Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269133/Gau-389962.inp" -scrdir="/scratch/webmo-1704971/269133/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 389963. 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 cis ozonide from trans-2-butene C1 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 H 6 B6 4 A5 3 D4 0 H 6 B7 4 A6 3 D5 0 H 6 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 12 B14 1 A13 2 D12 0 Variables: B1 1.42042 B2 1.51169 B3 1.46987 B4 1.40221 B5 1.50825 B6 1.09506 B7 1.09535 B8 1.09068 B9 1.10653 B10 1.10296 B11 1.50855 B12 1.09196 B13 1.09262 B14 1.09557 A1 101.60354 A2 103.7121 A3 105.77387 A4 110.07952 A5 109.76896 A6 109.77019 A7 109.5858 A8 107.01281 A9 110.3749 A10 108.9718 A11 109.71409 A12 110.09903 A13 109.57182 D1 20.65916 D2 7.9038 D3 129.0247 D4 176.43841 D5 -62.84972 D6 57.19307 D7 -109.19514 D8 74.67459 D9 -160.70694 D10 -61.42567 D11 59.04218 D12 179.57812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 estimate D2E/DX2 ! ! R2 R(1,5) 1.4136 estimate D2E/DX2 ! ! R3 R(1,11) 1.103 estimate D2E/DX2 ! ! R4 R(1,12) 1.5086 estimate D2E/DX2 ! ! R5 R(2,3) 1.5117 estimate D2E/DX2 ! ! R6 R(3,4) 1.4699 estimate D2E/DX2 ! ! R7 R(4,5) 1.4022 estimate D2E/DX2 ! ! R8 R(4,6) 1.5083 estimate D2E/DX2 ! ! R9 R(4,10) 1.1065 estimate D2E/DX2 ! ! R10 R(6,7) 1.0951 estimate D2E/DX2 ! ! R11 R(6,8) 1.0954 estimate D2E/DX2 ! ! R12 R(6,9) 1.0907 estimate D2E/DX2 ! ! R13 R(12,13) 1.092 estimate D2E/DX2 ! ! R14 R(12,14) 1.0926 estimate D2E/DX2 ! ! R15 R(12,15) 1.0956 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.2078 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.3749 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.9718 estimate D2E/DX2 ! ! A4 A(5,1,11) 109.231 estimate D2E/DX2 ! ! A5 A(5,1,12) 111.6361 estimate D2E/DX2 ! ! A6 A(11,1,12) 112.9823 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.6035 estimate D2E/DX2 ! ! A8 A(2,3,4) 103.7121 estimate D2E/DX2 ! ! A9 A(3,4,5) 105.7739 estimate D2E/DX2 ! ! A10 A(3,4,6) 110.0795 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.0128 estimate D2E/DX2 ! ! A12 A(5,4,6) 111.9514 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.8558 estimate D2E/DX2 ! ! A14 A(6,4,10) 111.8731 estimate D2E/DX2 ! ! A15 A(1,5,4) 103.0791 estimate D2E/DX2 ! ! A16 A(4,6,7) 109.769 estimate D2E/DX2 ! ! A17 A(4,6,8) 109.7702 estimate D2E/DX2 ! ! A18 A(4,6,9) 109.5858 estimate D2E/DX2 ! ! A19 A(7,6,8) 109.7482 estimate D2E/DX2 ! ! A20 A(7,6,9) 108.6494 estimate D2E/DX2 ! ! A21 A(8,6,9) 109.2985 estimate D2E/DX2 ! ! A22 A(1,12,13) 109.7141 estimate D2E/DX2 ! ! A23 A(1,12,14) 110.099 estimate D2E/DX2 ! ! A24 A(1,12,15) 109.5718 estimate D2E/DX2 ! ! A25 A(13,12,14) 109.4112 estimate D2E/DX2 ! ! A26 A(13,12,15) 108.4799 estimate D2E/DX2 ! ! A27 A(14,12,15) 109.5392 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -41.9454 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 74.6746 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -160.7069 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 48.494 estimate D2E/DX2 ! ! D5 D(11,1,5,4) -68.9336 estimate D2E/DX2 ! ! D6 D(12,1,5,4) 165.3879 estimate D2E/DX2 ! ! D7 D(2,1,12,13) -61.4257 estimate D2E/DX2 ! ! D8 D(2,1,12,14) 59.0422 estimate D2E/DX2 ! ! D9 D(2,1,12,15) 179.5781 estimate D2E/DX2 ! ! D10 D(5,1,12,13) -174.7716 estimate D2E/DX2 ! ! D11 D(5,1,12,14) -54.3038 estimate D2E/DX2 ! ! D12 D(5,1,12,15) 66.2321 estimate D2E/DX2 ! ! D13 D(11,1,12,13) 61.647 estimate D2E/DX2 ! ! D14 D(11,1,12,14) -177.8852 estimate D2E/DX2 ! ! D15 D(11,1,12,15) -57.3492 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 20.6592 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 7.9038 estimate