15 11 C 0.000000 12 H 1.091792 0.000000 13 H 1.092528 1.768739 0.000000 14 H 1.092415 1.770149 1.778700 0.000000 15 H 2.166854 2.483663 2.531084 3.073171 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.760098 -0.361901 2 8 0 -0.406389 1.106456 0.982623 3 8 0 -0.000000 0.000000 1.836257 4 8 0 0.406389 -1.106456 0.982623 5 6 0 -0.000000 -0.760098 -0.361901 6 1 0 -1.011018 -1.147423 -0.528003 7 6 0 0.995347 -1.392141 -1.308943 8 1 0 0.758930 -1.107452 -2.336890 9 1 0 2.012010 -1.067942 -1.075145 10 1 0 0.959097 -2.481208 -1.240914 11 6 0 -0.995347 1.392141 -1.308943 12 1 0 -0.959097 2.481208 -1.240914 13 1 0 -0.758930 1.107452 -2.336890 14 1 0 -2.012010 1.067942 -1.075145 15 1 0 1.011018 1.147423 -0.528003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2020882 3.1259514 1.7190155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.8564497265 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.48D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.988034 0.000000 -0.000000 -0.154234 Ang= -17.74 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.853804628 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002713542 0.002974562 0.012968418 2 8 0.002229935 -0.004431208 -0.012296937 3 8 0.002067786 0.000850426 0.006143051 4 8 -0.009458480 0.001458297 -0.009177876 5 6 0.010124612 0.000073416 0.009048648 6 1 -0.002181061 -0.000404086 0.000123755 7 6 0.001790922 0.000414197 -0.002823971 8 1 0.000550008 -0.000260393 -0.000589243 9 1 -0.000882296 -0.000990444 0.000247378 10 1 -0.001004598 -0.000126411 0.000027223 11 6 -0.003077221 -0.000943218 -0.000997410 12 1 0.000809358 0.000046114 -0.000607249 13 1 -0.000811664 0.000152781 -0.000188095 14 1 0.000771297 0.000944793 -0.000577139 15 1 0.001784944 0.000241174 -0.001300553 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968418 RMS 0.004223930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008814859 RMS 0.001888058 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.36D-03 DEPred=-8.53D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6650D-01 Trust test= 1.10D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00389 0.00496 0.00533 0.03900 Eigenvalues --- 0.04028 0.04747 0.04967 0.05584 0.05610 Eigenvalues --- 0.05691 0.05692 0.07598 0.08396 0.13475 Eigenvalues --- 0.15963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16162 0.16195 0.18756 0.22529 0.26169 Eigenvalues --- 0.28242 0.29562 0.30227 0.30979 0.32041 Eigenvalues --- 0.32084 0.32162 0.32178 0.32198 0.32221 Eigenvalues --- 0.32234 0.34074 0.36101 0.36466 RFO step: Lambda=-2.90716689D-03 EMin= 3.88510591D-03 Quartic linear search produced a step of 0.18804. Iteration 1 RMS(Cart)= 0.07250377 RMS(Int)= 0.00345116 Iteration 2 RMS(Cart)= 0.00382321 RMS(Int)= 0.00097816 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00097813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097813 ClnCor: largest displacement from symmetrization is 9.60D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73381 -0.00881 -0.01961 -0.02408 -0.04409 2.68972 R2 2.87275 0.00180 -0.00405 0.00429 -0.00125 2.87150 R3 2.85785 0.00249 -0.00575 0.01218 0.00643 2.86428 R4 2.06989 0.00048 -0.00711 0.00473 -0.00238 2.06751 R5 2.75024 0.00060 -0.00264 0.00558 0.00411 2.75435 R6 2.75024 0.00060 -0.00264 0.00558 0.00411 2.75435 R7 2.73381 -0.00881 -0.01961 -0.02408 -0.04409 2.68972 R8 2.06989 0.00048 -0.00711 0.00473 -0.00238 2.06751 R9 2.85785 0.00249 -0.00575 0.01218 0.00643 2.86428 R10 2.06458 0.00018 -0.00769 0.00390 -0.00379 2.06079 R11 2.06436 -0.00106 -0.00749 -0.00064 -0.00813 2.05624 R12 2.06319 -0.00086 -0.00783 0.00025 -0.00758 2.05561 R13 2.06319 -0.00086 -0.00783 0.00025 -0.00758 2.05561 R14 2.06458 0.00018 -0.00769 0.00390 -0.00379 2.06079 R15 2.06436 -0.00106 -0.00749 -0.00064 -0.00813 2.05624 A1 1.81256 -0.00105 -0.00134 -0.02912 -0.03344 1.77913 A2 1.87241 0.00014 -0.00829 0.01292 0.00618 1.87859 A3 1.89185 0.00122 0.00261 0.02655 0.02939 1.92124 A4 2.00196 0.00094 0.00288 0.00742 0.01182 2.01379 A5 1.93223 -0.00060 0.00124 -0.01280 -0.01149 1.92073 A6 1.94416 -0.00059 0.00239 -0.00370 -0.00208 1.94208 A7 1.85946 0.00335 -0.00245 0.00260 -0.00293 1.85652 A8 1.88803 -0.00556 -0.00246 -0.03290 -0.03640 1.85163 A9 1.85946 0.00335 -0.00245 0.00260 -0.00293 1.85652 A10 1.81256 -0.00105 -0.00134 -0.02912 -0.03344 1.77913 A11 1.93223 -0.00060 0.00124 -0.01280 -0.01149 1.92073 A12 2.00196 0.00094 0.00288 0.00742 0.01182 2.01379 A13 1.89185 0.00122 0.00261 0.02655 0.02939 1.92124 A14 1.87241 0.00014 -0.00829 0.01292 0.00618 1.87859 A15 1.94416 -0.00059 0.00239 -0.00370 -0.00208 1.94208 A16 1.91546 0.00093 -0.00513 0.00900 0.00387 1.91933 A17 1.93314 -0.00082 0.00059 -0.00555 -0.00497 1.92817 A18 1.93480 -0.00024 0.00190 -0.00308 -0.00119 1.93361 A19 1.90226 -0.00003 0.00119 -0.00014 0.00104 1.90329 A20 1.88743 -0.00054 -0.00071 -0.00472 -0.00543 1.88200 A21 1.88977 0.00071 0.00229 0.00446 0.00673 1.89651 A22 1.93480 -0.00024 0.00190 -0.00308 -0.00119 1.93361 A23 1.91546 0.00093 -0.00513 0.00900 0.00387 1.91933 A24 1.93314 -0.00082 0.00059 -0.00555 -0.00497 1.92817 A25 1.88743 -0.00054 -0.00071 -0.00472 -0.00543 1.88200 A26 1.88977 0.00071 0.00229 0.00446 0.00673 1.89651 A27 1.90226 -0.00003 0.00119 -0.00014 0.00104 1.90329 D1 0.47333 0.00124 0.01237 0.10304 0.11375 0.58708 D2 2.59980 0.00185 0.01080 0.10272 0.11305 2.71285 D3 -1.58202 0.00190 0.01043 0.12040 0.13114 -1.45089 D4 -0.58705 -0.00121 -0.01737 -0.12411 -0.14030 -0.72735 D5 1.44011 -0.00063 -0.01449 -0.11489 -0.12913 1.31098 D6 -2.62486 -0.00119 -0.00793 -0.12492 -0.13227 -2.75712 D7 -2.62486 -0.00119 -0.00793 -0.12492 -0.13227 -2.75712 D8 -0.59770 -0.00061 -0.00505 -0.11570 -0.12109 -0.71879 D9 1.62052 -0.00117 0.00151 -0.12572 -0.12423 1.49630 D10 1.44011 -0.00063 -0.01449 -0.11489 -0.12913 1.31098 D11 -2.81592 -0.00005 -0.01160 -0.10567 -0.11795 -2.93387 D12 -0.59770 -0.00061 -0.00505 -0.11570 -0.12109 -0.71879 D13 1.11451 0.00063 0.00298 0.00211 0.00607 1.12058 D14 -3.08488 0.00040 0.00001 0.00008 0.00106 -3.08382 D15 -0.98371 0.00045 -0.00150 0.00221 0.00168 -0.98203 D16 3.11778 -0.00004 -0.00248 -0.02127 -0.02465 3.09313 D17 -1.08162 -0.00028 -0.00545 -0.02330 -0.02965 -1.11127 D18 1.01955 -0.00023 -0.00695 -0.02117 -0.02903 0.99052 D19 -0.95330 -0.00060 0.00351 -0.03596 -0.03251 -0.98581 D20 1.13049 -0.00083 0.00054 -0.03799 -0.03752 1.09297 D21 -3.05152 -0.00079 -0.00096 -0.03586 -0.03690 -3.08842 D22 -0.19011 -0.00109 -0.00556 -0.04323 -0.04877 -0.23888 D23 -0.19011 -0.00109 -0.00556 -0.04323 -0.04877 -0.23888 D24 0.47333 0.00124 0.01237 0.10304 0.11375 0.58708 D25 -1.58202 0.00190 0.01043 0.12040 0.13114 -1.45089 D26 2.59980 0.00185 0.01080 0.10272 0.11305 2.71285 D27 -1.08162 -0.00028 -0.00545 -0.02330 -0.02965 -1.11127 D28 1.01955 -0.00023 -0.00695 -0.02117 -0.02903 0.99052 D29 3.11778 -0.00004 -0.00248 -0.02127 -0.02465 3.09313 D30 -3.08488 0.00040 0.00001 0.00008 0.00106 -3.08382 D31 -0.98371 0.00045 -0.00150 0.00221 0.00168 -0.98203 D32 1.11451 0.00063 0.00298 0.00211 0.00607 1.12058 D33 1.13049 -0.00083 0.00054 -0.03799 -0.03752 1.09297 D34 -3.05152 -0.00079 -0.00096 -0.03586 -0.03690 -3.08842 D35 -0.95330 -0.00060 0.00351 -0.03596 -0.03251 -0.98581 Item Value Threshold Converged? Maximum Force 0.008815 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.235177 0.001800 NO RMS Displacement 0.072862 0.001200 NO Predicted change in Energy=-2.311862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010008 -0.013290 0.031670 2 8 0 0.004294 -0.193485 1.443546 3 8 0 1.380105 -0.006841 1.887084 4 8 0 2.201590 -0.048176 0.683808 5 6 0 1.372539 -0.566988 -0.350313 6 1 0 1.358574 -1.660149 -0.307673 7 6 0 1.926150 -0.075273 -1.672853 8 1 0 1.283590 -0.403303 -2.490624 9 1 0 1.984319 1.011256 -1.680772 10 1 0 2.921052 -0.478395 -1.848714 11 6 0 -1.178561 -0.766147 -0.532147 12 1 0 -2.112102 -0.337788 -0.173991 13 1 0 -1.177708 -0.702034 -1.620782 14 1 0 -1.140381 -1.813050 -0.237991 15 1 0 -0.043436 1.052148 -0.211230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423340 0.000000 3 O 2.306462 1.457538 0.000000 4 O 2.286817 2.329469 1.457538 0.000000 5 C 1.519534 2.286817 2.306462 1.423340 0.000000 6 H 2.155442 2.655550 2.747881 2.071754 1.094081 7 C 2.565315 3.663257 3.602221 2.372857 1.515711 8 H 2.852383 4.142260 4.396684 3.323531 2.148403 9 H 2.807143 3.890149 3.759147 2.600162 2.152963 10 H 3.496619 4.407679 4.068546 2.667655 2.156606 11 C 1.515711 2.372857 3.602221 3.663257 2.565315 12 H 2.156606 2.667655 4.068546 4.407679 3.496619 13 H 2.148403 3.323531 4.396684 4.142260 2.852383 14 H 2.152963 2.600162 3.759147 3.890149 2.807143 15 H 1.094081 2.071754 2.747881 2.655550 2.155442 6 7 8 9 10 6 H 0.000000 7 C 2.167416 0.000000 8 H 2.520032 1.090522 0.000000 9 H 3.068121 1.088114 1.774221 0.000000 10 H 2.492526 1.087780 1.760389 1.767692 0.000000 11 C 2.699386 3.379016 3.166935 3.805563 4.315435 12 H 3.716464 4.315435 4.111180 4.568476 5.306327 13 H 3.012469 3.166935 2.627519 3.596856 4.111180 14 H 2.504598 3.805563 3.596856 4.452199 4.568476 15 H 3.054749 2.699386 3.012469 2.504598 3.716464 11 12 13 14 15 11 C 0.000000 12 H 1.087780 0.000000 13 H 1.090522 1.760389 0.000000 14 H 1.088114 1.767692 1.774221 0.000000 15 H 2.167416 2.492526 2.520032 3.068121 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.759767 -0.329208 2 8 0 -0.495353 1.054150 0.972277 3 8 0 0.000000 0.000000 1.848525 4 8 0 0.495353 -1.054150 0.972277 5 6 0 -0.000000 -0.759767 -0.329208 6 1 0 -1.022235 -1.134860 -0.435764 7 6 0 0.931583 -1.409465 -1.332914 8 1 0 0.619738 -1.158399 -2.347289 9 1 0 1.953341 -1.067696 -1.180611 10 1 0 0.908772 -2.492671 -1.235918 11 6 0 -0.931583 1.409465 -1.332914 12 1 0 -0.908772 2.492671 -1.235918 13 1 0 -0.619738 1.158399 -2.347289 14 1 0 -1.953341 1.067696 -1.180611 15 1 0 1.022235 1.134860 -0.435764 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2043446 3.1962447 1.7225572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.4705036895 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.53D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000990 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.856060894 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003040810 -0.001054829 0.001217652 2 8 -0.003167612 -0.001331760 0.001474261 3 8 -0.000026137 -0.000010750 -0.000077650 4 8 0.003300569 0.001386442 -0.001079266 5 6 0.003069386 0.001066582 -0.001132757 6 1 -0.000874251 -0.001940233 0.000846491 7 6 -0.000257892 -0.000695006 0.000299424 8 1 -0.000728982 -0.000571956 -0.000681060 9 1 0.000040866 0.001810351 -0.000327186 10 1 0.001672259 -0.000550415 -0.000046041 11 6 0.000327089 0.000723464 -0.000093853 12 1 -0.001410307 0.000658149 0.000824258 13 1 0.000131178 0.000326095 -0.001094918 14 1 -0.000078205 -0.001825708 0.000216259 15 1 0.001042848 0.002009573 -0.000345615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300569 RMS 0.001325320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004213152 RMS 0.000948690 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.26D-03 DEPred=-2.31D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5301D+00 Trust test= 9.76D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00389 0.00553 0.00630 0.03875 Eigenvalues --- 0.03942 0.04713 0.05053 0.05602 0.05628 Eigenvalues --- 0.05686 0.05690 0.07628 0.08516 0.12770 Eigenvalues --- 0.15828 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16227 0.18967 0.24182 0.25428 Eigenvalues --- 0.29543 0.29562 0.30276 0.30904 0.32041 Eigenvalues --- 0.32087 0.32162 0.32198 0.32210 0.32234 Eigenvalues --- 0.32373 0.33964 0.36047 0.36934 RFO step: Lambda=-5.07876149D-04 EMin= 3.83497658D-03 Quartic linear search produced a step of 0.14302. Iteration 1 RMS(Cart)= 0.03847409 RMS(Int)= 0.00096010 Iteration 2 RMS(Cart)= 0.00109784 RMS(Int)= 0.00026588 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00026588 ClnCor: largest displacement from symmetrization is 1.48D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68972 0.00081 -0.00631 0.00361 -0.00275 2.68697 R2 2.87150 0.00421 -0.00018 0.01329 0.01271 2.88421 R3 2.86428 0.00092 0.00092 0.00230 0.00321 2.86749 R4 2.06751 0.00198 -0.00034 0.00636 0.00602 2.07354 R5 2.75435 0.00164 0.00059 0.00627 0.00712 2.76147 R6 2.75435 0.00164 0.00059 0.00627 0.00712 2.76147 R7 2.68972 0.00081 -0.00631 0.00361 -0.00275 2.68697 R8 2.06751 0.00198 -0.00034 0.00636 0.00602 2.07354 R9 2.86428 0.00092 0.00092 0.00230 0.00321 2.86749 R10 2.06079 0.00111 -0.00054 0.00336 0.00282 2.06361 R11 2.05624 0.00181 -0.00116 0.00619 0.00503 2.06127 R12 2.05561 0.00174 -0.00108 0.00587 0.00478 2.06039 R13 2.05561 0.00174 -0.00108 0.00587 0.00478 2.06039 R14 2.06079 0.00111 -0.00054 0.00336 0.00282 2.06361 R15 2.05624 0.00181 -0.00116 0.00619 0.00503 2.06127 A1 1.77913 0.00029 -0.00478 -0.00463 -0.01025 1.76887 A2 1.87859 -0.00074 0.00088 0.00064 0.00190 1.88049 A3 1.92124 0.00030 0.00420 -0.00200 0.00228 1.92352 A4 2.01379 0.00096 0.00169 0.00890 0.01112 2.02491 A5 1.92073 -0.00092 -0.00164 -0.00735 -0.00907 1.91167 A6 1.94208 0.00012 -0.00030 0.00356 0.00308 1.94516 A7 1.85652 -0.00151 -0.00042 -0.01431 -0.01544 1.84108 A8 1.85163 0.00229 -0.00521 0.01118 0.00561 1.85723 A9 1.85652 -0.00151 -0.00042 -0.01431 -0.01544 1.84108 A10 1.77913 0.00029 -0.00478 -0.00463 -0.01025 1.76887 A11 1.92073 -0.00092 -0.00164 -0.00735 -0.00907 1.91167 A12 2.01379 0.00096 0.00169 0.00890 0.01112 2.02491 A13 1.92124 0.00030 0.00420 -0.00200 0.00228 1.92352 A14 1.87859 -0.00074 0.00088 0.00064 0.00190 1.88049 A15 1.94208 0.00012 -0.00030 0.00356 0.00308 1.94516 A16 1.91933 -0.00041 0.00055 -0.00410 -0.00354 1.91579 A17 1.92817 0.00050 -0.00071 0.00451 0.00380 1.93198 A18 1.93361 -0.00024 -0.00017 -0.00149 -0.00167 1.93194 A19 1.90329 -0.00002 0.00015 0.00019 0.00034 1.90364 A20 1.88200 0.00024 -0.00078 