D2E/DX2 ! ! D18 D(2,3,4,6) 129.0247 estimate D2E/DX2 ! ! D19 D(2,3,4,10) -109.1951 estimate D2E/DX2 ! ! D20 D(3,4,5,1) -33.9419 estimate D2E/DX2 ! ! D21 D(6,4,5,1) -153.8424 estimate D2E/DX2 ! ! D22 D(10,4,5,1) 81.2253 estimate D2E/DX2 ! ! D23 D(3,4,6,7) 176.4384 estimate D2E/DX2 ! ! D24 D(3,4,6,8) -62.8497 estimate D2E/DX2 ! ! D25 D(3,4,6,9) 57.1931 estimate D2E/DX2 ! ! D26 D(5,4,6,7) -66.2141 estimate D2E/DX2 ! ! D27 D(5,4,6,8) 54.4978 estimate D2E/DX2 ! ! D28 D(5,4,6,9) 174.5406 estimate D2E/DX2 ! ! D29 D(10,4,6,7) 57.5939 estimate D2E/DX2 ! ! D30 D(10,4,6,8) 178.3058 estimate D2E/DX2 ! ! D31 D(10,4,6,9) -61.6514 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= 83 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 1.420424 3 8 0 1.480797 0.000000 1.724484 4 6 0 2.090852 0.503803 0.485717 5 8 0 1.023563 0.919857 -0.322974 6 6 0 3.036703 1.636426 0.797731 7 1 0 3.535674 1.965697 -0.119746 8 1 0 2.481726 2.472099 1.237559 9 1 0 3.794769 1.295677 1.503994 10 1 0 2.611682 -0.349344 0.011085 11 1 0 0.273274 -0.997184 -0.384007 12 6 0 -1.346491 0.471351 -0.490435 13 1 0 -2.124404 -0.212799 -0.145223 14 1 0 -1.552863 1.475858 -0.113352 15 1 0 -1.354817 0.482319 -1.585917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420424 0.000000 3 O 2.273017 1.511692 0.000000 4 C 2.204859 2.345028 1.469873 0.000000 5 O 1.413553 2.221093 2.290695 1.402208 0.000000 6 C 3.540598 3.505311 2.440820 1.508251 2.412920 7 H 4.047134 4.328635 3.389346 2.142715 2.728696 8 H 3.715076 3.507659 2.711130 2.142950 2.640257 9 H 4.282645 4.010740 2.661176 2.137120 3.340454 10 H 2.634966 2.988170 2.082469 1.106526 2.060239 11 H 1.102958 2.079670 2.626447 2.512563 2.059540 12 C 1.508554 2.384658 3.622374 3.573409 2.417924 13 H 2.139969 2.647570 4.066763 4.322035 3.350255 14 H 2.145318 2.634770 3.841731 3.818434 2.644060 15 H 2.140863 3.332604 4.385441 4.020543 2.728215 6 7 8 9 10 6 C 0.000000 7 H 1.095059 0.000000 8 H 1.095352 1.791515 0.000000 9 H 1.090679 1.775554 1.782986 0.000000 10 H 2.177783 2.496055 3.079231 2.516856 0.000000 11 H 3.996116 4.414946 4.420708 4.606808 2.458444 12 C 4.714781 5.119180 4.652333 5.575824 4.073352 13 H 5.562897 6.064897 5.507921 6.327087 4.740632 14 H 4.681877 5.112063 4.369824 5.589762 4.548657 15 H 5.128273 5.316668 5.162393 6.060308 4.356052 11 12 13 14 15 11 H 0.000000 12 C 2.188963 0.000000 13 H 2.533996 1.091963 0.000000 14 H 3.086092 1.092619 1.783042 0.000000 15 H 2.506830 1.095568 1.775121 1.787397 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092203 -0.044456 0.362181 2 8 0 -0.715786 1.155595 -0.297965 3 8 0 0.753065 1.245069 0.047989 4 6 0 1.110314 -0.133924 0.410313 5 8 0 -0.010790 -0.914048 0.092948 6 6 0 2.335115 -0.569517 -0.354503 7 1 0 2.634012 -1.573244 -0.034582 8 1 0 2.119782 -0.572170 -1.428478 9 1 0 3.156151 0.119652 -0.153189 10 1 0 1.280470 -0.147678 1.503591 11 1 0 -1.162594 0.121662 1.450283 12 6 0 -2.378257 -0.553051 -0.240423 13 1 0 -3.170333 0.184304 -0.094450 14 1 0 -2.245328 -0.736411 -1.309312 15 1 0 -2.673896 -1.483366 0.256950 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7100622 2.0856222 1.6871540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.2158028169 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 2.86D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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) = -382.937669935 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19180 -19.18599 -19.15929 -10.29051 -10.28918 Alpha occ. eigenvalues -- -10.18361 -10.17755 -1.15152 -1.04056 -0.94455 Alpha occ. eigenvalues -- -0.76455 -0.75610 -0.63319 -0.62956 -0.55103 Alpha occ. eigenvalues -- -0.51553 -0.49867 -0.45575 -0.43836 -0.41523 Alpha occ. eigenvalues -- -0.40975 -0.40576 -0.39512 -0.38584 -0.37260 Alpha occ. eigenvalues -- -0.34777 -0.30385 -0.26059 Alpha virt. eigenvalues -- -0.03401 0.00540 0.01906 0.02062 0.04240 Alpha virt. eigenvalues -- 0.04488 0.05040 0.06005 0.06653 0.07549 Alpha virt. eigenvalues -- 0.07926 0.09408 0.09958 0.11126 0.11519 Alpha virt. eigenvalues -- 0.13619 0.14668 0.15633 0.15858 0.16878 Alpha virt. eigenvalues -- 0.18028 0.18368 0.19666 0.20215 0.20755 Alpha virt. eigenvalues -- 0.21732 0.22578 0.23060 0.23520 0.24445 Alpha virt. eigenvalues -- 0.24873 0.25040 0.26587 0.27576 0.28791 Alpha virt. eigenvalues -- 0.30469 0.31252 0.32459 0.32977 0.34813 Alpha virt. eigenvalues -- 0.37584 0.38418 0.42524 0.42851 0.43792 Alpha virt. eigenvalues -- 0.46118 0.46682 0.47510 0.50844 0.52875 Alpha virt. eigenvalues -- 0.52992 0.54030 0.56285 0.57811 0.58263 Alpha virt. eigenvalues -- 0.59321 0.63570 0.63886 0.64304 0.64928 Alpha virt. eigenvalues -- 0.69501 0.70121 0.70646 0.72463 0.74572 Alpha virt. eigenvalues -- 0.75993 0.82937 0.86541 0.88657 0.92579 Alpha virt. eigenvalues -- 0.92677 0.96074 0.96548 0.97635 0.99199 Alpha virt. eigenvalues -- 1.02632 1.03929 1.05773 1.07168 1.10429 Alpha virt. eigenvalues -- 1.10668 1.13767 1.14546 1.17529 1.18682 Alpha virt. eigenvalues -- 1.19921 1.21065 1.23146 1.25174 1.26992 Alpha virt. eigenvalues -- 1.29689 1.30624 1.36293 1.39600 1.44009 Alpha virt. eigenvalues -- 1.44419 1.46069 1.48546 1.52511 1.54246 Alpha virt. eigenvalues -- 1.56737 1.60321 1.64890 1.65974 1.70176 Alpha virt. eigenvalues -- 1.70670 1.76776 1.78519 1.81252 1.85791 Alpha virt. eigenvalues -- 1.86607 1.89220 1.94012 1.98358 2.03868 Alpha virt. eigenvalues -- 2.07979 2.14880 2.15799 2.17252 2.17648 Alpha virt. eigenvalues -- 2.18649 2.20606 2.21333 2.22323 2.26787 Alpha virt. eigenvalues -- 2.28319 2.32612 2.34376 2.35440 2.38222 Alpha virt. eigenvalues -- 2.40306 2.41557 2.43721 2.45489 2.49820 Alpha virt. eigenvalues -- 2.50827 2.58451 2.65087 2.68794 2.69503 Alpha virt. eigenvalues -- 2.69647 2.73728 2.79670 2.81043 2.85305 Alpha virt. eigenvalues -- 2.89545 3.15406 3.18580 3.24012 3.25191 Alpha virt. eigenvalues -- 3.26970 3.30006 3.34166 3.35824 3.36893 Alpha virt. eigenvalues -- 3.40416 3.43835 3.44239 3.47730 3.48250 Alpha virt. eigenvalues -- 3.48763 3.51438 3.53673 3.56468 3.58541 Alpha virt. eigenvalues -- 3.69990 3.72885 3.78893 3.83575 3.93468 Alpha virt. eigenvalues -- 4.04774 4.06696 4.20148 4.21577 4.22224 Alpha virt. eigenvalues -- 4.25547 4.44141 4.45895 4.93525 5.00754 Alpha virt. eigenvalues -- 5.06298 5.07601 5.37473 5.44402 5.46476 Alpha virt. eigenvalues -- 5.53191 5.77357 6.75901 6.91361 6.95421 Alpha virt. eigenvalues -- 6.99512 7.01270 7.04270 7.07831 7.09059 Alpha virt. eigenvalues -- 7.11348 7.14592 7.23353 7.33214 7.42638 Alpha virt. eigenvalues -- 7.48397 7.50704 23.83947 23.92360 23.98653 Alpha virt. eigenvalues -- 24.06757 49.89939 49.96611 50.01365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871005 0.358570 -0.113493 -0.241309 0.217090 0.045260 2 O 0.358570 8.005033 0.083032 -0.057416 -0.037650 0.002942 3 O -0.113493 0.083032 8.049989 0.332774 -0.018261 -0.104046 4 C -0.241309 -0.057416 0.332774 5.044968 0.224236 0.045766 5 O 0.217090 -0.037650 -0.018261 0.224236 8.250615 -0.067788 6 C 0.045260 0.002942 -0.104046 0.045766 -0.067788 5.388491 7 H -0.004810 -0.000991 0.007011 -0.016804 -0.005427 0.391224 8 H 0.006536 -0.000273 -0.000947 -0.060266 -0.000125 0.427595 9 H 0.001349 0.000044 -0.005128 -0.036269 0.008688 0.406622 10 H -0.004358 -0.000578 -0.069411 0.483739 -0.063286 -0.077523 11 H 0.441892 -0.049432 -0.005636 0.019256 -0.071050 -0.000339 12 C 0.188000 -0.107716 0.041268 0.002046 -0.077532 -0.031423 13 H -0.029651 -0.003797 -0.000372 0.000680 0.007965 0.000339 14 H -0.050013 0.000986 -0.001048 0.005942 -0.001981 0.000037 15 H -0.034228 0.007215 -0.000559 -0.003794 -0.004397 0.000455 7 8 9 10 11 12 1 C -0.004810 0.006536 0.001349 -0.004358 0.441892 0.188000 2 O -0.000991 -0.000273 0.000044 -0.000578 -0.049432 -0.107716 3 O 0.007011 -0.000947 -0.005128 -0.069411 -0.005636 0.041268 4 C -0.016804 -0.060266 -0.036269 0.483739 0.019256 0.002046 5 O -0.005427 -0.000125 0.008688 -0.063286 -0.071050 -0.077532 6 C 0.391224 0.427595 0.406622 -0.077523 -0.000339 -0.031423 7 H 0.550782 -0.025305 -0.027795 -0.002378 -0.000060 0.000775 8 H -0.025305 0.529499 -0.023839 0.006684 -0.000008 -0.000530 9 H -0.027795 -0.023839 0.544176 -0.003531 0.000084 -0.000181 10 H -0.002378 0.006684 -0.003531 0.629997 0.005334 -0.003503 11 H -0.000060 -0.000008 0.000084 0.005334 0.623572 -0.055997 12 C 0.000775 -0.000530 -0.000181 -0.003503 -0.055997 5.265640 13 H 0.000000 0.000004 -0.000001 0.000048 -0.003524 0.400888 14 H -0.000000 -0.000034 0.000002 -0.000012 0.006505 0.418602 15 H 0.000004 -0.000003 0.000000 -0.000062 -0.003635 0.407357 13 14 15 1 C -0.029651 -0.050013 -0.034228 2 O -0.003797 0.000986 0.007215 3 O -0.000372 -0.001048 -0.000559 4 C 0.000680 0.005942 -0.003794 5 O 0.007965 -0.001981 -0.004397 6 C 0.000339 0.000037 0.000455 7 H 0.000000 -0.000000 0.000004 8 H 0.000004 -0.000034 -0.000003 9 H -0.000001 0.000002 0.000000 10 H 0.000048 -0.000012 -0.000062 11 H -0.003524 0.006505 -0.003635 12 C 0.400888 0.418602 0.407357 13 H 0.537146 -0.024069 -0.026167 14 H -0.024069 0.523704 -0.024287 15 H -0.026167 -0.024287 0.543788 Mulliken charges: 1 1 C 0.348160 2 O -0.199968 3 O -0.195175 4 C 0.256454 5 O -0.361095 6 C -0.427612 7 H 0.133772 8 H 0.141014 9 H 0.135778 10 H 0.098839 11 H 0.093037 12 C -0.447692 13 H 0.140511 14 H 0.145666 15 H 0.138311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.441198 2 O -0.199968 3 O -0.195175 4 C 0.355293 5 O -0.361095 6 C -0.017048 12 C -0.023204 Electronic spatial extent (au): = 762.7365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2333 Y= -1.8576 Z= 1.1692 Tot= 2.2073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0258 YY= -47.9692 ZZ= -41.4265 XY= -0.2520 XZ= -0.1894 YZ= 0.5149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4480 YY= -6.4954 ZZ= 0.0473 XY= -0.2520 XZ= -0.1894 YZ= 0.5149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6958 YYY= -0.1764 ZZZ= 0.1222 XYY= -0.5753 XXY= -2.1845 XXZ= 0.6036 XZZ= -0.1190 YZZ= 0.4737 YYZ= 0.2417 XYZ= -0.4492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.8726 YYYY= -218.8889 ZZZZ= -91.6092 XXXY= 1.1900 XXXZ= 1.9799 YYYX= -0.7012 YYYZ= -3.4829 ZZZX= 0.9497 ZZZY= 0.4625 XXYY= -147.8650 XXZZ= -132.2754 YYZZ= -53.3474 XXYZ= -0.3130 YYXZ= -0.5130 ZZXY= 0.6076 N-N= 3.382158028169D+02 E-N=-1.574075593532D+03 KE= 3.813955941991D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002891366 0.004291517 0.002403738 2 8 0.019635871 -0.004170606 0.000088837 3 8 -0.017000417 0.002187347 -0.010789879 4 6 0.003763004 -0.001674985 0.003448659 5 8 0.000885380 -0.003170120 -0.000908103 6 6 -0.002614135 0.002180202 -0.000417880 7 1 -0.001012047 -0.000402058 0.001812109 8 1 0.001995309 -0.002524025 -0.001488257 9 1 0.000235415 0.000188715 -0.000046255 10 1 -0.002733029 0.002680086 0.003392609 11 1 -0.001348193 0.001468026 0.002185722 12 6 -0.000434101 -0.000081537 -0.001756488 13 1 0.000526110 0.000700947 -0.000324637 14 1 0.000655403 -0.001846132 -0.000744445 15 1 0.000336797 0.000172623 0.003144269 ------------------------------------------------------------------- Cartesian Forces: Max 0.019635871 RMS 