0.00119 0.00041 1.88240 A21 1.89651 -0.00008 0.00096 -0.00033 0.00064 1.89714 A22 1.93361 -0.00024 -0.00017 -0.00149 -0.00167 1.93194 A23 1.91933 -0.00041 0.00055 -0.00410 -0.00354 1.91579 A24 1.92817 0.00050 -0.00071 0.00451 0.00380 1.93198 A25 1.88200 0.00024 -0.00078 0.00119 0.00041 1.88240 A26 1.89651 -0.00008 0.00096 -0.00033 0.00064 1.89714 A27 1.90329 -0.00002 0.00015 0.00019 0.00034 1.90364 D1 0.58708 -0.00029 0.01627 0.02222 0.03791 0.62499 D2 2.71285 0.00062 0.01617 0.03031 0.04624 2.75909 D3 -1.45089 0.00048 0.01876 0.03386 0.05257 -1.39832 D4 -0.72735 -0.00069 -0.02007 -0.03380 -0.05374 -0.78110 D5 1.31098 -0.00058 -0.01847 -0.04157 -0.06005 1.25093 D6 -2.75712 -0.00044 -0.01892 -0.03582 -0.05469 -2.81181 D7 -2.75712 -0.00044 -0.01892 -0.03582 -0.05469 -2.81181 D8 -0.71879 -0.00033 -0.01732 -0.04359 -0.06100 -0.77978 D9 1.49630 -0.00018 -0.01777 -0.03785 -0.05563 1.44066 D10 1.31098 -0.00058 -0.01847 -0.04157 -0.06005 1.25093 D11 -2.93387 -0.00048 -0.01687 -0.04934 -0.06636 -3.00023 D12 -0.71879 -0.00033 -0.01732 -0.04359 -0.06100 -0.77978 D13 1.12058 -0.00020 0.00087 -0.02206 -0.02092 1.09966 D14 -3.08382 -0.00031 0.00015 -0.02413 -0.02370 -3.10752 D15 -0.98203 -0.00027 0.00024 -0.02364 -0.02313 -1.00516 D16 3.09313 0.00020 -0.00352 -0.02248 -0.02626 3.06687 D17 -1.11127 0.00009 -0.00424 -0.02456 -0.02904 -1.14031 D18 0.99052 0.00013 -0.00415 -0.02407 -0.02847 0.96205 D19 -0.98581 -0.00016 -0.00465 -0.02215 -0.02682 -1.01263 D20 1.09297 -0.00027 -0.00537 -0.02422 -0.02960 1.06337 D21 -3.08842 -0.00023 -0.00528 -0.02374 -0.02904 -3.11746 D22 -0.23888 -0.00010 -0.00698 -0.00958 -0.01647 -0.25535 D23 -0.23888 -0.00010 -0.00698 -0.00958 -0.01647 -0.25535 D24 0.58708 -0.00029 0.01627 0.02222 0.03791 0.62499 D25 -1.45089 0.00048 0.01876 0.03386 0.05257 -1.39832 D26 2.71285 0.00062 0.01617 0.03031 0.04624 2.75909 D27 -1.11127 0.00009 -0.00424 -0.02456 -0.02904 -1.14031 D28 0.99052 0.00013 -0.00415 -0.02407 -0.02847 0.96205 D29 3.09313 0.00020 -0.00352 -0.02248 -0.02626 3.06687 D30 -3.08382 -0.00031 0.00015 -0.02413 -0.02370 -3.10752 D31 -0.98203 -0.00027 0.00024 -0.02364 -0.02313 -1.00516 D32 1.12058 -0.00020 0.00087 -0.02206 -0.02092 1.09966 D33 1.09297 -0.00027 -0.00537 -0.02422 -0.02960 1.06337 D34 -3.08842 -0.00023 -0.00528 -0.02374 -0.02904 -3.11746 D35 -0.98581 -0.00016 -0.00465 -0.02215 -0.02682 -1.01263 Item Value Threshold Converged? Maximum Force 0.004213 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.140013 0.001800 NO RMS Displacement 0.038680 0.001200 NO Predicted change in Energy=-3.429048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007785 -0.019327 0.045631 2 8 0 0.005148 -0.244641 1.449546 3 8 0 1.379549 -0.007069 1.885432 4 8 0 2.200264 0.002786 0.676405 5 6 0 1.382119 -0.557926 -0.342416 6 1 0 1.381375 -1.652691 -0.268330 7 6 0 1.925846 -0.092694 -1.680497 8 1 0 1.299068 -0.477395 -2.487747 9 1 0 1.943827 0.996740 -1.731526 10 1 0 2.938135 -0.466655 -1.836064 11 6 0 -1.184296 -0.751209 -0.542442 12 1 0 -2.117281 -0.344633 -0.151275 13 1 0 -1.194477 -0.628472 -1.627491 14 1 0 -1.139358 -1.814766 -0.304491 15 1 0 -0.037673 1.056437 -0.165714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421884 0.000000 3 O 2.294942 1.461307 0.000000 4 O 2.281518 2.340407 1.461307 0.000000 5 C 1.526258 2.281518 2.294942 1.421884 0.000000 6 H 2.157128 2.612988 2.710492 2.074537 1.097270 7 C 2.581445 3.675506 3.608549 2.374744 1.517413 8 H 2.880146 4.150986 4.399134 3.324843 2.148448 9 H 2.817611 3.926668 3.795843 2.617600 2.159196 10 H 3.511101 4.409869 4.060782 2.660325 2.158820 11 C 1.517413 2.374744 3.608549 3.675506 2.581445 12 H 2.158820 2.660325 4.060782 4.409869 3.511101 13 H 2.148448 3.324843 4.399134 4.150986 2.880146 14 H 2.159196 2.617600 3.795843 3.926668 2.817611 15 H 1.097270 2.074537 2.710492 2.612988 2.157128 6 7 8 9 10 6 H 0.000000 7 C 2.173535 0.000000 8 H 2.512748 1.092015 0.000000 9 H 3.078437 1.090777 1.777824 0.000000 10 H 2.507583 1.090310 1.763901 1.772315 0.000000 11 C 2.733217 3.376655 3.166431 3.775500 4.329997 12 H 3.737019 4.329997 4.141035 4.559503 5.330163 13 H 3.087289 3.166431 2.642088 3.535687 4.141035 14 H 2.526197 3.775500 3.535687 4.409877 4.559503 15 H 3.060000 2.733217 3.087289 2.526197 3.737019 11 12 13 14 15 11 C 0.000000 12 H 1.090310 0.000000 13 H 1.092015 1.763901 0.000000 14 H 1.090777 1.772315 1.777824 0.000000 15 H 2.173535 2.507583 2.512748 3.078437 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763129 -0.317543 2 8 0 -0.530720 1.042934 0.971564 3 8 0 -0.000000 0.000000 1.846802 4 8 0 0.530720 -1.042934 0.971564 5 6 0 -0.000000 -0.763129 -0.317543 6 1 0 -1.031555 -1.129953 -0.390577 7 6 0 0.899494 -1.428762 -1.342426 8 1 0 0.540592 -1.205370 -2.349294 9 1 0 1.925981 -1.073477 -1.242967 10 1 0 0.890780 -2.511806 -1.217066 11 6 0 -0.899494 1.428762 -1.342426 12 1 0 -0.890780 2.511806 -1.217066 13 1 0 -0.540592 1.205370 -2.349294 14 1 0 -1.925981 1.073477 -1.242967 15 1 0 1.031555 1.129953 -0.390577 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2029239 3.1875900 1.7153293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.1021012361 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.56D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 0.002899 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.856379741 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001945233 -0.001261475 -0.001364682 2 8 -0.000216464 0.000369357 0.000358504 3 8 0.000743892 0.000305943 0.002209979 4 8 0.000416664 -0.000287020 0.000236256 5 6 0.000640924 0.000725047 -0.002510205 6 1 -0.000243340 0.000015532 0.000351187 7 6 -0.000520603 -0.000344950 0.000494068 8 1 -0.000004984 -0.000065306 -0.000030970 9 1 0.000022222 0.000094286 -0.000200210 10 1 0.000146807 0.000117400 0.000219148 11 6 0.000681748 0.000411225 -0.000015333 12 1 0.000022506 -0.000047766 0.000283853 13 1 -0.000019798 0.000055114 -0.000042654 14 1 -0.000129034 -0.000138215 -0.000117110 15 1 0.000404695 0.000050829 0.000128169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510205 RMS 0.000707732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206031 RMS 0.000372947 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.19D-04 DEPred=-3.43D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.4270D+00 7.2615D-01 Trust test= 9.30D-01 RLast= 2.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00346 0.00389 0.00577 0.00796 0.03820 Eigenvalues --- 0.03969 0.04582 0.05035 0.05587 0.05620 Eigenvalues --- 0.05708 0.05714 0.07709 0.08531 0.12397 Eigenvalues --- 0.15739 0.15927 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16177 0.19080 0.25235 0.25986 Eigenvalues --- 0.29215 0.29562 0.30260 0.30899 0.32041 Eigenvalues --- 0.32082 0.32162 0.32198 0.32211 0.32234 Eigenvalues --- 0.32248 0.34229 0.35477 0.36043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.39218034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21134 -0.21134 Iteration 1 RMS(Cart)= 0.01286085 RMS(Int)= 0.00014083 Iteration 2 RMS(Cart)= 0.00014231 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002960 ClnCor: largest displacement from symmetrization is 7.05D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68697 0.00121 -0.00058 0.00498 0.00440 2.69137 R2 2.88421 0.00035 0.00269 -0.00038 0.00227 2.88648 R3 2.86749 -0.00061 0.00068 -0.00272 -0.00204 2.86546 R4 2.07354 0.00001 0.00127 -0.00072 0.00055 2.07409 R5 2.76147 0.00103 0.00150 0.00179 0.00331 2.76478 R6 2.76147 0.00103 0.00150 0.00179 0.00331 2.76478 R7 2.68697 0.00121 -0.00058 0.00498 0.00440 2.69137 R8 2.07354 0.00001 0.00127 -0.00072 0.00055 2.07409 R9 2.86749 -0.00061 0.00068 -0.00272 -0.00204 2.86546 R10 2.06361 0.00005 0.00060 -0.00021 0.00039 2.06400 R11 2.06127 0.00010 0.00106 -0.00019 0.00087 2.06214 R12 2.06039 0.00006 0.00101 -0.00030 0.00071 2.06110 R13 2.06039 0.00006 0.00101 -0.00030 0.00071 2.06110 R14 2.06361 0.00005 0.00060 -0.00021 0.00039 2.06400 R15 2.06127 0.00010 0.00106 -0.00019 0.00087 2.06214 A1 1.76887 -0.00010 -0.00217 0.00262 0.00035 1.76922 A2 1.88049 0.00033 0.00040 0.00239 0.00282 1.88331 A3 1.92352 -0.00029 0.00048 -0.00493 -0.00444 1.91908 A4 2.02491 0.00015 0.00235 0.00092 0.00334 2.02824 A5 1.91167 -0.00023 -0.00192 -0.00248 -0.00442 1.90724 A6 1.94516 0.00011 0.00065 0.00125 0.00189 1.94705 A7 1.84108 0.00082 -0.00326 0.00634 0.00302 1.84411 A8 1.85723 -0.00105 0.00118 -0.00381 -0.00268 1.85455 A9 1.84108 0.00082 -0.00326 0.00634 0.00302 1.84411 A10 1.76887 -0.00010 -0.00217 0.00262 0.00035 1.76922 A11 1.91167 -0.00023 -0.00192 -0.00248 -0.00442 1.90724 A12 2.02491 0.00015 0.00235 0.00092 0.00334 2.02824 A13 1.92352 -0.00029 0.00048 -0.00493 -0.00444 1.91908 A14 1.88049 0.00033 0.00040 0.00239 0.00282 1.88331 A15 1.94516 0.00011 0.00065 0.00125 0.00189 1.94705 A16 1.91579 -0.00001 -0.00075 0.00039 -0.00036 1.91543 A17 1.93198 0.00030 0.00080 0.00159 0.00240 1.93437 A18 1.93194 -0.00025 -0.00035 -0.00159 -0.00195 1.92999 A19 1.90364 -0.00010 0.00007 -0.00019 -0.00012 1.90352 A20 1.88240 0.00013 0.00009 0.00090 0.00098 1.88338 A21 1.89714 -0.00008 0.00013 -0.00111 -0.00098 1.89616 A22 1.93194 -0.00025 -0.00035 -0.00159 -0.00195 1.92999 A23 1.91579 -0.00001 -0.00075 0.00039 -0.00036 1.91543 A24 1.93198 0.00030 0.00080 0.00159 0.00240 1.93437 A25 1.88240 0.00013 0.00009 0.00090 0.00098 1.88338 A26 1.89714 -0.00008 0.00013 -0.00111 -0.00098 1.89616 A27 1.90364 -0.00010 0.00007 -0.00019 -0.00012 1.90352 D1 0.62499 -0.00013 0.00801 -0.01077 -0.00284 0.62215 D2 2.75909 0.00013 0.00977 -0.00735 0.00239 2.76148 D3 -1.39832 0.00030 0.01111 -0.00729 0.00379 -1.39453 D4 -0.78110 0.00068 -0.01136 0.01660 0.00522 -0.77587 D5 1.25093 0.00021 -0.01269 0.01131 -0.00139 1.24954 D6 -2.81181 0.00028 -0.01156 0.01160 0.00003 -2.81178 D7 -2.81181 0.00028 -0.01156 0.01160 0.00003 -2.81178 D8 -0.77978 -0.00019 -0.01289 0.00631 -0.00659 -0.78637 D9 1.44066 -0.00012 -0.01176 0.00660 -0.00517 1.43550 D10 1.25093 0.00021 -0.01269 0.01131 -0.00139 1.24954 D11 -3.00023 -0.00026 -0.01403 0.00602 -0.00801 -3.00824 D12 -0.77978 -0.00019 -0.01289 0.00631 -0.00659 -0.78637 D13 1.09966 -0.00018 -0.00442 -0.02021 -0.02460 1.07506 D14 -3.10752 -0.00018 -0.00501 -0.01984 -0.02482 -3.13235 D15 -1.00516 -0.00011 -0.00489 -0.01881 -0.02367 -1.02883 D16 3.06687 -0.00001 -0.00555 -0.01486 -0.02044 3.04644 D17 -1.14031 -0.00001 -0.00614 -0.01449 -0.02066 -1.16097 D18 0.96205 0.00006 -0.00602 -0.01346 -0.01950 0.94255 D19 -1.01263 -0.00011 -0.00567 -0.01643 -0.02210 -1.03474 D20 1.06337 -0.00010 -0.00626 -0.01607 -0.02232 1.04104 D21 -3.11746 -0.00004 -0.00614 -0.01503 -0.02117 -3.13863 D22 -0.25535 0.00011 -0.00348 0.00477 0.00130 -0.25404 D23 -0.25535 0.00011 -0.00348 0.00477 0.00130 -0.25404 D24 0.62499 -0.00013 0.00801 -0.01077 -0.00284 0.62215 D25 -1.39832 0.00030 0.01111 -0.00729 0.00379 -1.39453 D26 2.75909 0.00013 0.00977 -0.00735 0.00239 2.76148 D27 -1.14031 -0.00001 -0.00614 -0.01449 -0.02066 -1.16097 D28 0.96205 0.00006 -0.00602 -0.01346 -0.01950 0.94255 D29 3.06687 -0.00001 -0.00555 -0.01486 -0.02044 3.04644 D30 -3.10752 -0.00018 -0.00501 -0.01984 -0.02482 -3.13235 D31 -1.00516 -0.00011 -0.00489 -0.01881 -0.02367 -1.02883 D32 1.09966 -0.00018 -0.00442 -0.02021 -0.02460 1.07506 D33 1.06337 -0.00010 -0.00626 -0.01607 -0.02232 1.04104 D34 -3.11746 -0.00004 -0.00614 -0.01503 -0.02117 -3.13863 D35 -1.01263 -0.00011 -0.00567 -0.01643 -0.02210 -1.03474 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.045627 0.001800 NO RMS Displacement 0.012861 0.001200 NO Predicted change in Energy=-4.234568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006414 -0.020459 0.044701 2 8 0 0.005401 -0.243370 1.451362 3 8 0 1.380996 -0.006474 1.889729 4 8 0 2.201245 0.002022 0.678257 5 6 0 1.382570 -0.557172 -0.344220 6 1 0 1.380107 -1.651888 -0.265301 7 6 0 1.927581 -0.096243 -1.682045 8 1 0 1.314228 -0.501540 -2.489804 9 1 0 1.927491 0.993084 -1.746615 10 1 0 2.948150 -0.453831 -1.824041 11 6 0 -1.186896 -0.748016 -0.543464 12 1 0 -2.117089 -0.353258 -0.132975 13 1 0 -1.209813 -0.604400 -1.625958 14 1 0 -1.135561 -1.816268 -0.326656 15 1 0 -0.034792 1.056297 -0.163951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424214 0.000000 3 O 2.300826 1.463061 0.000000 4 O 2.284553 2.340863 1.463061 0.000000 5 C 1.527457 2.284553 2.300826 1.424214 0.000000 6 H 2.155155 2.611641 2.711372 2.073641 1.097560 7 C 2.584236 3.678948 3.614469 2.378145 1.516334 8 H 2.892323 4.160826 4.407932 3.328211 2.147393 9 H 2.815425 3.930688 3.810613 2.633847 2.160311 10 H 3.511954 4.408212 4.055637 2.650880 2.156754 11 C 1.516334 2.378145 3.614469 3.678948 2.584236 12 H 2.156754 2.650880 4.055637 4.408212 3.511954 13 H 2.147393 3.328211 4.407932 4.160826 2.892323 14 H 2.160311 2.633847 3.810613 3.930688 2.815425 15 H 1.097560 2.073641 2.711372 2.611641 2.155155 6 7 8 9 10 6 H 0.000000 7 C 2.174149 0.000000 8 H 2.505206 1.092219 0.000000 9 H 3.080552 1.091239 1.778292 0.000000 10 H 2.514711 1.090685 1.764999 1.772373 0.000000 11 C 2.735666 3.379518 3.178775 3.765423 4.338782 12 H 3.732872 4.338782 4.165401 4.557971 5.341018 13 H 3.107460 3.178775 2.669755 3.522668 4.165401 14 H 2.521780 3.765423 3.522668 4.392156 4.557971 15 H 3.057201 2.735666 3.107460 2.521780 3.732872 11 12 13 14 15 11 C 0.000000 12 H 1.090685 0.000000 13 H 1.092219 1.764999 0.000000 14 H 1.091239 1.772373 1.778292 0.000000 15 H 2.174149 2.514711 2.505206 3.080552 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.763729 -0.319554 2 8 0 -0.528178 1.044480 0.972960 3 8 0 0.000000 -0.000000 1.850819 4 8 0 0.528178 -1.044480 0.972960 5 6 0 0.000000 -0.763729 -0.319554 6 1 0 -1.033721 -1.126073 -0.388583 7 6 0 0.894740 -1.433431 -1.344349 8 1 0 0.521212 -1.228917 -2.350129 9 1 0 1.919430 -1.067027 -1.263345 10 1 0 0.898799 -2.514712 -1.201487 11 6 0 -0.894740 1.433431 -1.344349 12 1 0 -0.898799 2.514712 -1.201487 13 1 0 -0.521212 1.228917 -2.350129 14 1 0 -1.919430 1.067027 -1.263345 15 1 0 1.033721 1.126073 -0.388583 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1935293 3.1835673 1.7109438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 336.7722858638 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.56D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001189 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.856424913 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130829 0.000135474 -0.000113219 2 8 -0.000182250 -0.000008895 -0.000033875 3 8 -0.000132882 -0.000054651 -0.000394771 4 8 0.000124912 -0.000014686 -0.000136466 5 6 -0.000160806 -0.000147803 0.000024163 6 1 0.000000214 0.000128672 -0.000082494 7 6 -0.000135808 0.000040249 0.000393398 8 1 0.000088884 -0.000000325 0.000089518 9 1 0.000010229 -0.000162966 -0.000072400 10 1 -0.000108821 0.000115677 0.000074506 11 6 0.000345806 0.000046118 0.000230471 12 1 0.000140857 -0.000102502 0.000020667 13 1 -0.000017909 0.000029515 0.000121334 14 1 -0.000064633 0.000140591 -0.000089224 15 1 -0.000038622 -0.000144468 -0.000031608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394771 RMS 0.000141068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482613 RMS 0.000123223 Search for a local minimum. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.52D-05 DEPred=-4.23D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.4270D+00 2.9088D-01 Trust test= 1.07D+00 RLast= 9.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00250 0.00389 0.00575 0.00814 0.03804 Eigenvalues --- 0.03957 0.04718 0.05003 0.05582 0.05598 Eigenvalues --- 0.05711 0.05718 0.07739 0.08861 0.12568 Eigenvalues --- 0.15698 0.15773 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16198 0.19129 0.25231 0.27241 Eigenvalues --- 0.28917 0.29562 0.30059 0.30901 0.32041 Eigenvalues --- 0.32084 0.32162 0.32198 0.32211 0.32234 Eigenvalues --- 0.32322 0.35047 0.36043 0.39558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.16821818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56280 -0.56305 0.00026 Iteration 1 RMS(Cart)= 0.00713170 RMS(Int)= 0.00004306 Iteration 2 RMS(Cart)= 0.00004437 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 ClnCor: largest displacement from symmetrization is 3.93D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69137 -0.00022 0.00248 -0.00281 -0.00033 2.69104 R2 2.88648 -0.00024 0.00127 -0.00146 -0.00018 2.88629 R3 2.86546 -0.00048 -0.00115 -0.00065 -0.00180 2.86366 R4 2.07409 -0.00013 0.00031 -0.00045 -0.00014 2.07394 R5 2.76478 -0.00012 0.00186 -0.00153 0.00033 2.76511 R6 2.76478 -0.00012 0.00186 -0.00153 0.00033 2.76511 R7 2.69137 -0.00022 0.00248 -0.00281 -0.00033 2.69104 R8 2.07409 -0.00013 0.00031 -0.00045 -0.00014 2.07394 R9 2.86546 -0.00048 -0.00115 -0.00065 -0.00180 2.86366 R10 2.06400 -0.00012 0.00022 -0.00039 -0.00017 2.06382 R11 2.06214 -0.00016 0.00049 -0.00075 -0.00025 2.06189 R12 2.06110 -0.00015 0.00040 -0.00064 -0.00024 2.06086 R13 2.06110 -0.00015 0.00040 -0.00064 -0.00024 2.06086 R14 2.06400 -0.00012 0.00022 -0.00039 -0.00017 2.06382 R15 2.06214 -0.00016 0.00049 -0.00075 -0.00025 2.06189 A1 1.76922 0.00009 0.00020 -0.00006 0.00013 1.76935 A2 1.88331 -0.00014 0.00159 -0.00224 -0.00066 1.88265 A3 1.91908 0.00004 -0.00250 0.00265 0.00014 1.91922 A4 2.02824 -0.00002 0.00188 -0.00162 0.00026 2.02850 A5 1.90724 0.00003 -0.00249 0.00244 -0.00005 1.90719 A6 1.94705 0.00001 0.00106 -0.00090 0.00016 1.94721 A7 1.84411 -0.00023 0.00170 -0.00253 -0.00083 1.84328 A8 1.85455 0.00023 -0.00151 0.00210 0.00059 1.85514 A9 1.84411 -0.00023 0.00170 -0.00253 -0.00083 1.84328 A10 1.76922 0.00009 0.00020 -0.00006 0.00013 1.76935 A11 1.90724 0.00003 -0.00249 0.00244 -0.00005 1.90719 A12 2.02824 -0.00002 0.00188 -0.00162 0.00026 2.02850 A13 1.91908 0.00004 -0.00250 0.00265 0.00014 1.91922 A14 1.88331 -0.00014 0.00159 -0.00224 -0.00066 1.88265 A15 1.94705 0.00001 0.00106 -0.00090 0.00016 1.94721 A16 1.91543 -0.00002 -0.00020 0.00019 -0.00001 1.91542 A17 1.93437 0.00012 0.00135 -0.00016 0.00119 1.93556 A18 1.92999 -0.00005 -0.00110 0.00028 -0.00082 1.92918 A19 1.90352 -0.00003 -0.00007 0.00007 -0.00000 1.90352 A20 1.88338 0.00003 0.00055 -0.00033 0.00022 1.88360 A21 1.89616 -0.00005 -0.00055 -0.00005 -0.00060 1.89556 A22 1.92999 -0.00005 -0.00110 0.00028 -0.00082 1.92918 A23 1.91543 -0.00002 -0.00020 0.00019 -0.00001 1.91542 A24 1.93437 0.00012 0.00135 -0.00016 0.00119 1.93556 A25 1.88338 0.00003 0.00055 -0.00033 0.00022 1.88360 A26 1.89616 -0.00005 -0.00055 -0.00005 -0.00060 1.89556 A27 1.90352 -0.00003 -0.00007 0.00007 -0.00000 1.90352 D1 0.62215 0.00001 -0.00161 0.00215 0.00054 0.62270 D2 2.76148 -0.00003 0.00133 -0.00073 0.00061 2.76209 D3 -1.39453 -0.00008 0.00212 -0.00164 0.00048 -1.39405 D4 -0.77587 -0.00016 0.00295 -0.00413 -0.00118 -0.77706 D5 1.24954 -0.00006 -0.00077 -0.00021 -0.00098 1.24856 D6 -2.81178 -0.00004 0.00003 -0.00062 -0.00059 -2.81237 D7 -2.81178 -0.00004 0.00003 -0.00062 -0.00059 -2.81237 D8 -0.78637 0.00006 -0.00369 0.00331 -0.00038 -0.78675 D9 1.43550 0.00009 -0.00289 0.00290 0.00000 1.43550 D10 1.24954 -0.00006 -0.00077 -0.00021 -0.00098 1.24856 D11 -3.00824 0.00004 -0.00449 0.00371 -0.00077 -3.00901 D12 -0.78637 0.00006 -0.00369 0.00331 -0.00038 -0.78675 D13 1.07506 -0.00005 -0.01384 0.00053 -0.01332 1.06174 D14 -3.13235 -0.00006 -0.01396 0.00041 -0.01356 3.13728 D15 -1.02883 -0.00003 -0.01331 0.00051 -0.01280 -1.04164 D16 3.04644 -0.00005 -0.01150 -0.00196 -0.01345 3.03298 D17 -1.16097 -0.00006 -0.01162 -0.00208 -0.01370 -1.17467 D18 0.94255 -0.00003 -0.01097 -0.00198 -0.01294 0.92960 D19 -1.03474 -0.00002 -0.01243 -0.00073 -0.01317 -1.04790 D20 1.04104 -0.00003 -0.01256 -0.00085 -0.01341 1.02764 D21 -3.13863 -0.00000 -0.01191 -0.00075 -0.01265 3.13191 D22 -0.25404 0.00000 0.00074 -0.00094 -0.00020 -0.25425 D23 -0.25404 0.00000 0.00074 -0.00094 -0.00020 -0.25425 D24 0.62215 0.00001 -0.00161 0.00215 0.00054 0.62270 D25 -1.39453 -0.00008 0.00212 -0.00164 0.00048 -1.39405 D26 2.76148 -0.00003 0.00133 -0.00073 0.00061 2.76209 D27 -1.16097 -0.00006 -0.01162 -0.00208 -0.01370 -1.17467 D28 0.94255 -0.00003 -0.01097 -0.00198 -0.01294 0.92960 D29 3.04644 -0.00005 -0.01150 -0.00196 -0.01345 3.03298 D30 -3.13235 -0.00006 -0.01396 0.00041 -0.01356 3.13728 D31 -1.02883 -0.00003 -0.01331 0.00051 -0.01280 -1.04164 D32 1.07506 -0.00005 -0.01384 0.00053 -0.01332 1.06174 D33 1.04104 -0.00003 -0.01256 -0.00085 -0.01341 1.02764 D34 -3.13863 -0.00000 -0.01191 -0.00075 -0.01265 3.13191 D35 -1.03474 -0.00002 -0.01243 -0.00073 -0.01317 -1.04790 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.025512 0.001800 NO RMS Displacement 0.007131 0.001200 NO Predicted change in Energy=-5.859797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006561 -0.019810 0.044133 2 8 0 0.004654 -0.242918 1.450584 3 8 0 1.380633 -0.006624 1.888650 4 8 0 2.201418 0.001334 0.677327 5 6 0 1.382168 -0.557925 -0.344409 6 1 0 1.378713 -1.652508 -0.264745 7 6 0 1.927775 -0.098443 -1.681410 8 1 0 1.322620 -0.514754 -2.489628 9 1 0 1.917205 0.990277 -1.752730 10 1 0 2.952617 -0.446069 -1.816215 11 6 0 -1.186855 -0.745720 -0.543401 12 1 0 -2.115371 -0.358477 -0.122427 13 1 0 -1.217508 -0.590900 -1.624065 14 1 0 -1.131200 -1.815897 -0.338141 15 1 0 -0.033397 1.056918 -0.164506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424038 0.000000 3 O 2.300106 1.463234 0.000000 4 O 2.284464 2.341657 1.463234 0.000000 5 C 1.527360 2.284464 2.300106 1.424038 0.000000 6 H 2.154973 2.611003 2.710360 2.073533 1.097484 7 C 2.583553 3.678133 3.612911 2.376653 1.515382 8 H 2.897745 4.163676 4.408047 3.326896 2.146480 9 H 2.810614 3.929357 3.813315 2.638932 2.160223 10 H 3.510248 4.404968 4.048491 2.642390 2.155235 11 C 1.515382 2.376653 3.612911 3.678133 2.583553 12 H 2.155235 2.642390 4.048491 4.404968 3.510248 13 H 2.146480 3.326896 4.408047 4.163676 2.897745 14 H 2.160223 2.638932 3.813315 3.929357 2.810614 15 H 1.097484 2.073533 2.710360 2.611003 2.154973 6 7 8 9 10 6 H 0.000000 7 C 2.173368 0.000000 8 H 2.499547 1.092128 0.000000 9 H 3.080322 1.091104 1.778108 0.000000 10 H 2.517882 1.090559 1.764963 1.771778 0.000000 11 C 2.735335 3.378602 3.184118 3.756508 4.341092 12 H 3.728726 4.341092 4.177062 4.553976 5.344259 13 H 3.116910 3.184118 2.684631 3.513275 4.177062 14 H 2.516296 3.756508 3.513275 4.378179 4.553976 15 H 3.056975 2.735335 3.116910 2.516296 3.728726 11 12 13 14 15 11 C 0.000000 12 H 1.090559 0.000000 13 H 1.092128 1.764963 0.000000 14 H 1.091104 1.771778 1.778108 0.000000 15 H 2.173368 2.517882 2.499547 3.080322 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763680 -0.319580 2 8 0 -0.528864 1.044577 0.972428 3 8 0 -0.000000 0.000000 1.850047 4 8 0 0.528864 -1.044577 0.972428 5 6 0 -0.000000 -0.763680 -0.319580 6 1 0 -1.033696 -1.125943 -0.388206 7 6 0 0.894068 -1.433311 -1.343601 8 1 0 0.512672 -1.240556 -2.348651 9 1 0 1.916243 -1.058359 -1.272333 10 1 0 0.908087 -2.513096 -1.191334 11 6 0 -0.894068 1.433311 -1.343601 12 1 0 -0.908087 2.513096 -1.191334 13 1 0 -0.512672 1.240556 -2.348651 14 1 0 -1.916243 1.058359 -1.272333 15 1 0 1.033696 1.125943 -0.388206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1965450 3.1838497 1.7118182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 336.8369157398 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.55D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000226 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.856431883 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299977 0.000136108 0.000010662 2 8 0.000134977 0.000045655 -0.000028732 3 8 -0.000047919 -0.000019708 -0.000142360 4 8 -0.000121291 -0.000040027 0.000069390 5 6 -0.000222412 -0.000104207 0.000219770 6 1 0.000023411 0.000079593 -0.000057121 7 6 -0.000024395 0.000054505 -0.000023691 8 1 0.000069209 0.000009635 0.000016351 9 1 0.000005101 -0.000062450 -0.000019501 10 1 -0.000031078 0.000032600 -0.000018916 11 6 0.000009916 -0.000060460 -0.000019325 12 1 0.000016298 -0.000038679 -0.000024996 13 1 -0.000044848 0.000000384 0.000056023 14 1 -0.000020812 0.000055988 -0.000027175 15 1 -0.000046133 -0.000088937 -0.000010381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299977 RMS 0.000086241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205528 RMS 0.000044241 Search for a local minimum. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.97D-06 DEPred=-5.86D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.4270D+00 1.6893D-01 Trust test= 1.19D+00 RLast= 5.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00389 0.00575 0.00793 0.03802 Eigenvalues --- 0.03953 0.04711 0.05005 0.05578 0.05582 Eigenvalues --- 0.05711 0.05720 0.07741 0.08895 0.12571 Eigenvalues --- 0.15677 0.15774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16098 0.16251 0.19125 0.25283 0.27406 Eigenvalues --- 0.29562 0.29569 0.30901 0.31987 0.32041 Eigenvalues --- 0.32162 0.32192 0.32198 0.32234 0.32288 Eigenvalues --- 0.32637 0.35068 0.36043 0.38177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.55854599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42733 -0.43865 -0.01416 0.02549 Iteration 1 RMS(Cart)= 0.00230445 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69104 -0.00006 -0.00012 0.00001 -0.00011 2.69094 R2 2.88629 -0.00021 -0.00043 -0.00025 -0.00068 2.88561 R3 2.86366 0.00006 -0.00083 0.00096 0.00014 2.86379 R4 2.07394 -0.00008 -0.00022 -0.00005 -0.00027 2.07367 R5 2.76511 -0.00014 -0.00008 -0.00034 -0.00042 2.76469 R6 2.76511 -0.00014 -0.00008 -0.00034 -0.00042 2.76469 R7 2.69104 -0.00006 -0.00012 0.00001 -0.00011 2.69094 R8 2.07394 -0.00008 -0.00022 -0.00005 -0.00027 2.07367 R9 2.86366 0.00006 -0.00083 0.00096 0.00014 2.86379 R10 2.06382 -0.00005 -0.00015 -0.00002 -0.00017 2.06365 R11 2.06189 -0.00006 -0.00025 0.00006 -0.00019 2.06170 R12 2.06086 -0.00004 -0.00023 0.00014 -0.00009 2.06076 R13 2.06086 -0.00004 -0.00023 0.00014 -0.00009 2.06076 R14 2.06382 -0.00005 -0.00015 -0.00002 -0.00017 2.06365 R15 2.06189 -0.00006 -0.00025 0.00006 -0.00019 2.06170 A1 1.76935 -0.00001 0.00031 -0.00014 0.00019 1.76954 A2 1.88265 0.00001 -0.00036 0.00010 -0.00027 1.88238 A3 1.91922 0.00000 0.00005 0.00004 0.00009 1.91932 A4 2.02850 -0.00002 -0.00021 0.00003 -0.00019 2.02831 A5 1.90719 0.00004 0.00026 0.00020 0.00046 1.90765 A6 1.94721 -0.00002 -0.00003 -0.00022 -0.00025 1.94696 A7 1.84328 0.00001 0.00001 0.00019 0.00020 1.84348 A8 1.85514 -0.00002 0.00014 -0.00019 -0.00004 1.85509 A9 1.84328 0.00001 0.00001 0.00019 0.00020 1.84348 A10 1.76935 -0.00001 0.00031 -0.00014 0.00019 1.76954 A11 1.90719 0.00004 0.00026 0.00020 0.00046 1.90765 A12 2.02850 -0.00002 -0.00021 0.00003 -0.00019 2.02831 A13 1.91922 0.00000 0.00005 0.00004 0.00009 1.91932 A14 1.88265 0.00001 -0.00036 0.00010 -0.00027 1.88238 A15 1.94721 -0.00002 -0.00003 -0.00022 -0.00025 1.94696 A16 1.91542 0.00004 0.00009 0.00023 0.00031 1.91573 A17 1.93556 0.00002 0.00038 -0.00004 0.00035 1.93591 A18 1.92918 0.00003 -0.00028 0.00034 0.00006 1.92923 A19 1.90352 -0.00002 -0.00001 -0.00006 -0.00007 1.90345 A20 1.88360 -0.00004 0.00007 -0.00042 -0.00035 1.88326 A21 1.89556 -0.00003 -0.00026 -0.00007 -0.00033 1.89523 A22 1.92918 0.00003 -0.00028 0.00034 0.00006 1.92923 A23 1.91542 0.00004 0.00009 0.00023 0.00031 1.91573 A24 1.93556 0.00002 0.00038 -0.00004 0.00035 1.93591 A25 1.88360 -0.00004 0.00007 -0.00042 -0.00035 1.88326 A26 1.89556 -0.00003 -0.00026 -0.00007 -0.00033 1.89523 A27 1.90352 -0.00002 -0.00001 -0.00006 -0.00007 1.90345 D1 0.62270 0.00002 -0.00070 0.00012 -0.00058 0.62212 D2 2.76209 -0.00001 -0.00095 0.00012 -0.00082 2.76127 D3 -1.39405 -0.00002 -0.00118 -0.00006 -0.00123 -1.39528 D4 -0.77706 -0.00000 0.00080 0.00003 0.00084 -0.77622 D5 1.24856 0.00001 0.00113 0.00009 0.00122 1.24978 D6 -2.81237 0.00000 0.00114 -0.00001 