0.004639542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017280271 RMS 0.002590108 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00653 0.00657 0.01123 0.02225 0.05165 Eigenvalues --- 0.05310 0.05884 0.05920 0.05980 0.05981 Eigenvalues --- 0.06375 0.06703 0.09855 0.10333 0.15941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16968 0.20492 0.21548 0.30063 Eigenvalues --- 0.31496 0.31527 0.32971 0.33357 0.33878 Eigenvalues --- 0.34177 0.34201 0.34234 0.34512 0.34587 Eigenvalues --- 0.34734 0.40129 0.41451 0.43265 RFO step: Lambda=-2.15333508D-03 EMin= 6.52790166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02880313 RMS(Int)= 0.00043769 Iteration 2 RMS(Cart)= 0.00069794 RMS(Int)= 0.00015986 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68421 -0.00398 0.00000 -0.00931 -0.00939 2.67482 R2 2.67123 -0.00072 0.00000 -0.00005 -0.00023 2.67100 R3 2.08429 -0.00242 0.00000 -0.00721 -0.00721 2.07707 R4 2.85075 -0.00140 0.00000 -0.00442 -0.00442 2.84634 R5 2.85668 -0.01728 0.00000 -0.05804 -0.05792 2.79877 R6 2.77766 -0.00591 0.00000 -0.01755 -0.01739 2.76027 R7 2.64979 -0.00085 0.00000 -0.00026 -0.00029 2.64950 R8 2.85018 -0.00132 0.00000 -0.00417 -0.00417 2.84601 R9 2.09103 -0.00481 0.00000 -0.01449 -0.01449 2.07654 R10 2.06936 -0.00210 0.00000 -0.00610 -0.00610 2.06326 R11 2.06992 -0.00353 0.00000 -0.01027 -0.01027 2.05965 R12 2.06109 0.00008 0.00000 0.00021 0.00021 2.06130 R13 2.06351 -0.00092 0.00000 -0.00263 -0.00263 2.06088 R14 2.06475 -0.00208 0.00000 -0.00598 -0.00598 2.05877 R15 2.07032 -0.00314 0.00000 -0.00914 -0.00914 2.06118 A1 1.80132 -0.00078 0.00000 0.01190 0.01137 1.81269 A2 1.92641 -0.00219 0.00000 -0.02215 -0.02211 1.90430 A3 1.90192 0.00242 0.00000 0.00755 0.00768 1.90960 A4 1.90644 0.00018 0.00000 0.00157 0.00160 1.90804 A5 1.94842 0.00043 0.00000 0.00473 0.00491 1.95333 A6 1.97191 -0.00015 0.00000 -0.00284 -0.00293 1.96899 A7 1.77332 0.00216 0.00000 0.01572 0.01527 1.78858 A8 1.81012 0.00410 0.00000 0.02103 0.02087 1.83098 A9 1.84610 -0.00192 0.00000 -0.00269 -0.00288 1.84323 A10 1.92125 0.00209 0.00000 0.00465 0.00482 1.92607 A11 1.86773 -0.00148 0.00000 -0.01659 -0.01663 1.85109 A12 1.95392 -0.00012 0.00000 -0.00143 -0.00133 1.95259 A13 1.91735 0.00063 0.00000 0.00558 0.00551 1.92286 A14 1.95255 0.00060 0.00000 0.00910 0.00907 1.96163 A15 1.79907 -0.00133 0.00000 0.01208 0.01120 1.81027 A16 1.91583 0.00008 0.00000 0.00008 0.00008 1.91591 A17 1.91585 0.00028 0.00000 0.00166 0.00166 1.91751 A18 1.91263 0.00035 0.00000 0.00260 0.00259 1.91523 A19 1.91547 -0.00029 0.00000 -0.00269 -0.00269 1.91278 A20 1.89629 -0.00020 0.00000 -0.00115 -0.00115 1.89514 A21 1.90762 -0.00021 0.00000 -0.00052 -0.00052 1.90710 A22 1.91487 0.00045 0.00000 0.00378 0.00378 1.91866 A23 1.92159 -0.00037 0.00000 -0.00294 -0.00295 1.91864 A24 1.91239 -0.00035 0.00000 -0.00255 -0.00256 1.90983 A25 1.90959 0.00005 0.00000 0.00102 0.00102 1.91060 A26 1.89333 0.00012 0.00000 0.00210 0.00210 1.89543 A27 1.91182 0.00012 0.00000 -0.00132 -0.00133 1.91049 D1 -0.73209 0.00151 0.00000 0.04715 0.04746 -0.68463 D2 1.30332 0.00032 0.00000 0.04537 0.04532 1.34864 D3 -2.80487 0.00032 0.00000 0.03205 0.03209 -2.77277 D4 0.84638 -0.00357 0.00000 -0.06230 -0.06245 0.78393 D5 -1.20312 -0.00073 0.00000 -0.04368 -0.04359 -1.24671 D6 2.88656 -0.00098 0.00000 -0.04455 -0.04452 2.84204 D7 -1.07208 0.00063 0.00000 0.01386 0.01373 -1.05835 D8 1.03048 0.00074 0.00000 0.01566 0.01553 1.04601 D9 3.13423 0.00043 0.00000 0.01056 0.01043 -3.13852 D10 -3.05034 -0.00007 0.00000 -0.00747 -0.00735 -3.05769 D11 -0.94778 0.00004 0.00000 -0.00566 -0.00555 -0.95333 D12 1.15597 -0.00027 0.00000 -0.01077 -0.01064 1.14532 D13 1.07594 -0.00052 0.00000 -0.01104 -0.01104 1.06490 D14 -3.10468 -0.00041 0.00000 -0.00924 -0.00924 -3.11392 D15 -1.00093 -0.00073 0.00000 -0.01435 -0.01434 -1.01527 D16 0.36057 -0.00028 0.00000 -0.01853 -0.01876 0.34181 D17 0.13795 -0.00032 0.00000 -0.01418 -0.01428 0.12367 D18 2.25191 -0.00046 0.00000 -0.01494 -0.01495 2.23696 D19 -1.90581 0.00059 0.00000 -0.01142 -0.01144 -1.91725 D20 -0.59240 0.00214 0.00000 0.04531 0.04553 -0.54687 D21 -2.68506 0.00087 0.00000 0.04215 0.04223 -2.64283 D22 1.41765 -0.00030 0.00000 0.02721 0.02724 1.44489 D23 3.07943 0.00044 0.00000 0.00238 0.00242 3.08185 D24 -1.09693 0.00030 0.00000 0.00016 0.00019 -1.09675 D25 0.99821 0.00042 0.00000 0.00216 0.00219 1.00040 D26 -1.15565 -0.00068 0.00000 0.00115 0.00111 -1.15455 D27 0.95117 -0.00081 0.00000 -0.00108 -0.00112 0.95004 D28 3.04631 -0.00069 0.00000 0.00092 0.00088 3.04719 D29 1.00520 0.00052 0.00000 0.01428 0.01429 1.01949 D30 3.11202 0.00039 0.00000 0.01205 0.01206 3.12408 D31 -1.07602 0.00051 0.00000 0.01405 0.01406 -1.06196 Item Value Threshold Converged? Maximum Force 0.017280 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.072917 0.001800 NO RMS Displacement 0.028789 0.001200 NO Predicted change in Energy=-1.113603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002245 -0.010109 -0.009595 2 8 0 0.026018 -0.030621 1.405510 3 8 0 1.477026 -0.009562 1.701524 4 6 0 2.102334 0.492703 0.480752 5 8 0 1.044077 0.881271 -0.352833 6 6 0 3.019207 1.644726 0.797553 7 1 0 3.527289 1.973167 -0.111335 8 1 0 2.444459 2.471764 1.214200 9 1 0 3.771460 1.328476 1.521383 10 1 0 2.637996 -0.359853 0.040633 11 1 0 0.242727 -1.013617 -0.388076 12 6 0 -1.339814 0.485611 -0.480585 13 1 0 -2.127378 -0.180429 -0.126361 14 1 0 -1.517718 1.491696 -0.102367 15 1 0 -1.359461 0.498539 -1.571062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415454 0.000000 3 O 2.258962 1.481043 0.000000 4 C 2.214415 2.332409 1.460673 0.000000 5 O 1.413430 2.227052 2.280661 1.402055 0.000000 6 C 3.534406 3.483615 2.435602 1.506046 2.409853 7 H 4.045945 4.309859 3.379534 2.138419 2.723399 8 H 3.690769 3.485309 2.707469 2.138148 2.635589 9 H 4.282836 3.986088 2.662184 2.137150 3.339356 10 H 2.659328 2.965420 2.056482 1.098859 2.058102 11 H 1.099140 2.056744 2.626414 2.545977 2.057670 12 C 1.506218 2.385236 3.597413 3.573877 2.419876 13 H 2.139611 2.646921 4.045007 4.325755 3.352107 14 H 2.138764 2.640883 3.804771 3.800367 2.645400 15 H 2.133341 3.325589 4.360463 4.024176 2.721683 6 7 8 9 10 6 C 0.000000 7 H 1.091832 0.000000 8 H 1.089919 1.782741 0.000000 9 H 1.090793 1.772291 1.778314 0.000000 10 H 2.176370 2.501383 3.071281 2.515515 0.000000 11 H 4.022604 4.448125 4.422985 4.645792 2.519626 12 C 4.688096 5.102731 4.597589 5.553685 4.099933 13 H 5.538243 6.050906 5.452790 6.307784 4.771673 14 H 4.627846 5.067938 4.288674 5.535215 4.551773 15 H 5.108503 5.309016 5.110881 6.048004 4.394776 11 12 13 14 15 11 H 0.000000 12 C 2.181898 0.000000 13 H 2.525885 1.090569 0.000000 14 H 3.075287 1.089452 1.779961 0.000000 15 H 2.500615 1.090730 1.771399 1.780020 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095802 -0.041096 0.361565 2 8 0 -0.704176 1.154660 -0.286745 3 8 0 0.739060 1.235631 0.035748 4 6 0 1.116447 -0.123830 0.413914 5 8 0 -0.007847 -0.916575 0.143220 6 6 0 2.320767 -0.571031 -0.372089 7 1 0 2.631294 -1.563487 -0.039369 8 1 0 2.079518 -0.600601 -1.434561 9 1 0 3.145584 0.123994 -0.209463 10 1 0 1.309069 -0.096140 1.495404 11 1 0 -1.197815 0.150583 1.439043 12 6 0 -2.366033 -0.556191 -0.262842 13 1 0 -3.161655 0.180972 -0.149195 14 1 0 -2.204843 -0.756199 -1.321578 15 1 0 -2.669715 -1.475960 0.238650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7030799 2.1012066 1.7012230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.3749518640 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 2.85D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004369 0.000071 -0.000372 Ang= 0.50 deg. 