0.00113 -2.81124 D7 -2.81237 0.00000 0.00114 -0.00001 0.00113 -2.81124 D8 -0.78675 0.00002 0.00147 0.00004 0.00151 -0.78524 D9 1.43550 0.00001 0.00148 -0.00005 0.00142 1.43692 D10 1.24856 0.00001 0.00113 0.00009 0.00122 1.24978 D11 -3.00901 0.00003 0.00145 0.00014 0.00159 -3.00741 D12 -0.78675 0.00002 0.00147 0.00004 0.00151 -0.78524 D13 1.06174 -0.00000 -0.00488 0.00010 -0.00478 1.05696 D14 3.13728 -0.00001 -0.00491 -0.00007 -0.00498 3.13230 D15 -1.04164 -0.00000 -0.00461 -0.00002 -0.00464 -1.04628 D16 3.03298 -0.00002 -0.00485 0.00001 -0.00484 3.02814 D17 -1.17467 -0.00003 -0.00488 -0.00016 -0.00504 -1.17970 D18 0.92960 -0.00002 -0.00458 -0.00011 -0.00469 0.92491 D19 -1.04790 0.00000 -0.00469 0.00012 -0.00457 -1.05247 D20 1.02764 -0.00001 -0.00472 -0.00005 -0.00477 1.02287 D21 3.13191 0.00000 -0.00443 -0.00000 -0.00443 3.12748 D22 -0.25425 0.00000 0.00032 -0.00004 0.00028 -0.25397 D23 -0.25425 0.00000 0.00032 -0.00004 0.00028 -0.25397 D24 0.62270 0.00002 -0.00070 0.00012 -0.00058 0.62212 D25 -1.39405 -0.00002 -0.00118 -0.00006 -0.00123 -1.39528 D26 2.76209 -0.00001 -0.00095 0.00012 -0.00082 2.76127 D27 -1.17467 -0.00003 -0.00488 -0.00016 -0.00504 -1.17970 D28 0.92960 -0.00002 -0.00458 -0.00011 -0.00469 0.92491 D29 3.03298 -0.00002 -0.00485 0.00001 -0.00484 3.02814 D30 3.13728 -0.00001 -0.00491 -0.00007 -0.00498 3.13230 D31 -1.04164 -0.00000 -0.00461 -0.00002 -0.00464 -1.04628 D32 1.06174 -0.00000 -0.00488 0.00010 -0.00478 1.05696 D33 1.02764 -0.00001 -0.00472 -0.00005 -0.00477 1.02287 D34 3.13191 0.00000 -0.00443 -0.00000 -0.00443 3.12748 D35 -1.04790 0.00000 -0.00469 0.00012 -0.00457 -1.05247 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006717 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-7.775616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006856 -0.019293 0.043755 2 8 0 0.004599 -0.241375 1.450310 3 8 0 1.380575 -0.006648 1.888478 4 8 0 2.201425 -0.000228 0.677462 5 6 0 1.381750 -0.558494 -0.344397 6 1 0 1.377646 -1.652978 -0.265384 7 6 0 1.928082 -0.098876 -1.681138 8 1 0 1.326064 -0.518233 -2.489998 9 1 0 1.914253 0.989594 -1.754167 10 1 0 2.954269 -0.443179 -1.813822 11 6 0 -1.186974 -0.745209 -0.543115 12 1 0 -2.115032 -0.360548 -0.118905 13 1 0 -1.220770 -0.587346 -1.623152 14 1 0 -1.129749 -1.815832 -0.341164 15 1 0 -0.032962 1.057128 -0.165744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423982 0.000000 3 O 2.300058 1.463010 0.000000 4 O 2.284312 2.341259 1.463010 0.000000 5 C 1.527001 2.284312 2.300058 1.423982 0.000000 6 H 2.154892 2.611798 2.711003 2.073440 1.097341 7 C 2.583156 3.677779 3.612538 2.376434 1.515455 8 H 2.899854 4.165207 4.408600 3.326769 2.146701 9 H 2.808654 3.928198 3.813945 2.641029 2.160460 10 H 3.509631 4.404070 4.046492 2.639976 2.155301 11 C 1.515455 2.376434 3.612538 3.677779 2.583156 12 H 2.155301 2.639976 4.046492 4.404070 3.509631 13 H 2.146701 3.326769 4.408600 4.165207 2.899854 14 H 2.160460 2.641029 3.813945 3.928198 2.808654 15 H 1.097341 2.073440 2.711003 2.611798 2.154892 6 7 8 9 10 6 H 0.000000 7 C 2.173148 0.000000 8 H 2.497843 1.092035 0.000000 9 H 3.080197 1.091006 1.777908 0.000000 10 H 2.519328 1.090509 1.764625 1.771449 0.000000 11 C 2.734677 3.378819 3.187042 3.754171 4.342328 12 H 3.727014 4.342328 4.181877 4.553252 5.345782 13 H 3.119434 3.187042 2.691201 3.511734 4.181877 14 H 2.513821 3.754171 3.511734 4.374123 4.553252 15 H 3.056864 2.734677 3.119434 2.513821 3.727014 11 12 13 14 15 11 C 0.000000 12 H 1.090509 0.000000 13 H 1.092035 1.764625 0.000000 14 H 1.091006 1.771449 1.777908 0.000000 15 H 2.173148 2.519328 2.497843 3.080197 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763500 -0.319752 2 8 0 -0.528283 1.044649 0.972377 3 8 0 -0.000000 0.000000 1.849888 4 8 0 0.528283 -1.044649 0.972377 5 6 0 -0.000000 -0.763500 -0.319752 6 1 0 -1.033338 -1.126196 -0.389182 7 6 0 0.894924 -1.432905 -1.343281 8 1 0 0.511626 -1.244540 -2.348339 9 1 0 1.915964 -1.054666 -1.274683 10 1 0 0.912863 -2.512176 -1.188163 11 6 0 -0.894924 1.432905 -1.343281 12 1 0 -0.912863 2.512176 -1.188163 13 1 0 -0.511626 1.244540 -2.348339 14 1 0 -1.915964 1.054666 -1.274683 15 1 0 1.033338 1.126196 -0.389182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1971387 3.1839485 1.7120844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 336.8593728316 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.55D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000224 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.856432776 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086483 0.000032853 0.000020326 2 8 0.000039274 -0.000002491 0.000012548 3 8 -0.000019065 -0.000007841 -0.000056639 4 8 -0.000024161 0.000008707 0.000032351 5 6 -0.000054391 -0.000019654 0.000075014 6 1 0.000004746 -0.000001328 -0.000020365 7 6 0.000008029 0.000020921 -0.000037953 8 1 -0.000000451 -0.000009457 -0.000004734 9 1 -0.000002532 0.000004448 0.000007062 10 1 0.000004602 -0.000007384 0.000002811 11 6 -0.000027262 -0.000028831 -0.000019186 12 1 -0.000002618 0.000008200 0.000003083 13 1 -0.000003231 0.000007943 -0.000006207 14 1 0.000006590 -0.000002780 0.000004992 15 1 -0.000016012 -0.000003305 -0.000013104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086483 RMS 0.000025947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043494 RMS 0.000011407 Search for a local minimum. Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.93D-07 DEPred=-7.78D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.07D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00389 0.00575 0.00773 0.03803 Eigenvalues --- 0.03974 0.04651 0.05006 0.05567 0.05575 Eigenvalues --- 0.05702 0.05717 0.07739 0.08634 0.12532 Eigenvalues --- 0.15775 0.15782 0.16000 0.16000 0.16000 Eigenvalues --- 0.16163 0.16286 0.19120 0.25222 0.27169 Eigenvalues --- 0.29035 0.29562 0.30901 0.31016 0.32041 Eigenvalues --- 0.32058 0.32162 0.32198 0.32214 0.32234 Eigenvalues --- 0.32335 0.35991 0.36043 0.38563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.65358634D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15761 -0.16308 -0.00948 0.01555 -0.00061 Iteration 1 RMS(Cart)= 0.00017929 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.85D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69094 -0.00000 -0.00008 0.00008 -0.00000 2.69093 R2 2.88561 -0.00004 -0.00013 -0.00004 -0.00017 2.88544 R3 2.86379 0.00003 0.00006 0.00006 0.00013 2.86392 R4 2.07367 -0.00000 -0.00005 0.00003 -0.00001 2.07366 R5 2.76469 -0.00004 -0.00011 -0.00004 -0.00015 2.76454 R6 2.76469 -0.00004 -0.00011 -0.00004 -0.00015 2.76454 R7 2.69094 -0.00000 -0.00008 0.00008 -0.00000 2.69093 R8 2.07367 -0.00000 -0.00005 0.00003 -0.00001 2.07366 R9 2.86379 0.00003 0.00006 0.00006 0.00013 2.86392 R10 2.06365 0.00001 -0.00003 0.00005 0.00002 2.06366 R11 2.06170 0.00000 -0.00004 0.00004 0.00000 2.06171 R12 2.06076 0.00001 -0.00002 0.00004 0.00002 2.06078 R13 2.06076 0.00001 -0.00002 0.00004 0.00002 2.06078 R14 2.06365 0.00001 -0.00003 0.00005 0.00002 2.06366 R15 2.06170 0.00000 -0.00004 0.00004 0.00000 2.06171 A1 1.76954 -0.00000 0.00002 -0.00002 -0.00000 1.76954 A2 1.88238 0.00000 -0.00008 0.00003 -0.00005 1.88233 A3 1.91932 0.00001 0.00008 0.00005 0.00013 1.91945 A4 2.02831 -0.00000 -0.00007 0.00002 -0.00006 2.02825 A5 1.90765 0.00001 0.00013 0.00001 0.00014 1.90779 A6 1.94696 -0.00001 -0.00007 -0.00007 -0.00014 1.94683 A7 1.84348 -0.00001 -0.00002 0.00002 0.00000 1.84348 A8 1.85509 0.00001 0.00003 -0.00001 0.00002 1.85512 A9 1.84348 -0.00001 -0.00002 0.00002 0.00000 1.84348 A10 1.76954 -0.00000 0.00002 -0.00002 -0.00000 1.76954 A11 1.90765 0.00001 0.00013 0.00001 0.00014 1.90779 A12 2.02831 -0.00000 -0.00007 0.00002 -0.00006 2.02825 A13 1.91932 0.00001 0.00008 0.00005 0.00013 1.91945 A14 1.88238 0.00000 -0.00008 0.00003 -0.00005 1.88233 A15 1.94696 -0.00001 -0.00007 -0.00007 -0.00014 1.94683 A16 1.91573 0.00000 0.00005 -0.00004 0.00001 1.91575 A17 1.93591 -0.00001 0.00001 -0.00004 -0.00003 1.93588 A18 1.92923 -0.00001 0.00004 -0.00011 -0.00007 1.92916 A19 1.90345 0.00001 -0.00001 0.00009 0.00008 1.90353 A20 1.88326 0.00000 -0.00007 0.00004 -0.00003 1.88322 A21 1.89523 0.00001 -0.00003 0.00007 0.00004 1.89528 A22 1.92923 -0.00001 0.00004 -0.00011 -0.00007 1.92916 A23 1.91573 0.00000 0.00005 -0.00004 0.00001 1.91575 A24 1.93591 -0.00001 0.00001 -0.00004 -0.00003 1.93588 A25 1.88326 0.00000 -0.00007 0.00004 -0.00003 1.88322 A26 1.89523 0.00001 -0.00003 0.00007 0.00004 1.89528 A27 1.90345 0.00001 -0.00001 0.00009 0.00008 1.90353 D1 0.62212 0.00001 -0.00003 0.00003 -0.00000 0.62211 D2 2.76127 0.00000 -0.00014 0.00005 -0.00009 2.76118 D3 -1.39528 -0.00001 -0.00022 0.00001 -0.00021 -1.39550 D4 -0.77622 -0.00001 0.00003 0.00000 0.00003 -0.77619 D5 1.24978 0.00000 0.00018 0.00005 0.00023 1.25001 D6 -2.81124 -0.00000 0.00015 -0.00003 0.00012 -2.81112 D7 -2.81124 -0.00000 0.00015 -0.00003 0.00012 -2.81112 D8 -0.78524 0.00001 0.00030 0.00002 0.00032 -0.78492 D9 1.43692 -0.00000 0.00027 -0.00006 0.00021 1.43713 D10 1.24978 0.00000 0.00018 0.00005 0.00023 1.25001 D11 -3.00741 0.00001 0.00033 0.00010 0.00043 -3.00698 D12 -0.78524 0.00001 0.00030 0.00002 0.00032 -0.78492 D13 1.05696 0.00000 -0.00033 0.00002 -0.00030 1.05665 D14 3.13230 -0.00000 -0.00035 -0.00002 -0.00038 3.13192 D15 -1.04628 0.00000 -0.00032 0.00003 -0.00029 -1.04656 D16 3.02814 -0.00000 -0.00040 0.00003 -0.00037 3.02777 D17 -1.17970 -0.00001 -0.00043 -0.00002 -0.00045 -1.18015 D18 0.92491 -0.00000 -0.00040 0.00004 -0.00036 0.92455 D19 -1.05247 0.00000 -0.00033 -0.00001 -0.00035 -1.05282 D20 1.02287 -0.00000 -0.00036 -0.00006 -0.00042 1.02244 D21 3.12748 0.00000 -0.00033 -0.00000 -0.00033 3.12714 D22 -0.25397 -0.00000 0.00002 -0.00000 0.00001 -0.25396 D23 -0.25397 -0.00000 0.00002 -0.00000 0.00001 -0.25396 D24 0.62212 0.00001 -0.00003 0.00003 -0.00000 0.62211 D25 -1.39528 -0.00001 -0.00022 0.00001 -0.00021 -1.39550 D26 2.76127 0.00000 -0.00014 0.00005 -0.00009 2.76118 D27 -1.17970 -0.00001 -0.00043 -0.00002 -0.00045 -1.18015 D28 0.92491 -0.00000 -0.00040 0.00004 -0.00036 0.92455 D29 3.02814 -0.00000 -0.00040 0.00003 -0.00037 3.02777 D30 3.13230 -0.00000 -0.00035 -0.00002 -0.00038 3.13192 D31 -1.04628 0.00000 -0.00032 0.00003 -0.00029 -1.04656 D32 1.05696 0.00000 -0.00033 0.00002 -0.00030 1.05665 D33 1.02287 -0.00000 -0.00036 -0.00006 -0.00042 1.02244 D34 3.12748 0.00000 -0.00033 -0.00000 -0.00033 3.12714 D35 -1.05247 0.00000 -0.00033 -0.00001 -0.00035 -1.05282 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.821855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 -DE/DX = 0.0 ! ! R2 R(1,5) 1.527 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5155 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.463 -DE/DX = 0.0 ! ! R6 R(3,4) 1.463 -DE/DX = 0.0 ! ! R7 R(4,5) 1.424 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5155 -DE/DX = 0.0 ! ! R10 R(7,8) 1.092 -DE/DX = 0.0 ! ! R11 R(7,9) 1.091 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R14 R(11,13) 1.092 -DE/DX = 0.0 ! ! R15 R(11,14) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.3872 -DE/DX = 0.0 ! ! A2 A(2,1,11) 107.8522 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9687 -DE/DX = 0.0 ! ! A4 A(5,1,11) 116.2136 -DE/DX = 0.0 ! ! A5 A(5,1,15) 109.3005 -DE/DX = 0.0 ! ! A6 A(11,1,15) 111.5528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.6238 -DE/DX = 0.0 ! ! A8 A(2,3,4) 106.2891 -DE/DX = 0.0 ! ! A9 A(3,4,5) 105.6238 -DE/DX = 0.0 ! ! A10 A(1,5,4) 101.3872 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.3005 -DE/DX = 0.0 ! ! A12 A(1,5,7) 116.2136 -DE/DX = 0.0 ! ! A13 A(4,5,6) 109.9687 -DE/DX = 0.0 ! ! A14 A(4,5,7) 107.8522 -DE/DX = 0.0 ! ! A15 A(6,5,7) 111.5528 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7634 -DE/DX = 0.0 ! ! A17 A(5,7,9) 110.9195 -DE/DX = 0.0 ! ! A18 A(5,7,10) 110.5369 -DE/DX = 0.0 ! ! A19 A(8,7,9) 109.0597 -DE/DX = 0.0 ! ! A20 A(8,7,10) 107.9026 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.589 -DE/DX = 0.0 ! ! A22 A(1,11,12) 110.5369 -DE/DX = 0.0 ! ! A23 A(1,11,13) 109.7634 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.9195 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.9026 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.589 -DE/DX = 0.0 ! ! A27 A(13,11,14) 109.0597 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 35.6447 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 158.2091 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -79.9439 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -44.4741 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 71.6069 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -161.0722 -DE/DX = 0.0 ! ! D7 D(11,1,5,4) -161.0722 -DE/DX = 0.0 ! ! D8 D(11,1,5,6) -44.9912 -DE/DX = 0.0 ! ! D9 D(11,1,5,7) 82.3297 -DE/DX = 0.0 ! ! D10 D(15,1,5,4) 71.6069 -DE/DX = 0.0 ! ! D11 D(15,1,5,6) -172.3122 -DE/DX = 0.0 ! ! D12 D(15,1,5,7) -44.9912 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 60.5591 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) 179.4674 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -59.9472 -DE/DX = 0.0 ! ! D16 D(5,1,11,12) 173.4997 -DE/DX = 0.0 ! ! D17 D(5,1,11,13) -67.592 -DE/DX = 0.0 ! ! D18 D(5,1,11,14) 52.9935 -DE/DX = 0.0 ! ! D19 D(15,1,11,12) -60.3023 -DE/DX = 0.0 ! ! D20 D(15,1,11,13) 58.6059 -DE/DX = 0.0 ! ! D21 D(15,1,11,14) 179.1914 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -14.5514 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -14.5514 -DE/DX = 0.0 ! ! D24 D(3,4,5,1) 35.6447 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -79.9439 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 158.2091 -DE/DX = 0.0 ! ! D27 D(1,5,7,8) -67.592 -DE/DX = 0.0 ! ! D28 D(1,5,7,9) 52.9935 -DE/DX = 0.0 ! ! D29 D(1,5,7,10) 173.4997 -DE/DX = 0.0 ! ! D30 D(4,5,7,8) 179.4674 -DE/DX = 0.0 ! ! D31 D(4,5,7,9) -59.9472 -DE/DX = 0.0 ! ! D32 D(4,5,7,10) 60.5591 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) 58.6059 -DE/DX = 0.0 ! ! D34 D(6,5,7,9) 179.1914 -DE/DX = 0.0 ! ! D35 D(6,5,7,10) -60.