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) = -382.939024031 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001091122 -0.000107092 -0.000181990 2 8 0.008883988 0.001133128 0.001905844 3 8 -0.007741989 0.000017690 -0.002683985 4 6 0.000914502 -0.001154244 0.002899207 5 8 -0.001346884 -0.000522633 -0.000291517 6 6 -0.000514146 0.000158241 -0.000407072 7 1 0.000044148 0.000141632 0.000020957 8 1 0.000019330 -0.000040082 0.000008164 9 1 0.000126170 -0.000059090 -0.000070621 10 1 0.000319436 0.000550503 -0.000243182 11 1 -0.000204777 -0.000364959 -0.000761735 12 6 0.000516880 0.000042332 -0.000328181 13 1 0.000148181 0.000005458 0.000047511 14 1 -0.000072869 0.000118527 0.000049951 15 1 -0.000000848 0.000080588 0.000036651 ------------------------------------------------------------------- Cartesian Forces: Max 0.008883988 RMS 0.001927113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007312060 RMS 0.000968826 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-03 DEPred=-1.11D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8960D-01 Trust test= 1.22D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00655 0.01075 0.02098 0.05228 Eigenvalues --- 0.05364 0.05899 0.05909 0.05963 0.05980 Eigenvalues --- 0.06394 0.06934 0.09954 0.10524 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16163 0.16778 0.19183 0.21311 0.22707 Eigenvalues --- 0.31495 0.31537 0.33090 0.33508 0.33884 Eigenvalues --- 0.34187 0.34226 0.34438 0.34583 0.34734 Eigenvalues --- 0.35130 0.40512 0.41513 0.43912 RFO step: Lambda=-3.29705652D-04 EMin= 6.52515769D-03 Quartic linear search produced a step of 0.32777. Iteration 1 RMS(Cart)= 0.02199775 RMS(Int)= 0.00025648 Iteration 2 RMS(Cart)= 0.00037262 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67482 0.00055 -0.00308 0.00330 0.00025 2.67508 R2 2.67100 -0.00112 -0.00008 -0.00258 -0.00269 2.66831 R3 2.07707 0.00055 -0.00236 0.00345 0.00108 2.07816 R4 2.84634 -0.00038 -0.00145 -0.00085 -0.00229 2.84404 R5 2.79877 -0.00731 -0.01898 -0.02316 -0.04207 2.75669 R6 2.76027 -0.00104 -0.00570 -0.00140 -0.00710 2.75317 R7 2.64950 0.00075 -0.00009 0.00359 0.00342 2.65292 R8 2.84601 -0.00014 -0.00137 0.00015 -0.00122 2.84479 R9 2.07654 -0.00017 -0.00475 0.00183 -0.00292 2.07362 R10 2.06326 0.00005 -0.00200 0.00124 -0.00076 2.06250 R11 2.05965 -0.00004 -0.00337 0.00165 -0.00172 2.05793 R12 2.06130 0.00006 0.00007 0.00018 0.00025 2.06155 R13 2.06088 -0.00010 -0.00086 0.00009 -0.00077 2.06011 R14 2.05877 0.00014 -0.00196 0.00158 -0.00038 2.05838 R15 2.06118 -0.00004 -0.00300 0.00146 -0.00154 2.05964 A1 1.81269 -0.00109 0.00373 -0.01140 -0.00785 1.80484 A2 1.90430 0.00010 -0.00725 0.01316 0.00588 1.91017 A3 1.90960 0.00109 0.00252 0.00148 0.00408 1.91367 A4 1.90804 0.00047 0.00053 0.00344 0.00396 1.91200 A5 1.95333 -0.00024 0.00161 -0.00636 -0.00469 1.94864 A6 1.96899 -0.00037 -0.00096 -0.00059 -0.00158 1.96740 A7 1.78858 0.00148 0.00500 0.00428 0.00905 1.79763 A8 1.83098 0.00087 0.00684 -0.00074 0.00577 1.83675 A9 1.84323 -0.00058 -0.00094 -0.00084 -0.00202 1.84121 A10 1.92607 0.00051 0.00158 0.00260 0.00429 1.93036 A11 1.85109 0.00036 -0.00545 0.00927 0.00384 1.85494 A12 1.95259 -0.00023 -0.00044 -0.00509 -0.00542 1.94716 A13 1.92286 0.00020 0.00181 -0.00178 0.00002 1.92287 A14 1.96163 -0.00025 0.00297 -0.00320 -0.00028 1.96135 A15 1.81027 -0.00056 0.00367 0.00296 0.00611 1.81638 A16 1.91591 0.00019 0.00002 0.00151 0.00153 1.91744 A17 1.91751 -0.00003 0.00054 -0.00045 0.00009 1.91761 A18 1.91523 -0.00003 