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006856 -0.019293 0.043755 2 8 0 0.004599 -0.241375 1.450310 3 8 0 1.380575 -0.006648 1.888478 4 8 0 2.201425 -0.000228 0.677462 5 6 0 1.381750 -0.558494 -0.344397 6 1 0 1.377646 -1.652978 -0.265384 7 6 0 1.928082 -0.098876 -1.681138 8 1 0 1.326064 -0.518233 -2.489998 9 1 0 1.914253 0.989594 -1.754167 10 1 0 2.954269 -0.443179 -1.813822 11 6 0 -1.186974 -0.745209 -0.543115 12 1 0 -2.115032 -0.360548 -0.118905 13 1 0 -1.220770 -0.587346 -1.623152 14 1 0 -1.129749 -1.815832 -0.341164 15 1 0 -0.032962 1.057128 -0.165744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423982 0.000000 3 O 2.300058 1.463010 0.000000 4 O 2.284312 2.341259 1.463010 0.000000 5 C 1.527001 2.284312 2.300058 1.423982 0.000000 6 H 2.154892 2.611798 2.711003 2.073440 1.097341 7 C 2.583156 3.677779 3.612538 2.376434 1.515455 8 H 2.899854 4.165207 4.408600 3.326769 2.146701 9 H 2.808654 3.928198 3.813945 2.641029 2.160460 10 H 3.509631 4.404070 4.046492 2.639976 2.155301 11 C 1.515455 2.376434 3.612538 3.677779 2.583156 12 H 2.155301 2.639976 4.046492 4.404070 3.509631 13 H 2.146701 3.326769 4.408600 4.165207 2.899854 14 H 2.160460 2.641029 3.813945 3.928198 2.808654 15 H 1.097341 2.073440 2.711003 2.611798 2.154892 6 7 8 9 10 6 H 0.000000 7 C 2.173148 0.000000 8 H 2.497843 1.092035 0.000000 9 H 3.080197 1.091006 1.777908 0.000000 10 H 2.519328 1.090509 1.764625 1.771449 0.000000 11 C 2.734677 3.378819 3.187042 3.754171 4.342328 12 H 3.727014 4.342328 4.181877 4.553252 5.345782 13 H 3.119434 3.187042 2.691201 3.511734 4.181877 14 H 2.513821 3.754171 3.511734 4.374123 4.553252 15 H 3.056864 2.734677 3.119434 2.513821 3.727014 11 12 13 14 15 11 C 0.000000 12 H 1.090509 0.000000 13 H 1.092035 1.764625 0.000000 14 H 1.091006 1.771449 1.777908 0.000000 15 H 2.173148 2.519328 2.497843 3.080197 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763500 -0.319752 2 8 0 -0.528283 1.044649 0.972377 3 8 0 -0.000000 0.000000 1.849888 4 8 0 0.528283 -1.044649 0.972377 5 6 0 -0.000000 -0.763500 -0.319752 6 1 0 -1.033338 -1.126196 -0.389182 7 6 0 0.894924 -1.432905 -1.343281 8 1 0 0.511626 -1.244540 -2.348339 9 1 0 1.915964 -1.054666 -1.274683 10 1 0 0.912863 -2.512176 -1.188163 11 6 0 -0.894924 1.432905 -1.343281 12 1 0 -0.912863 2.512176 -1.188163 13 1 0 -0.511626 1.244540 -2.348339 14 1 0 -1.915964 1.054666 -1.274683 15 1 0 1.033338 1.126196 -0.389182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1971387 3.1839485 1.7120844 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23242 -19.19534 -19.19534 -10.24838 -10.24815 Alpha occ. eigenvalues -- -10.18834 -10.18833 -1.17742 -1.02994 -0.90902 Alpha occ. eigenvalues -- -0.76696 -0.75743 -0.65810 -0.62169 -0.55841 Alpha occ. eigenvalues -- -0.50810 -0.47152 -0.46035 -0.45919 -0.43094 Alpha occ. eigenvalues -- -0.41397 -0.40176 -0.39446 -0.38882 -0.38301 Alpha occ. eigenvalues -- -0.36946 -0.30280 -0.24447 Alpha virt. eigenvalues -- -0.02318 0.00159 0.00302 0.01681 0.02332 Alpha virt. eigenvalues -- 0.03393 0.04691 0.06021 0.06052 0.06216 Alpha virt. eigenvalues -- 0.06555 0.08301 0.08959 0.09082 0.11885 Alpha virt. eigenvalues -- 0.11932 0.13120 0.14749 0.15225 0.16675 Alpha virt. eigenvalues -- 0.17211 0.17936 0.19868 0.20376 0.20427 Alpha virt. eigenvalues -- 0.21143 0.22290 0.22898 0.23705 0.24222 Alpha virt. eigenvalues -- 0.25776 0.25997 0.27834 0.28009 0.29000 Alpha virt. eigenvalues -- 0.31075 0.31872 0.32287 0.34346 0.35888 Alpha virt. eigenvalues -- 0.36412 0.37938 0.40406 0.41400 0.42255 Alpha virt. eigenvalues -- 0.43012 0.46370 0.48561 0.50180 0.51718 Alpha virt. eigenvalues -- 0.53505 0.54857 0.55878 0.57092 0.57835 Alpha virt. eigenvalues -- 0.59158 0.62314 0.63992 0.64950 0.66378 Alpha virt. eigenvalues -- 0.68930 0.69974 0.71124 0.73890 0.75139 Alpha virt. eigenvalues -- 0.79218 0.81433 0.86332 0.88827 0.92111 Alpha virt. eigenvalues -- 0.96108 0.96422 0.98222 0.99935 1.01375 Alpha virt. eigenvalues -- 1.03185 1.04721 1.08058 1.09160 1.10291 Alpha virt. eigenvalues -- 1.11229 1.11843 1.14738 1.16657 1.17997 Alpha virt. eigenvalues -- 1.20480 1.20975 1.24085 1.24467 1.27165 Alpha virt. eigenvalues -- 1.30014 1.30382 1.32435 1.38196 1.44447 Alpha virt. eigenvalues -- 1.44556 1.45574 1.45975 1.50906 1.53543 Alpha virt. eigenvalues -- 1.56688 1.59222 1.61286 1.65586 1.68100 Alpha virt. eigenvalues -- 1.71025 1.79280 1.79339 1.81950 1.83519 Alpha virt. eigenvalues -- 1.83932 1.89193 1.89386 1.96198 1.97771 Alpha virt. eigenvalues -- 2.03980 2.10434 2.13026 2.13121 2.18737 Alpha virt. eigenvalues -- 2.19141 2.21383 2.21744 2.23247 2.27707 Alpha virt. eigenvalues -- 2.31447 2.33313 2.33495 2.37073 2.37238 Alpha virt. eigenvalues -- 2.40716 2.41171 2.45939 2.46880 2.52146 Alpha virt. eigenvalues -- 2.53878 2.63851 2.67063 2.68465 2.69133 Alpha virt. eigenvalues -- 2.69567 2.70419 2.78836 2.81193 2.82195 Alpha virt. eigenvalues -- 2.90341 3.03613 3.14045 3.20849 3.24380 Alpha virt. eigenvalues -- 3.24650 3.30250 3.31451 3.34771 3.37111 Alpha virt. eigenvalues -- 3.40278 3.43188 3.44048 3.49664 3.53869 Alpha virt. eigenvalues -- 3.57884 3.58236 3.60296 3.64302 3.66404 Alpha virt. eigenvalues -- 3.67742 3.78464 3.79287 3.85357 3.99967 Alpha virt. eigenvalues -- 4.02917 4.21033 4.21663 4.22970 4.24642 Alpha virt. eigenvalues -- 4.32039 4.46100 4.54642 4.84813 4.94401 Alpha virt. eigenvalues -- 4.96715 5.04957 5.06247 5.39018 5.50241 Alpha virt. eigenvalues -- 5.52185 5.77708 6.72927 6.78743 6.90053 Alpha virt. eigenvalues -- 6.92790 6.93799 6.96964 7.01753 7.01938 Alpha virt. eigenvalues -- 7.08261 7.08533 7.13954 7.33417 7.35280 Alpha virt. eigenvalues -- 7.47830 7.53183 23.86205 23.91461 23.99209 Alpha virt. eigenvalues -- 24.01880 49.85539 49.92484 49.96970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.540006 0.334164 -0.033624 -0.107421 -0.327438 -0.062280 2 O 0.334164 8.044525 0.087934 -0.034704 -0.107421 -0.004428 3 O -0.033624 0.087934 7.824605 0.087934 -0.033624 0.008001 4 O -0.107421 -0.034704 0.087934 8.044525 0.334164 -0.045818 5 C -0.327438 -0.107421 -0.033624 0.334164 5.540006 0.458376 6 H -0.062280 -0.004428 0.008001 -0.045818 0.458376 0.604634 7 C -0.049392 0.007183 0.016610 -0.077225 0.151999 -0.053178 8 H -0.007589 -0.000512 -0.000275 0.007511 -0.034121 -0.003968 9 H -0.003628 -0.000377 0.000652 -0.003100 -0.030187 0.006516 10 H 0.022285 -0.000024 -0.001115 -0.003169 -0.038001 -0.006981 11 C 0.151999 -0.077225 0.016610 0.007183 -0.049392 0.001860 12 H -0.038001 -0.003169 -0.001115 -0.000024 0.022285 -0.000561 13 H -0.034121 0.007511 -0.000275 -0.000512 -0.007589 0.000046 14 H -0.030187 -0.003100 0.000652 -0.000377 -0.003628 0.004027 15 H 0.458376 -0.045818 0.008001 -0.004428 -0.062280 0.006905 7 8 9 10 11 12 1 C -0.049392 -0.007589 -0.003628 0.022285 0.151999 -0.038001 2 O 0.007183 -0.000512 -0.000377 -0.000024 -0.077225 -0.003169 3 O 0.016610 -0.000275 0.000652 -0.001115 0.016610 -0.001115 4 O -0.077225 0.007511 -0.003100 -0.003169 0.007183 -0.000024 5 C 0.151999 -0.034121 -0.030187 -0.038001 -0.049392 0.022285 6 H -0.053178 -0.003968 0.006516 -0.006981 0.001860 -0.000561 7 C 5.302037 0.407174 0.409428 0.400796 -0.023642 -0.001386 8 H 0.407174 0.555758 -0.029250 -0.025693 -0.000567 -0.000015 9 H 0.409428 -0.029250 0.537120 -0.025153 -0.003927 -0.000057 10 H 0.400796 -0.025693 -0.025153 0.538054 -0.001386 0.000014 11 C -0.023642 -0.000567 -0.003927 -0.001386 5.302037 0.400796 12 H -0.001386 -0.000015 -0.000057 0.000014 0.400796 0.538054 13 H -0.000567 0.001199 0.000029 -0.000015 0.407174 -0.025693 14 H -0.003927 0.000029 0.000082 -0.000057 0.409428 -0.025153 15 H 0.001860 0.000046 0.004027 -0.000561 -0.053178 -0.006981 13 14 15 1 C -0.034121 -0.030187 0.458376 2 O 0.007511 -0.003100 -0.045818 3 O -0.000275 0.000652 0.008001 4 O -0.000512 -0.000377 -0.004428 5 C -0.007589 -0.003628 -0.062280 6 H 0.000046 0.004027 0.006905 7 C -0.000567 -0.003927 0.001860 8 H 0.001199 0.000029 0.000046 9 H 0.000029 0.000082 0.004027 10 H -0.000015 -0.000057 -0.000561 11 C 0.407174 0.409428 -0.053178 12 H -0.025693 -0.025153 -0.006981 13 H 0.555758 -0.029250 -0.003968 14 H -0.029250 0.537120 0.006516 15 H -0.003968 0.006516 0.604634 Mulliken charges: 1 1 C 0.186848 2 O -0.204539 3 O 0.019028 4 O -0.204539 5 C 0.186848 6 H 0.086848 7 C -0.487771 8 H 0.130272 9 H 0.137824 10 H 0.141004 11 C -0.487771 12 H 0.141004 13 H 0.130272 14 H 0.137824 15 H 0.086848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273696 2 O -0.204539 3 O 0.019028 4 O -0.204539 5 C 0.273696 7 C -0.078671 11 C -0.078671 Electronic spatial extent (au): = 731.9938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.0244 Tot= 4.0244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4198 YY= -41.6469 ZZ= -44.9953 XY= 0.6543 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6009 YY= 1.3738 ZZ= -1.9746 XY= 0.6543 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.6820 XYY= 0.0000 XXY= -0.0000 XXZ= 1.7615 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4021 XYZ= 2.2661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.7016 YYYY= -351.3161 ZZZZ= -410.1995 XXXY= 76.9123 XXXZ= -0.0000 YYYX= 71.3202 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -88.6138 XXZZ= -99.2916 YYZZ= -133.3211 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 25.0862 N-N= 3.368593728316D+02 E-N=-1.571169979951D+03 KE= 3.814438694810D+02 Symmetry A KE= 2.216290053674D+02 Symmetry B KE= 1.598148641136D+02 B after Tr= 0.027801 0.045118 0.027355 Rot= 0.999885 0.004798 0.001973 0.014253 Ang= 1.74 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 C,5,B6,1,A5,2,D4,0 H,7,B7,5,A6,1,D5,0 H,7,B8,5,A7,1,D6,0 H,7,B9,5,A8,1,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.42398163 B2=1.46301013 B3=1.46301013 B4=1.52700075 B5=1.09734061 B6=1.51545452 B7=1.09203533 B8=1.09100559 B9=1.09050878 B10=1.51545452 B11=1.09050878 B12=1.09203533 B13=1.09100559 B14=1.09734061 A1=105.6237745 A2=106.28910772 A3=101.38718206 A4=109.30046991 A5=116.21357955 A6=109.7633623 A7=110.91953431 A8=110.53692526 A9=107.85221507 A10=110.53692526 A11=109.7633623 A12=110.91953431 A13=109.9687052 D1=-14.55137952 D2=35.64467998 D3=71.60686644 D4=-161.07218379 D5=-67.59198056 D6=52.9934547 D7=173.49974343 D8=158.20906999 D9=60.55911375 D10=179.46738976 D11=-59.94717498 D12=-79.94388931 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8O3\ESSELMAN\08-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8O3 trans-2-butene molozon ide\\0,1\C,0.0068562887,-0.0192926768,0.0437545431\O,0.0045987432,-0.2 413753817,1.4503098575\O,1.3805746816,-0.0066476289,1.888478478\O,2.20 1425388,-0.0002282843,0.6774617354\C,1.3817497512,-0.5584935521,-0.344 3970699\H,1.3776462125,-1.6529781391,-0.265384042\C,1.9280821759,-0.09 8876312,-1.6811376094\H,1.3260642204,-0.5182326392,-2.4899984195\H,1.9 142530565,0.9895944692,-1.7541671967\H,2.9542693236,-0.4431789278,-1.8 138216048\C,-1.1869744113,-0.7452089283,-0.5431153327\H,-2.1150320875, -0.3605482416,-0.1189048876\H,-1.2207700183,-0.5873459976,-1.623151586 8\H,-1.1297493287,-1.8158320911,-0.3411635072\H,-0.0329624316,1.057127 8403,-0.1657442608\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.8564328 \RMSD=2.784e-09\RMSF=2.595e-05\Dipole=-0.5008127,-0.2059711,-1.4878319 \Quadrupole=0.459321,0.8042522,-1.2635732,-0.6159638,-0.5635085,-0.107 2408\PG=C02 [C2(O1),X(C4H8O2)]\\@ The archive entry for this job was punched. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 15 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 14:31:08 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" -------------------------------- C4H8O3 trans-2-butene molozonide -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0068562887,-0.0192926768,0.0437545431 O,0,0.0045987432,-0.2413753817,1.4503098575 O,0,1.3805746816,-0.0066476289,1.888478478 O,0,2.201425388,-0.0002282843,0.6774617354 C,0,1.3817497512,-0.5584935521,-0.3443970699 H,0,1.3776462125,-1.6529781391,-0.265384042 C,0,1.9280821759,-0.098876312,-1.6811376094 H,0,1.3260642204,-0.5182326392,-2.4899984195 H,0,1.9142530565,0.9895944692,-1.7541671967 H,0,2.9542693236,-0.4431789278,-1.8138216048 C,0,-1.1869744113,-0.7452089283,-0.5431153327 H,0,-2.1150320875,-0.3605482416,-0.1189048876 H,0,-1.2207700183,-0.5873459976,-1.6231515868 H,0,-1.1297493287,-1.8158320911,-0.3411635072 H,0,-0.0329624316,1.0571278403,-0.1657442608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.527 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5155 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.463 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.463 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.424 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.5155 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.091 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.092 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 101.3872 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 107.8522 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.9687 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 116.2136 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 109.3005 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 111.5528 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.6238 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 106.2891 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 105.6238 calculate D2E/DX2 analytically ! ! A10 A(1,5,4) 101.3872 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 109.3005 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 116.2136 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 109.9687 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 107.8522 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 111.5528 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.7634 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 110.9195 calculate D2E/DX2 analytically ! ! A18 A(5,7,10) 110.5369 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 109.0597 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 107.9026 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.589 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 110.5369 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 109.7634 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 110.9195 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.9026 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.589 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 109.0597 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 35.6447 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 158.2091 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -79.9439 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -44.4741 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 71.6069 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -161.0722 calculate D2E/DX2 analytically ! ! D7 D(11,1,5,4) -161.0722 calculate D2E/DX2 analytically ! ! D8 D(11,1,5,6) -44.9912 calculate D2E/DX2 analytically ! ! D9 D(11,1,5,7) 82.3297 calculate D2E/DX2 analytically ! ! D10 D(15,1,5,4) 71.6069 calculate D2E/DX2 analytically ! ! D11 D(15,1,5,6) -172.3122 calculate D2E/DX2 analytically ! ! D12 D(15,1,5,7) -44.9912 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 60.5591 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) 179.4674 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) -59.9472 calculate D2E/DX2 analytically ! ! D16 D(5,1,11,12) 173.4997 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,13) -67.592 calculate D2E/DX2 analytically ! ! D18 D(5,1,11,14) 52.9935 calculate D2E/DX2 analytically ! ! D19 D(15,1,11,12) -60.3023 calculate D2E/DX2 analytically ! ! D20 D(15,1,11,13) 58.6059 calculate D2E/DX2 analytically ! ! D21 D(15,1,11,14) 179.1914 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -14.5514 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -14.5514 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,1) 35.6447 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -79.9439 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,7) 158.2091 calculate D2E/DX2 analytically ! ! D27 D(1,5,7,8) -67.592 calculate D2E/DX2 analytically ! ! D28 D(1,5,7,9) 52.9935 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,10) 173.4997 calculate D2E/DX2 analytically ! ! D30 D(4,5,7,8) 179.4674 calculate D2E/DX2 analytically ! ! D31 D(4,5,7,9) -59.9472 calculate D2E/DX2 analytically ! ! D32 D(4,5,7,10) 60.5591 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,8) 58.6059 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,9) 179.1914 calculate D2E/DX2 analytically ! ! D35 D(6,5,7,10) -60.3023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006856 -0.019293 0.043755 2 8 0 0.004599 -0.241375 1.450310 3 8 0 1.380575 -0.006648 1.888478 4 8 0 2.201425 -0.000228 0.677462 5 6 0 1.381750 -0.558494 -0.344397 6 1 0 1.377646 -1.652978 -0.265384 7 6 0 1.928082 -0.098876 -1.681138 8 1 0 1.326064 -0.518233 -2.489998 9 1 0 1.914253 0.989594 -1.754167 10 1 0 2.954269 -0.443179 -1.813822 11 6 0 -1.186974 -0.745209 -0.543115 12 1 0 -2.115032 -0.360548 -0.118905 13 1 0 -1.220770 -0.587346 -1.623152 14 1 0 -1.129749 -1.815832 -0.341164 15 1 0 -0.032962 1.057128 -0.165744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423982 0.000000 3 O 2.300058 1.463010 0.000000 4 O 2.284312 2.341259 1.463010 0.000000 5 C 1.527001 2.284312 2.300058 1.423982 0.000000 6 H 2.154892 2.611798 2.711003 2.073440 1.097341 7 C 2.583156 3.677779 3.612538 2.376434 1.515455 8 H 2.899854 4.165207 4.408600 3.326769 2.146701 9 H 2.808654 3.928198 3.813945 2.641029 2.160460 10 H 3.509631 4.404070 4.046492 2.639976 2.155301 11 C 1.515455 2.376434 3.612538 3.677779 2.583156 12 H 2.155301 2.639976 4.046492 4.404070 3.509631 13 H 2.146701 3.326769 4.408600 4.165207 2.899854 14 H 2.160460 2.641029 3.813945 3.928198 2.808654 15 H 1.097341 2.073440 2.711003 2.611798 2.154892 6 7 8 9 10 6 H 0.000000 7 C 2.173148 0.000000 8 H 2.497843 1.092035 0.000000 9 H 3.080197 1.091006 1.777908 0.000000 10 H 2.519328 1.090509 1.764625 1.771449 0.000000 11 C 2.734677 3.378819 3.187042 3.754171 4.342328 12 H 3.727014 4.342328 4.181877 4.553252 5.345782 13 H 3.119434 3.187042 2.691201 3.511734 4.181877 14 H 2.513821 3.754171 3.511734 4.374123 4.553252 15 H 3.056864 2.734677 3.119434 2.513821 3.727014 11 12 13 14 15 11 C 0.000000 12 H 1.090509 0.000000 13 H 1.092035 1.764625 0.000000 14 H 1.091006 1.771449 1.777908 0.000000 15 H 2.173148 2.519328 2.497843 3.080197 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763500 -0.319752 2 8 0 -0.528283 1.044649 0.972377 3 8 0 -0.000000 0.000000 1.849888 4 8 0 0.528283 -1.044649 0.972377 5 6 0 -0.000000 -0.763500 -0.319752 6 1 0 -1.033338 -1.126196 -0.389182 7 6 0 0.894924 -1.432905 -1.343281 8 1 0 0.511626 -1.244540 -2.348339 9 1 0 1.915964 -1.054666 -1.274683 10 1 0 0.912863 -2.512176 -1.188163 11 6 0 -0.894924 1.432905 -1.343281 12 1 0 -0.912863 2.512176 -1.188163 13 1 0 -0.511626 1.244540 -2.348339 14 1 0 -1.915964 1.054666 -1.274683 15 1 0 1.033338 1.126196 -0.389182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1971387 3.1839485 1.7120844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 336.8593728316 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 4.55D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269098/Gau-379944.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.856432776 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 237 NBasis= 237 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 237 NOA= 28 NOB= 28 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.36926383D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=596656411. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.17D-14 3.70D-09 XBig12= 4.63D+01 2.15D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.17D-14 3.70D-09 XBig12= 1.54D+01 6.71D-01. 27 vectors produced by pass 2 Test12= 2.17D-14 3.70D-09 XBig12= 7.05D-01 1.78D-01. 27 vectors produced by pass 3 Test12= 2.17D-14 3.70D-09 XBig12= 8.35D-03 1.57D-02. 27 vectors produced by pass 4 Test12= 2.17D-14 3.70D-09 XBig12= 6.29D-05 1.41D-03. 27 vectors produced by pass 5 Test12= 2.17D-14 3.70D-09 XBig12= 1.92D-07 4.19D-05. 14 vectors produced by pass 6 Test12= 2.17D-14 3.70D-09 XBig12= 3.46D-10 2.03D-06. 3 vectors produced by pass 7 Test12= 2.17D-14 3.70D-09 XBig12= 5.04D-13 7.82D-08. 2 vectors produced by pass 8 Test12= 2.17D-14 3.70D-09 XBig12= 7.91D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 181 with 27 vectors. Isotropic polarizability for W= 0.000000 62.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23242 -19.19534 -19.19534 -10.24838 -10.24815 Alpha occ. eigenvalues -- -10.18834 -10.18833 -1.17742 -1.02994 -0.90902 Alpha occ. eigenvalues -- -0.76696 -0.75743 -0.65810 -0.62169 -0.55841 Alpha occ. eigenvalues -- -0.50810 -0.47152 -0.46035 -0.45919 -0.43094 Alpha occ. eigenvalues -- -0.41397 -0.40176 -0.39446 -0.38882 -0.38301 Alpha occ. eigenvalues -- -0.36946 -0.30280 -0.24447 Alpha virt. eigenvalues -- -0.02318 0.00159 0.00302 0.01681 0.02332 Alpha virt. eigenvalues -- 0.03393 0.04691 0.06021 0.06052 0.06216 Alpha virt. eigenvalues -- 0.06555 0.08301 0.08959 0.09082 0.11885 Alpha virt. eigenvalues -- 0.11932 0.13120 0.14749 0.15225 0.16675 Alpha virt. eigenvalues -- 0.17211 0.17936 0.19868 0.20376 0.20427 Alpha virt. eigenvalues -- 0.21143 0.22290 0.22898 0.23705 0.24222 Alpha virt. eigenvalues -- 0.25776 0.25997 0.27834 0.28009 0.29000 Alpha virt. eigenvalues -- 0.31075 0.31872 0.32287 0.34346 0.35888 Alpha virt. eigenvalues -- 0.36412 0.37938 0.40406 0.41400 0.42255 Alpha virt. eigenvalues -- 0.43012 0.46370 0.48561 0.50180 0.51718 Alpha virt. eigenvalues -- 0.53505 0.54857 0.55878 0.57092 0.57835 Alpha virt. eigenvalues -- 0.59158 0.62314 0.63992 0.64950 0.66378 Alpha virt. eigenvalues -- 0.68930 0.69974 0.71124 0.73890 0.75139 Alpha virt. eigenvalues -- 0.79218 0.81433 0.86332 0.88827 0.92111 Alpha virt. eigenvalues -- 0.96108 0.96422 0.98222 0.99935 1.01375 Alpha virt. eigenvalues -- 1.03185 1.04721 1.08058 1.09160 1.10291 Alpha virt. eigenvalues -- 1.11229 1.11843 1.14738 1.16657 1.17997 Alpha virt. eigenvalues -- 1.20480 1.20975 1.24085 1.24467 1.27165 Alpha virt. eigenvalues -- 1.30014 1.30382 1.32435 1.38196 1.44447 Alpha virt. eigenvalues -- 1.44556 1.45574 1.45975 1.50906 1.53543 Alpha virt. eigenvalues -- 1.56688 1.59222 1.61286 1.65586 1.68100 Alpha virt. eigenvalues -- 1.71025 1.79280 1.79339 1.81950 1.83519 Alpha virt. eigenvalues -- 1.83932 1.89193 1.89386 1.96198 1.97771 Alpha virt. eigenvalues -- 2.03980 2.10434 2.13026 2.13121 2.18737 Alpha virt. eigenvalues -- 2.19141 2.21383 2.21744 2.23247 2.27707 Alpha virt. eigenvalues -- 2.31447 2.33313 2.33495 2.37073 2.37238 Alpha virt. eigenvalues -- 2.40716 2.41171 2.45939 2.46880 2.52146 Alpha virt. eigenvalues -- 2.53878 2.63851 2.67063 2.68465 2.69133 Alpha virt. eigenvalues -- 2.69567 2.70419 2.78836 2.81193 2.82195 Alpha virt. eigenvalues -- 2.90341 3.03613 3.14045 3.20849 3.24380 Alpha virt. eigenvalues -- 3.24650 3.30250 3.31451 3.34771 3.37111 Alpha virt. eigenvalues -- 3.40278 3.43188 3.44049 3.49664 3.53869 Alpha virt. eigenvalues -- 3.57884 3.58236 3.60296 3.64302 3.66404 Alpha virt. eigenvalues -- 3.67742 3.78464 3.79287 3.85357 3.99967 Alpha virt. eigenvalues -- 4.02917 4.21033 4.21663 4.22970 4.24642 Alpha virt. eigenvalues -- 4.32039 4.46100 4.54642 4.84813 4.94401 Alpha virt. eigenvalues -- 4.96715 5.04957 5.06247 5.39018 5.50241 Alpha virt. eigenvalues -- 5.52185 5.77708 6.72927 6.78743 6.90053 Alpha virt. eigenvalues -- 6.92790 6.93799 6.96964 7.01753 7.01938 Alpha virt. eigenvalues -- 7.08261 7.08533 7.13954 7.33417 7.35280 Alpha virt. eigenvalues -- 7.47830 7.53183 23.86205 23.91461 23.99209 Alpha virt. eigenvalues -- 24.01880 49.85539 49.92484 49.96970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.540007 0.334164 -0.033624 -0.107421 -0.327438 -0.062280 2 O 0.334164 8.044525 0.087934 -0.034704 -0.107421 -0.004428 3 O -0.033624 0.087934 7.824605 0.087934 -0.033624 0.008001 4 O -0.107421 -0.034704 0.087934 8.044525 0.334164 -0.045818 5 C -0.327438 -0.107421 -0.033624 0.334164 5.540007 0.458376 6 H -0.062280 -0.004428 0.008001 -0.045818 0.458376 0.604634 7 C -0.049392 0.007183 0.016610 -0.077225 0.151999 -0.053178 8 H -0.007589 -0.000512 -0.000275 0.007511 -0.034121 -0.003968 9 H -0.003628 -0.000377 0.000652 -0.003100 -0.030187 0.006516 10 H 0.022285 -0.000024 -0.001115 -0.003169 -0.038001 -0.006981 11 C 0.151999 -0.077225 0.016610 0.007183 -0.049392 0.001860 12 H -0.038001 -0.003169 -0.001115 -0.000024 0.022285 -0.000561 13 H -0.034121 0.007511 -0.000275 -0.000512 -0.007589 0.000046 14 H -0.030187 -0.003100 0.000652 -0.000377 -0.003628 0.004027 15 H 0.458376 -0.045818 0.008001 -0.004428 -0.062280 0.006905 7 8 9 10 11 12 1 C -0.049392 -0.007589 -0.003628 0.022285 0.151999 -0.038001 2 O 0.007183 -0.000512 -0.000377 -0.000024 -0.077225 -0.003169 3 O 0.016610 -0.000275 0.000652 -0.001115 0.016610 -0.001115 4 O -0.077225 0.007511 -0.003100 -0.003169 0.007183 -0.000024 5 C 0.151999 -0.034121 -0.030187 -0.038001 -0.049392 0.022285 6 H -0.053178 -0.003968 0.006516 -0.006981 0.001860 -0.000561 7 C 5.302037 0.407174 0.409428 0.400796 -0.023642 -0.001386 8 H 0.407174 0.555758 -0.029250 -0.025693 -0.000567 -0.000015 9 H 0.409428 -0.029250 0.537120 -0.025153 -0.003927 -0.000057 10 H 0.400796 -0.025693 -0.025153 0.538054 -0.001386 0.000014 11 C -0.023642 -0.000567 -0.003927 -0.001386 5.302037 0.400796 12 H -0.001386 -0.000015 -0.000057 0.000014 0.400796 0.538054 13 H -0.000567 0.001199 0.000029 -0.000015 0.407174 -0.025693 14 H -0.003927 0.000029 0.000082 -0.000057 0.409428 -0.025153 15 H 0.001860 0.000046 0.004027 -0.000561 -0.053178 -0.006981 13 14 15 1 C -0.034121 -0.030187 0.458376 2 O 0.007511 -0.003100 -0.045818 3 O -0.000275 0.000652 0.008001 4 O -0.000512 -0.000377 -0.004428 5 C -0.007589 -0.003628 -0.062280 6 H 0.000046 0.004027 0.006905 7 C -0.000567 -0.003927 0.001860 8 H 0.001199 0.000029 0.000046 9 H 0.000029 0.000082 0.004027 10 H -0.000015 -0.000057 -0.000561 11 C 0.407174 0.409428 -0.053178 12 H -0.025693 -0.025153 -0.006981 13 H 0.555758 -0.029250 -0.003968 14 H -0.029250 0.537120 0.006516 15 H -0.003968 0.006516 0.604634 Mulliken charges: 1 1 C 0.186848 2 O -0.204539 3 O 0.019028 4 O -0.204539 5 C 0.186848 6 H 0.086848 7 C -0.487770 8 H 0.130272 9 H 0.137824 10 H 0.141004 11 C -0.487770 12 H 0.141004 13 H 0.130272 14 H 0.137824 15 H 0.086848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273696 2 O -0.204539 3 O 0.019028 4 O -0.204539 5 C 0.273696 7 C -0.078671 11 C -0.078671 APT charges: 1 1 C 0.358228 2 O -0.360214 3 O -0.021178 4 O -0.360214 5 C 0.358228 6 H -0.060473 7 C 0.055463 8 H 0.003404 9 H 0.005146 10 H 0.009035 11 C 0.055463 12 H 0.009035 13 H 0.003404 14 H 0.005146 15 H -0.060473 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.297755 2 O -0.360214 3 O -0.021178 4 O -0.360214 5 C 0.297755 7 C 0.073049 11 C 0.073049 Electronic spatial extent (au): = 731.9938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0244 Tot= 4.0244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4198 YY= -41.6469 ZZ= -44.9953 XY= 0.6543 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6009 YY= 1.3738 ZZ= -1.9746 XY= 0.6543 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 5.6820 XYY= 0.0000 XXY= -0.0000 XXZ= 1.7615 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.4021 XYZ= 2.2661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.7016 YYYY= -351.3161 ZZZZ= -410.1996 XXXY= 76.9123 XXXZ= 0.0000 YYYX= 71.3202 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.6138 XXZZ= -99.2916 YYZZ= -133.3211 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 25.0862 N-N= 3.368593728316D+02 E-N=-1.571169977681D+03 KE= 3.814438685906D+02 Symmetry A KE= 2.216290049169D+02 Symmetry B KE= 1.598148636738D+02 Exact polarizability: 55.521 -6.636 64.616 -0.000 0.000 67.054 Approx polarizability: 80.542 -8.231 91.585 0.000 -0.000 96.133 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -155.7132 -3.9562 -3.5468 -0.0011 -0.0006 -0.0005 Low frequencies --- 1.9561 157.9165 201.8963 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2761938 8.8931936 2.9528762 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B A B Frequencies -- -155.7131 157.9163 201.8963 Red. masses -- 11.1214 2.6035 1.0304 Frc consts -- 0.1589 0.0383 0.0247 IR Inten -- 6.5839 0.0049 0.0310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.02 0.00 -0.04 -0.01 -0.00 0.01 2 8 -0.31 -0.23 -0.00 0.17 0.08 -0.00 -0.01 -0.01 0.01 3 8 0.49 0.36 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 4 8 -0.31 -0.23 0.00 -0.17 -0.08 -0.00 -0.01 -0.01 -0.01 5 6 -0.03 0.00 -0.05 -0.02 -0.00 -0.04 -0.01 -0.00 -0.01 6 1 -0.03 0.07 -0.30 -0.01 0.01 -0.19 -0.00 -0.02 -0.01 7 6 0.09 0.05 0.00 0.14 0.05 0.05 0.02 0.02 0.00 8 1 0.17 0.06 -0.03 0.40 0.26 -0.01 -0.20 -0.33 0.02 9 1 0.08 0.05 0.11 0.16 -0.06 0.36 -0.07 0.31 -0.25 10 1 0.09 0.04 -0.02 -0.01 0.03 -0.12 0.34 0.06 0.25 11 6 0.09 0.05 -0.00 -0.14 -0.05 0.05 0.02 0.02 -0.00 12 1 0.09 0.04 0.02 0.01 -0.03 -0.12 0.34 0.06 -0.25 13 1 0.17 0.06 0.03 -0.40 -0.26 -0.01 -0.20 -0.33 -0.02 14 1 0.08 0.05 -0.11 -0.16 0.06 0.36 -0.07 0.31 0.25 15 1 -0.03 0.07 0.30 0.01 -0.01 -0.19 -0.00 -0.02 0.01 4 5 6 A A B Frequencies -- 207.7146 239.8831 337.3609 Red. masses -- 1.2579 2.4725 2.4368 Frc consts -- 0.0320 0.0838 0.1634 IR Inten -- 0.0400 0.4358 1.9310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.03 0.02 -0.01 0.05 0.11 0.17 0.06 2 8 -0.06 -0.02 0.01 0.07 0.06 0.04 -0.04 -0.01 0.06 3 8 0.00 0.00 0.01 0.00 -0.00 0.04 -0.01 -0.04 -0.00 4 8 0.06 0.02 0.01 -0.07 -0.06 0.04 -0.04 -0.01 -0.06 5 6 0.01 0.00 0.03 -0.02 0.01 0.05 0.11 0.17 -0.06 6 1 0.01 -0.00 0.07 -0.03 0.03 0.02 0.05 0.33 -0.13 7 6 -0.05 0.04 -0.04 -0.06 0.19 -0.10 -0.03 -0.10 0.00 8 1 0.11 0.41 -0.03 -0.28 0.16 -0.02 -0.07 -0.28 -0.02 9 1 0.04 -0.22 0.18 -0.12 0.39 -0.27 0.05 -0.28 -0.15 10 1 -0.33 -0.01 -0.34 0.18 0.19 -0.16 -0.22 -0.07 0.25 11 6 0.05 -0.04 -0.04 0.06 -0.19 -0.10 -0.03 -0.10 -0.00 12 1 0.33 0.01 -0.34 -0.18 -0.19 -0.16 -0.22 -0.07 -0.25 13 1 -0.11 -0.41 -0.03 0.28 -0.16 -0.02 -0.07 -0.28 0.02 14 1 -0.04 0.22 0.18 0.12 -0.39 -0.27 0.05 -0.28 0.15 15 1 -0.01 0.00 0.07 0.03 -0.03 0.02 0.05 0.33 0.13 7 8 9 B A B Frequencies -- 376.6184 531.3573 578.4141 Red. masses -- 3.2206 3.3626 4.8094 Frc consts -- 0.2691 0.5594 0.9480 IR Inten -- 0.8016 5.8152 7.1427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.02 0.15 -0.05 0.01 -0.09 -0.09 0.16 2 8 0.03 0.02 0.13 -0.03 -0.07 -0.12 -0.02 0.15 0.14 3 8 0.11 -0.13 0.00 -0.00 -0.00 -0.10 -0.04 0.12 0.00 4 8 0.03 0.02 -0.13 0.03 0.07 -0.12 -0.02 0.15 -0.14 5 6 -0.15 0.04 -0.02 -0.15 0.05 0.01 -0.09 -0.09 -0.16 6 1 -0.14 -0.01 0.01 -0.20 0.17 0.09 -0.03 -0.27 -0.22 7 6 0.02 0.02 0.17 -0.08 0.12 0.16 0.11 -0.13 -0.18 8 1 0.30 -0.11 0.04 0.11 0.06 0.08 0.24 -0.21 -0.24 9 1 -0.01 0.05 0.44 -0.16 0.27 0.38 0.10 -0.14 -0.05 10 1 0.02 0.03 0.31 0.06 0.13 0.20 0.09 -0.12 -0.09 11 6 0.02 0.02 -0.17 0.08 -0.12 0.16 0.11 -0.13 0.18 12 1 0.02 0.03 -0.31 -0.06 -0.13 0.20 0.09 -0.12 0.09 13 1 0.30 -0.11 -0.04 -0.11 -0.06 0.08 0.24 -0.21 0.24 14 1 -0.01 0.05 -0.44 0.16 -0.27 0.38 0.10 -0.14 0.05 15 1 -0.14 -0.01 -0.01 0.20 -0.17 0.09 -0.03 -0.27 0.22 10 11 12 A B A Frequencies -- 696.9735 806.7309 816.2733 Red. masses -- 10.7101 12.7552 2.1958 Frc consts -- 3.0653 4.8910 0.8620 IR Inten -- 3.2427 10.7714 2.5967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 0.21 0.02 -0.00 -0.06 0.13 0.08 -0.02 2 8 -0.16 0.41 -0.08 0.20 -0.28 0.28 -0.06 0.05 0.00 3 8 0.00 -0.00 -0.35 -0.35 0.49 -0.00 -0.00 0.00 0.13 4 8 0.16 -0.41 -0.08 0.20 -0.28 -0.28 0.06 -0.05 0.00 5 6 0.10 -0.15 0.21 0.02 -0.00 0.06 -0.13 -0.08 -0.02 6 1 0.09 -0.15 0.31 -0.01 0.05 0.11 -0.18 0.06 0.16 7 6 -0.01 -0.01 0.09 -0.05 0.04 0.06 0.01 -0.08 -0.08 8 1 -0.06 0.05 0.12 0.06 -0.04 0.01 0.26 -0.02 -0.16 9 1 -0.02 -0.00 0.08 -0.06 0.05 0.20 -0.12 0.23 0.24 10 1 0.02 -0.02 0.01 -0.04 0.06 0.19 0.35 -0.09 -0.20 11 6 0.01 0.01 0.09 -0.05 0.04 -0.06 -0.01 0.08 -0.08 12 1 -0.02 0.02 0.01 -0.04 0.06 -0.19 -0.35 0.09 -0.20 13 1 0.06 -0.05 0.12 0.06 -0.04 -0.01 -0.26 0.02 -0.16 14 1 0.02 0.00 0.08 -0.06 0.05 -0.20 0.12 -0.23 0.24 15 1 -0.09 0.15 0.31 -0.01 0.05 -0.11 0.18 -0.06 0.16 13 14 15 A B A Frequencies -- 858.8964 896.9082 961.5478 Red. masses -- 3.0946 2.3334 2.8156 Frc consts -- 1.3451 1.1060 1.5338 IR Inten -- 6.1908 2.3431 5.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.08 0.07 -0.06 -0.09 -0.01 0.05 0.03 2 8 -0.08 0.13 -0.04 -0.06 0.06 0.14 0.01 0.02 -0.17 3 8 -0.00 0.00 0.20 0.02 -0.02 0.00 0.00 -0.00 0.20 4 8 0.08 -0.13 -0.04 -0.06 0.06 -0.14 -0.01 -0.02 -0.17 5 6 0.01 0.14 -0.08 0.07 -0.06 0.09 0.01 -0.05 0.03 6 1 0.03 0.10 -0.09 0.08 -0.10 -0.13 0.02 -0.07 -0.17 7 6 -0.02 0.08 -0.02 0.03 -0.01 0.09 0.04 -0.03 0.09 8 1 0.15 -0.24 -0.14 -0.38 0.26 0.29 -0.36 0.26 0.29 9 1 0.06 -0.16 0.06 0.05 -0.02 -0.25 0.04 0.01 -0.22 10 1 -0.29 0.14 0.41 -0.02 -0.05 -0.21 0.02 -0.08 -0.26 11 6 0.02 -0.08 -0.02 0.03 -0.01 -0.09 -0.04 0.03 0.09 12 1 0.29 -0.14 0.41 -0.02 -0.05 0.21 -0.02 0.08 -0.26 13 1 -0.15 0.24 -0.14 -0.38 0.26 -0.29 0.36 -0.26 0.29 14 1 -0.06 0.16 0.06 0.05 -0.02 0.25 -0.04 -0.01 -0.22 15 1 -0.03 -0.10 -0.09 0.08 -0.10 0.13 -0.02 0.07 -0.17 16 17 18 B A B Frequencies -- 989.2036 1086.2667 1109.9324 Red. masses -- 1.3255 3.2406 2.4200 Frc consts -- 0.7642 2.2529 1.7566 IR Inten -- 6.5484 34.4175 1.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.06 0.04 -0.05 0.23 0.05 -0.03 0.20 2 8 -0.02 0.01 0.02 0.05 -0.04 -0.11 0.03 0.01 -0.03 3 8 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 4 8 -0.02 0.01 -0.02 -0.05 0.04 -0.11 0.03 0.01 0.03 5 6 0.01 0.03 0.06 -0.04 0.05 0.23 0.05 -0.03 -0.20 6 1 -0.11 0.35 0.19 -0.11 0.20 0.32 0.04 0.07 -0.39 7 6 -0.01 -0.09 -0.03 0.09 0.01 -0.12 -0.08 -0.04 0.09 8 1 0.13 0.11 -0.05 0.17 -0.23 -0.18 -0.11 0.23 0.15 9 1 -0.13 0.23 0.16 0.19 -0.25 -0.11 -0.20 0.28 0.15 10 1 0.35 -0.11 -0.25 -0.07 0.04 0.15 0.14 -0.06 -0.17 11 6 -0.01 -0.09 0.03 -0.09 -0.01 -0.12 -0.08 -0.04 -0.09 12 1 0.35 -0.11 0.25 0.07 -0.04 0.15 0.14 -0.06 0.17 13 1 0.13 0.11 0.05 -0.17 0.23 -0.18 -0.11 0.23 -0.15 14 1 -0.13 0.23 -0.16 -0.19 0.25 -0.11 -0.20 0.28 -0.15 15 1 -0.11 0.35 -0.19 0.11 -0.20 0.32 0.04 0.07 0.39 19 20 21 B A A Frequencies -- 1146.4732 1170.4800 1178.6308 Red. masses -- 2.4589 2.2218 2.0769 Frc consts -- 1.9042 1.7935 1.6999 IR Inten -- 7.3160 14.3503 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 -0.03 0.16 -0.05 -0.03 0.09 0.18 0.00 2 8 -0.06 0.05 0.05 -0.06 0.03 0.06 -0.01 -0.02 0.00 3 8 0.01 -0.02 0.00 -0.00 0.00 -0.06 -0.00 0.00 0.02 4 8 -0.06 0.05 -0.05 0.06 -0.03 0.06 0.01 0.02 0.00 5 6 0.16 -0.10 0.03 -0.16 0.05 -0.03 -0.09 -0.18 0.00 6 1 0.16 -0.09 0.03 -0.22 0.26 -0.09 0.02 -0.44 -0.20 7 6 -0.11 0.06 -0.04 0.11 0.00 0.03 0.00 0.09 -0.01 8 1 0.23 -0.14 -0.19 -0.21 0.03 0.15 -0.03 -0.21 -0.05 9 1 -0.14 0.06 0.39 0.19 -0.15 -0.38 0.11 -0.21 -0.01 10 1 0.01 0.11 0.32 -0.14 -0.03 -0.16 -0.24 0.10 0.21 11 6 -0.11 0.06 0.04 -0.11 -0.00 0.03 -0.00 -0.09 -0.01 12 1 0.01 0.11 -0.32 0.14 0.03 -0.16 0.24 -0.10 0.21 13 1 0.23 -0.14 0.19 0.21 -0.03 0.15 0.03 0.21 -0.05 14 1 -0.14 0.06 -0.39 -0.19 0.15 -0.38 -0.11 0.21 -0.01 15 1 0.16 -0.09 -0.03 0.22 -0.26 -0.09 -0.02 0.44 -0.20 22 23 24 B A B Frequencies -- 1307.4466 1342.5821 1367.2777 Red. masses -- 1.2619 1.1576 1.3523 Frc consts -- 1.2709 1.2294 1.4895 IR Inten -- 0.4980 10.7426 4.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.01 -0.01 -0.07 0.02 -0.05 0.10 2 8 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 3 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 4 8 0.02 0.01 0.01 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 5 6 -0.02 -0.09 0.03 -0.01 0.01 -0.07 0.02 -0.05 -0.10 6 1 -0.23 0.54 -0.33 0.04 -0.24 0.64 -0.11 0.21 0.59 7 6 0.02 0.04 -0.01 0.03 0.01 0.02 0.04 0.02 0.01 8 1 -0.06 -0.10 -0.00 -0.06 0.02 0.05 -0.17 0.01 0.09 9 1 0.05 -0.07 0.01 0.02 0.02 -0.07 0.03 0.04 0.02 10 1 -0.10 0.04 0.06 -0.11 0.01 -0.00 -0.18 0.03 0.07 11 6 0.02 0.04 0.01 -0.03 -0.01 0.02 0.04 0.02 -0.01 12 1 -0.10 0.04 -0.06 0.11 -0.01 -0.00 -0.18 0.03 -0.07 13 1 -0.06 -0.10 0.00 0.06 -0.02 0.05 -0.17 0.01 -0.09 14 1 0.05 -0.07 -0.01 -0.02 -0.02 -0.07 0.03 0.04 -0.02 15 1 -0.23 0.54 0.33 -0.04 0.24 0.64 -0.11 0.21 -0.59 25 26 27 A B A Frequencies -- 1406.6792 1413.5007 1416.1227 Red. masses -- 1.4706 1.2979 1.3150 Frc consts -- 1.7145 1.5278 1.5538 IR Inten -- 0.1965 8.3821 7.9070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 -0.04 -0.02 0.02 -0.03 -0.03 0.03 -0.02 2 8 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 3 8 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 4 8 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 5 6 0.07 -0.11 -0.04 -0.02 0.02 0.03 0.03 -0.03 -0.02 6 1 -0.18 0.56 0.16 0.03 -0.07 -0.11 -0.03 0.12 0.09 7 6 0.02 0.03 -0.01 0.05 -0.05 -0.08 -0.06 0.05 0.07 8 1 -0.21 -0.05 0.07 -0.30 0.27 0.12 0.32 -0.23 -0.13 9 1 0.03 -0.04 0.18 -0.08 0.21 0.31 0.08 -0.24 -0.31 10 1 -0.10 0.04 0.10 -0.16 0.01 0.35 0.20 -0.01 -0.30 11 6 -0.02 -0.03 -0.01 0.05 -0.05 0.08 0.06 -0.05 0.07 12 1 0.10 -0.04 0.10 -0.16 0.01 -0.35 -0.20 0.01 -0.30 13 1 0.21 0.05 0.07 -0.30 0.27 -0.12 -0.32 0.23 -0.13 14 1 -0.03 0.04 0.18 -0.08 0.21 -0.31 -0.08 0.24 -0.31 15 1 0.18 -0.56 0.16 0.03 -0.07 0.11 0.03 -0.12 0.09 28 29 30 B A B Frequencies -- 1484.7076 1487.7006 1500.8906 Red. masses -- 1.0423 1.0676 1.0471 Frc consts -- 1.3538 1.3922 1.3898 IR Inten -- 12.6797 0.0005 8.9424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 0.00 -0.04 0.00 -0.01 -0.00 0.02 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.02 0.00 -0.00 0.04 0.00 -0.01 -0.00 -0.02 6 1 0.04 -0.06 -0.02 0.05 -0.09 -0.01 -0.03 0.03 0.05 7 6 0.01 0.03 -0.01 0.01 0.03 -0.01 -0.03 0.01 -0.02 8 1 -0.32 -0.36 0.05 -0.30 -0.36 0.04 -0.13 0.22 0.07 9 1 0.03 -0.10 0.39 0.04 -0.14 0.36 0.13 -0.41 0.06 10 1 0.05 -0.03 -0.30 0.11 -0.03 -0.32 0.44 0.05 0.19 11 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.03 0.01 0.02 12 1 0.05 -0.03 0.30 -0.11 0.03 -0.32 0.44 0.05 -0.19 13 1 -0.32 -0.36 -0.05 0.30 0.36 0.04 -0.13 0.22 -0.07 14 1 0.03 -0.10 -0.39 -0.04 0.14 0.36 0.13 -0.41 -0.06 15 1 0.04 -0.06 0.02 -0.05 0.09 -0.01 -0.03 0.03 -0.05 31 32 33 A A B Frequencies -- 1503.1549 2993.1716 3009.1677 Red. masses -- 1.0468 1.0816 1.0860 Frc consts -- 1.3935 5.7092 5.7940 IR Inten -- 5.2402 6.1787 53.1124 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.05 0.02 -0.00 -0.06 -0.02 0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.02 0.01 -0.02 -0.05 -0.02 -0.00 -0.06 -0.02 -0.00 6 1 -0.00 -0.04 0.05 0.66 0.24 0.04 0.66 0.24 0.04 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.11 0.26 0.07 -0.02 0.01 -0.03 -0.01 0.01 -0.01 9 1 0.13 -0.39 0.05 -0.02 -0.01 -0.00 -0.08 -0.03 -0.01 10 1 0.43 0.05 0.23 -0.00 -0.03 0.01 0.00 -0.01 0.00 11 6 0.03 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 12 1 -0.43 -0.05 0.23 0.00 0.03 0.01 0.00 -0.01 -0.00 13 1 0.11 -0.26 0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 14 1 -0.13 0.39 0.05 0.02 0.01 -0.00 -0.08 -0.03 0.01 15 1 0.00 0.04 0.05 -0.66 -0.24 0.04 0.66 0.24 -0.04 34 35 36 B A B Frequencies -- 3040.0948 3041.3813 3105.1155 Red. masses -- 1.0350 1.0348 1.1011 Frc consts -- 5.6361 5.6399 6.2554 IR Inten -- 9.8165 16.2922 18.4207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.03 -0.01 -0.00 0.03 0.01 -0.00 0.04 0.01 0.00 7 6 0.02 -0.01 -0.03 0.02 -0.01 -0.03 -0.04 0.03 -0.05 8 1 0.16 -0.08 0.42 0.16 -0.08 0.40 0.19 -0.09 0.49 9 1 -0.37 -0.14 -0.03 -0.39 -0.15 -0.03 0.26 0.11 0.01 10 1 -0.00 0.35 -0.06 -0.00 0.36 -0.06 -0.00 -0.37 0.04 11 6 0.02 -0.01 0.03 -0.02 0.01 -0.03 -0.04 0.03 0.05 12 1 -0.00 0.35 0.06 0.00 -0.36 -0.06 -0.00 -0.37 -0.04 13 1 0.16 -0.08 -0.42 -0.16 0.08 0.40 0.19 -0.09 -0.49 14 1 -0.37 -0.14 0.03 0.39 0.15 -0.03 0.26 0.11 -0.01 15 1 -0.03 -0.01 0.00 -0.03 -0.01 -0.00 0.04 0.01 -0.00 37 38 39 A A B Frequencies -- 3107.2830 3114.6890 3115.7424 Red. masses -- 1.1013 1.1033 1.1031 Frc consts -- 6.2650 6.3064 6.3095 IR Inten -- 9.5375 0.0997 30.6749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 6 1 0.02 0.01 0.00 0.04 0.01 0.00 0.07 0.03 0.00 7 6 -0.04 0.03 -0.05 -0.04 -0.05 -0.00 -0.04 -0.05 -0.00 8 1 0.19 -0.09 0.50 0.01 -0.02 0.04 0.02 -0.02 0.06 9 1 0.27 0.11 0.01 0.46 0.16 0.03 0.47 0.17 0.03 10 1 -0.00 -0.33 0.04 -0.01 0.50 -0.08 -0.01 0.48 -0.07 11 6 0.04 -0.03 -0.05 0.04 0.05 -0.00 -0.04 -0.05 0.00 12 1 0.00 0.33 0.04 0.01 -0.50 -0.08 -0.01 0.48 0.07 13 1 -0.19 0.09 0.50 -0.01 0.02 0.04 0.02 -0.02 -0.06 14 1 -0.27 -0.11 0.01 -0.46 -0.16 0.03 0.47 0.17 -0.03 15 1 -0.02 -0.01 0.00 -0.04 -0.01 0.00 0.07 0.03 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 564.486366 566.824872 1054.119284 X -0.460692 0.000000 0.887560 Y 0.887560 -0.000000 0.460692 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15344 0.15281 0.08217 Rotational constants (GHZ): 3.19714 3.18395 1.71208 1 imaginary frequencies ignored. Zero-point vibrational energy 317645.5 (Joules/Mol) 75.91910 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.21 290.48 298.85 345.14 485.39 (Kelvin) 541.87 764.50 832.21 1002.79 1160.71 1174.44 1235.76 1290.45 1383.45 1423.24 1562.90 1596.95 1649.52 1684.06 1695.79 1881.12 1931.68 1967.21 2023.90 2033.71 2037.48 2136.16 2140.47 2159.45 2162.70 4306.51 4329.52 4374.02 4375.87 4467.57 4470.69 4481.34 4482.86 Zero-point correction= 0.120985 (Hartree/Particle) Thermal correction to Energy= 0.127778 Thermal correction to Enthalpy= 0.128722 Thermal correction to Gibbs Free Energy= 0.091027 Sum of electronic and zero-point Energies= -382.735448 Sum of electronic and thermal Energies= -382.728655 Sum of electronic and thermal Enthalpies= -382.727710 Sum of electronic and thermal Free Energies= -382.765406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.182 24.906 79.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 25.936 Vibrational 78.405 18.944 13.565 Vibration 1 0.621 1.894 2.575 Vibration 2 0.639 1.837 2.116 Vibration 3 0.641 1.829 2.064 Vibration 4 0.657 1.779 1.804 Vibration 5 0.718 1.601 1.225 Vibration 6 0.747 1.520 1.053 Vibration 7 0.886 1.181 0.584 Vibration 8 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.135128D-41 -41.869254 -96.407520 Total V=0 0.602336D+14 13.779839 31.729252 Vib (Bot) 0.311626D-54 -54.506366 -125.505545 Vib (Bot) 1 0.128102D+01 0.107556 0.247657 Vib (Bot) 2 0.986893D+00 -0.005730 -0.013194 Vib (Bot) 3 0.957068D+00 -0.019057 -0.043881 Vib (Bot) 4 0.817444D+00 -0.087542 -0.201573 Vib (Bot) 5 0.551320D+00 -0.258597 -0.595441 Vib (Bot) 6 0.481207D+00 -0.317668 -0.731457 Vib (Bot) 7 0.300601D+00 -0.522010 -1.201972 Vib (Bot) 8 0.263866D+00 -0.578617 -1.332314 Vib (V=0) 0.138908D+02 1.142727 2.631226 Vib (V=0) 1 0.187514D+01 0.273034 0.628684 Vib (V=0) 2 0.160633D+01 0.205834 0.473950 Vib (V=0) 3 0.157981D+01 0.198604 0.457302 Vib (V=0) 4 0.145824D+01 0.163828 0.377227 Vib (V=0) 5 0.124428D+01 0.094918 0.218557 Vib (V=0) 6 0.119395D+01 0.076985 0.177264 Vib (V=0) 7 0.108340D+01 0.034791 0.080108 Vib (V=0) 8 0.106535D+01 0.027494 0.063307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.103947D+06 5.016812 11.551636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086458 0.000032832 0.000020347 2 8 0.000039275 -0.000002480 0.000012537 3 8 -0.000019066 -0.000007841 -0.000056641 4 8 -0.000024167 0.000008693 0.000032345 5 6 -0.000054360 -0.000019631 0.000075010 6 1 0.000004743 -0.000001339 -0.000020362 7 6 0.000008047 0.000020931 -0.000037948 8 1 -0.000000458 -0.000009461 -0.000004742 9 1 -0.000002532 0.000004436 0.000007065 10 1 0.000004589 -0.000007382 0.000002813 11 6 -0.000027273 -0.000028838 -0.000019169 12 1 -0.000002606 0.000008197 0.000003078 13 1 -0.000003231 0.000007944 -0.000006218 14 1 0.000006590 -0.000002767 0.000004991 15 1 -0.000016009 -0.000003295 -0.000013106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086458 RMS 0.000025942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043494 RMS 0.000011406 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00483 0.00191 0.00195 0.00817 0.03240 Eigenvalues --- 0.03835 0.04384 0.04412 0.04480 0.04496 Eigenvalues --- 0.04760 0.04846 0.06663 0.07454 0.10276 Eigenvalues --- 0.11129 0.12344 0.12405 0.13733 0.14498 Eigenvalues --- 0.15349 0.15465 0.16104 0.20663 0.21461 Eigenvalues --- 0.22896 0.28604 0.29461 0.30552 0.30956 Eigenvalues --- 0.33218 0.33487 0.33509 0.33641 0.33672 Eigenvalues --- 0.33726 0.34539 0.34545 0.36878 Eigenvalue 1 is -4.83D-03 should be greater than 0.000000 Eigenvector: D22 D23 D1 D24 D3 1 0.48382 -0.48382 -0.29907 0.29907 -0.28829 D25 D2 D26 R5 R6 1 0.28829 -0.27662 0.27662 0.08983 -0.08983 Angle between quadratic step and forces= 68.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018988 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69094 -0.00000 0.00000 -0.00000 -0.00000 2.69093 R2 2.88561 -0.00004 0.00000 -0.00019 -0.00019 2.88542 R3 2.86379 0.00003 0.00000 0.00017 0.00017 2.86397 R4 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 R5 2.76469 -0.00004 0.00000 -0.00017 -0.00017 2.76451 R6 2.76469 -0.00004 0.00000 -0.00017 -0.00017 2.76451 R7 2.69094 -0.00000 0.00000 -0.00000 -0.00000 2.69093 R8 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 R9 2.86379 0.00003 0.00000 0.00017 0.00017 2.86397 R10 2.06365 0.00001 0.00000 0.00002 0.00002 2.06366 R11 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R12 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R13 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R14 2.06365 0.00001 0.00000 0.00002 0.00002 2.06366 R15 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 A1 1.76954 -0.00000 0.00000 -0.00000 -0.00000 1.76954 A2 1.88238 0.00000 0.00000 -0.00005 -0.00005 1.88232 A3 1.91932 0.00001 0.00000 0.00013 0.00013 1.91944 A4 2.02831 -0.00000 0.00000 -0.00003 -0.00003 2.02828 A5 1.90765 0.00001 0.00000 0.00015 0.00015 1.90781 A6 1.94696 -0.00001 0.00000 -0.00017 -0.00017 1.94679 A7 1.84348 -0.00001 0.00000 0.00000 0.00000 1.84349 A8 1.85509 0.00001 0.00000 0.00003 0.00003 1.85512 A9 1.84348 -0.00001 0.00000 0.00000 0.00000 1.84349 A10 1.76954 -0.00000 0.00000 -0.00000 -0.00000 1.76954 A11 1.90765 0.00001 0.00000 0.00015 0.00015 1.90781 A12 2.02831 -0.00000 0.00000 -0.00003 -0.00003 2.02828 A13 1.91932 0.00001 0.00000 0.00013 0.00013 1.91944 A14 1.88238 0.00000 0.00000 -0.00005 -0.00005 1.88232 A15 1.94696 -0.00001 0.00000 -0.00017 -0.00017 1.94679 A16 1.91573 0.00000 0.00000 -0.00001 -0.00001 1.91572 A17 1.93591 -0.00001 0.00000 -0.00004 -0.00004 1.93587 A18 1.92923 -0.00001 0.00000 -0.00011 -0.00011 1.92913 A19 1.90345 0.00001 0.00000 0.00011 0.00011 1.90356 A20 1.88326 0.00000 0.00000 -0.00002 -0.00002 1.88324 A21 1.89523 0.00001 0.00000 0.00007 0.00007 1.89530 A22 1.92923 -0.00001 0.00000 -0.00011 -0.00011 1.92913 A23 1.91573 0.00000 0.00000 -0.00001 -0.00001 1.91572 A24 1.93591 -0.00001 0.00000 -0.00004 -0.00004 1.93587 A25 1.88326 0.00000 0.00000 -0.00002 -0.00002 1.88324 A26 1.89523 0.00001 0.00000 0.00007 0.00007 1.89530 A27 1.90345 0.00001 0.00000 0.00011 0.00011 1.90356 D1 0.62212 0.00001 0.00000 -0.00001 -0.00001 0.62210 D2 2.76127 0.00000 0.00000 -0.00007 -0.00007 2.76120 D3 -1.39528 -0.00001 0.00000 -0.00024 -0.00024 -1.39552 D4 -0.77622 -0.00001 0.00000 0.00005 0.00005 -0.77617 D5 1.24978 0.00000 0.00000 0.00025 0.00025 1.25002 D6 -2.81124 -0.00000 0.00000 0.00013 0.00013 -2.81111 D7 -2.81124 -0.00000 0.00000 0.00013 0.00013 -2.81111 D8 -0.78524 0.00001 0.00000 0.00033 0.00033 -0.78492 D9 1.43692 -0.00000 0.00000 0.00021 0.00021 1.43713 D10 1.24978 0.00000 0.00000 0.00025 0.00025 1.25002 D11 -3.00741 0.00001 0.00000 0.00045 0.00045 -3.00696 D12 -0.78524 0.00001 0.00000 0.00033 0.00033 -0.78492 D13 1.05696 0.00000 0.00000 -0.00031 -0.00031 1.05665 D14 3.13230 -0.00000 0.00000 -0.00040 -0.00040 3.13189 D15 -1.04628 0.00000 0.00000 -0.00030 -0.00030 -1.04657 D16 3.02814 -0.00000 0.00000 -0.00036 -0.00036 3.02778 D17 -1.17970 -0.00001 0.00000 -0.00046 -0.00046 -1.18016 D18 0.92491 -0.00000 0.00000 -0.00035 -0.00035 0.92456 D19 -1.05247 0.00000 0.00000 -0.00032 -0.00032 -1.05280 D20 1.02287 -0.00000 0.00000 -0.00042 -0.00042 1.02245 D21 3.12748 0.00000 0.00000 -0.00031 -0.00031 3.12717 D22 -0.25397 -0.00000 0.00000 0.00002 0.00002 -0.25395 D23 -0.25397 -0.00000 0.00000 0.00002 0.00002 -0.25395 D24 0.62212 0.00001 0.00000 -0.00001 -0.00001 0.62210 D25 -1.39528 -0.00001 0.00000 -0.00024 -0.00024 -1.39552 D26 2.76127 0.00000 0.00000 -0.00007 -0.00007 2.76120 D27 -1.17970 -0.00001 0.00000 -0.00046 -0.00046 -1.18016 D28 0.92491 -0.00000 0.00000 -0.00035 -0.00035 0.92456 D29 3.02814 -0.00000 0.00000 -0.00036 -0.00036 3.02778 D30 3.13230 -0.00000 0.00000 -0.00040 -0.00040 3.13189 D31 -1.04628 0.00000 0.00000 -0.00030 -0.00030 -1.04657 D32 1.05696 0.00000 0.00000 -0.00031 -0.00031 1.05665 D33 1.02287 -0.00000 0.00000 -0.00042 -0.00042 1.02245 D34 3.12748 0.00000 0.00000 -0.00031 -0.00031 3.12717 D35 -1.05247 0.00000 0.00000 -0.00032 -0.00032 -1.05280 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-3.353038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 -DE/DX = 0.0 ! ! R2 R(1,5) 1.527 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5155 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.463 -DE/DX = 0.0 ! ! R6 R(3,4) 1.463 -DE/DX = 0.0 ! ! R7 R(4,5) 1.424 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5155 -DE/DX = 0.0 ! ! R10 R(7,8) 1.092 -DE/DX = 0.0 ! ! R11 R(7,9) 1.091 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0905 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R14 R(11,13) 1.092 -DE/DX = 0.0 ! ! R15 R(11,14) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.3872 -DE/DX = 0.0 ! ! A2 A(2,1,11) 107.8522 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9687 -DE/DX = 0.0 ! ! A4 A(5,1,11) 116.2136 -DE/DX = 0.0 ! ! A5 A(5,1,15) 109.3005 -DE/DX = 0.0 ! ! A6 A(11,1,15) 111.5528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.6238 -DE/DX = 0.0 ! ! A8 A(2,3,4) 106.2891 -DE/DX = 0.0 ! ! A9 A(3,4,5) 105.6238 -DE/DX = 0.0 ! ! A10 A(1,5,4) 101.3872 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.3005 -DE/DX = 0.0 ! ! A12 A(1,5,7) 116.2136 -DE/DX = 0.0 ! ! A13 A(4,5,6) 109.9687 -DE/DX = 0.0 ! ! A14 A(4,5,7) 107.8522 -DE/DX = 0.0 ! ! A15 A(6,5,7) 111.5528 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7634 -DE/DX = 0.0 ! ! A17 A(5,7,9) 110.9195 -DE/DX = 0.0 ! ! A18 A(5,7,10) 110.5369 -DE/DX = 0.0 ! ! A19 A(8,7,9) 109.0597 -DE/DX = 0.0 ! ! A20 A(8,7,10) 107.9026 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.589 -DE/DX = 0.0 ! ! A22 A(1,11,12) 110.5369 -DE/DX = 0.0 ! ! A23 A(1,11,13) 109.7634 -DE/DX = 0.0 ! ! A24 A(1,11,14) 110.9195 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.9026 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.589 -DE/DX = 0.0 ! ! A27 A(13,11,14) 109.0597 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 35.6447 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 158.2091 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -79.9439 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -44.4741 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 71.6069 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -161.0722 -DE/DX = 0.0 ! ! D7 D(11,1,5,4) -161.0722 -DE/DX = 0.0 ! ! D8 D(11,1,5,6) -44.9912 -DE/DX = 0.0 ! ! D9 D(11,1,5,7) 82.3297 -DE/DX = 0.0 ! ! D10 D(15,1,5,4) 71.6069 -DE/DX = 0.0 ! ! D11 D(15,1,5,6) -172.3122 -DE/DX = 0.0 ! ! D12 D(15,1,5,7) -44.9912 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 60.5591 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) 179.4674 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) -59.9472 -DE/DX = 0.0 ! ! D16 D(5,1,11,12) 173.4997 -DE/DX = 0.0 ! ! D17 D(5,1,11,13) -67.592 -DE/DX = 0.0 ! ! D18 D(5,1,11,14) 52.9935 -DE/DX = 0.0 ! ! D19 D(15,1,11,12) -60.3023 -DE/DX = 0.0 ! ! D20 D(15,1,11,13) 58.6059 -DE/DX = 0.0 ! ! D21 D(15,1,11,14) 179.1914 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -14.5514 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -14.5514 -DE/DX = 0.0 ! ! D24 D(3,4,5,1) 35.6447 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -79.9439 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 158.2091 -DE/DX = 0.0 ! ! D27 D(1,5,7,8) -67.592 -DE/DX = 0.0 ! ! D28 D(1,5,7,9) 52.9935 -DE/DX = 0.0 ! ! D29 D(1,5,7,10) 173.4997 -DE/DX = 0.0 ! ! D30 D(4,5,7,8) 179.4674 -DE/DX = 0.0 ! ! D31 D(4,5,7,9) -59.9472 -DE/DX = 0.0 ! ! D32 D(4,5,7,10) 60.5591 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) 58.6059 -DE/DX = 0.0 ! ! D34 D(6,5,7,9) 179.1914 -DE/DX = 0.0 ! ! D35 D(6,5,7,10) -60.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158331D+01 0.402438D+01 0.134239D+02 x -0.500813D+00 -0.127294D+01 -0.424607D+01 y -0.205971D+00 -0.523526D+00 -0.174630D+01 z -0.148783D+01 -0.378169D+01 -0.126144D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.623970D+02 0.924628D+01 0.102879D+02 aniso 0.155879D+02 0.230989D+01 0.257010D+01 xx 0.676186D+02 0.100200D+02 0.111488D+02 yx 0.241885D+01 0.358436D+00 0.398814D+00 yy 0.525075D+02 0.778081D+01 0.865731D+01 zx -0.524763D+00 -0.777619D-01 -0.865218D-01 zy 0.119964D+01 0.177768D+00 0.197794D+00 zz 0.670650D+02 0.993800D+01 0.110575D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01309193 0.04717091 -0.07705333 8 -0.84897994 0.80887061 -2.51882266 8 1.34580019 0.53204524 -4.17707783 8 3.54058032 0.25521987 -2.51882266 6 2.70469230 1.01691957 -0.07705333 1 2.69398460 3.08641023 0.05415006 6 4.46444760 -0.15076557 1.85713611 1 3.88577281 0.41181162 3.75642128 1 4.43968001 -2.20823890 1.72750485 1 6.39674717 0.50271525 1.56400639 6 -1.77284722 1.21485605 1.85713611 1 -3.70514679 0.56137523 1.56400639 1 -1.19417243 0.65227886 3.75642128 1 -1.74807963 3.27232938 1.72750485 1 -0.00238423 -2.02231975 0.05415006 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158331D+01 0.402438D+01 0.134239D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158331D+01 0.402438D+01 0.134239D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.623970D+02 0.924628D+01 0.102879D+02 aniso 0.155879D+02 0.230989D+01 0.257010D+01 xx 0.677900D+02 0.100454D+02 0.111771D+02 yx -0.225853D+01 -0.334680D+00 -0.372381D+00 yy 0.523466D+02 0.775697D+01 0.863079D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.670544D+02 0.993644D+01 0.110558D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8O3\ESSELMAN\08-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H8O3 trans-2-butene molozonide\\0,1\C,0.0068562887,-0.0 192926768,0.0437545431\O,0.0045987432,-0.2413753817,1.4503098575\O,1.3 805746816,-0.0066476289,1.888478478\O,2.201425388,-0.0002282843,0.6774 617354\C,1.3817497512,-0.5584935521,-0.3443970699\H,1.3776462125,-1.65 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WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 15 minutes 35.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.2 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 14:32:07 2025.