0.00085 -0.00078 0.00007 1.91530 A19 1.91278 -0.00008 -0.00088 -0.00006 -0.00094 1.91184 A20 1.89514 -0.00009 -0.00038 -0.00072 -0.00110 1.89404 A21 1.90710 0.00004 -0.00017 0.00050 0.00032 1.90742 A22 1.91866 -0.00020 0.00124 -0.00242 -0.00118 1.91747 A23 1.91864 0.00008 -0.00097 0.00108 0.00011 1.91875 A24 1.90983 0.00007 -0.00084 0.00125 0.00041 1.91024 A25 1.91060 0.00003 0.00033 -0.00037 -0.00003 1.91057 A26 1.89543 0.00008 0.00069 0.00040 0.00109 1.89652 A27 1.91049 -0.00005 -0.00044 0.00006 -0.00038 1.91011 D1 -0.68463 -0.00024 0.01555 -0.02151 -0.00581 -0.69044 D2 1.34864 -0.00021 0.01485 -0.01747 -0.00266 1.34598 D3 -2.77277 0.00011 0.01052 -0.00859 0.00196 -2.77081 D4 0.78393 -0.00098 -0.02047 -0.00226 -0.02293 0.76100 D5 -1.24671 -0.00075 -0.01429 -0.01310 -0.02742 -1.27413 D6 2.84204 -0.00044 -0.01459 -0.01031 -0.02494 2.81711 D7 -1.05835 -0.00048 0.00450 -0.01335 -0.00888 -1.06722 D8 1.04601 -0.00053 0.00509 -0.01466 -0.00960 1.03641 D9 -3.13852 -0.00050 0.00342 -0.01314 -0.00974 3.13492 D10 -3.05769 0.00032 -0.00241 0.00329 0.00091 -3.05678 D11 -0.95333 0.00028 -0.00182 0.00198 0.00019 -0.95314 D12 1.14532 0.00030 -0.00349 0.00350 0.00004 1.14537 D13 1.06490 0.00017 -0.00362 0.00411 0.00049 1.06539 D14 -3.11392 0.00013 -0.00303 0.00280 -0.00023 -3.11416 D15 -1.01527 0.00016 -0.00470 0.00432 -0.00038 -1.01565 D16 0.34181 0.00022 -0.00615 0.03394 0.02782 0.36962 D17 0.12367 -0.00021 -0.00468 -0.03304 -0.03776 0.08591 D18 2.23696 -0.00055 -0.00490 -0.03822 -0.04313 2.19382 D19 -1.91725 -0.00034 -0.00375 -0.03488 -0.03861 -1.95586 D20 -0.54687 0.00010 0.01492 0.01858 0.03355 -0.51332 D21 -2.64283 -0.00002 0.01384 0.01878 0.03261 -2.61021 D22 1.44489 0.00031 0.00893 0.02809 0.03697 1.48186 D23 3.08185 0.00043 0.00079 0.01180 0.01268 3.09453 D24 -1.09675 0.00044 0.00006 0.01240 0.01254 -1.08420 D25 1.00040 0.00045 0.00072 0.01224 0.01305 1.01345 D26 -1.15455 -0.00011 0.00036 0.00925 0.00952 -1.14502 D27 0.95004 -0.00010 -0.00037 0.00984 0.00939 0.95943 D28 3.04719 -0.00009 0.00029 0.00969 0.00989 3.05708 D29 1.01949 -0.00020 0.00468 0.00046 0.00514 1.02463 D30 3.12408 -0.00020 0.00395 0.00106 0.00501 3.12909 D31 -1.06196 -0.00018 0.00461 0.00090 0.00551 -1.05644 Item Value Threshold Converged? Maximum Force 0.007312 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.066814 0.001800 NO RMS Displacement 0.022090 0.001200 NO Predicted change in Energy=-2.593108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003491 -0.021715 -0.011363 2 8 0 0.046252 -0.023976 1.403578 3 8 0 1.476917 -0.029138 1.688553 4 6 0 2.110206 0.478409 0.478618 5 8 0 1.054931 0.850109 -0.369361 6 6 0 3.001619 1.648640 0.798260 7 1 0 3.506234 1.988740 -0.107784 8 1 0 2.409102 2.462954 1.212696 9 1 0 3.758336 1.347882 1.524239 10 1 0 2.665112 -0.363385 0.045536 11 1 0 0.220154 -1.032769 -0.385789 12 6 0 -1.330565 0.496981 -0.476427 13 1 0 -2.127602 -0.151261 -0.111781 14 1 0 -1.486216 1.508549 -0.103645 15 1 0 -1.357504 0.503741 -1.565989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415589 0.000000 3 O 2.249612 1.458780 0.000000 4 C 2.220012 2.316862 1.456915 0.000000 5 O 1.412008 2.219182 2.277313 1.403864 0.000000 6 C 3.526237 3.449384 2.435627 1.505400 2.406364 7 H 4.039856 4.278635 3.378873 2.138659 2.715472 8 H 3.668633 3.435741 2.702948 2.136967 2.633999 9 H 4.281674 3.959308 2.669842 2.136736 3.337948 10 H 2.684065 2.969496 2.055002 1.097314 2.058493 11 H 1.099713 2.061490 2.624809 2.569660 2.059697 12 C 1.505004 2.387769 3.584117 3.570904 2.413867 13 H 2.137386 2.652952 4.030964 4.324820 3.346282 14 H 2.137627 2.639850 3.789011 3.786088 2.638479 15 H 2.131965 3.326762 4.348556 4.025676 2.715093 6 7 8 9 10 6 C 0.000000 7 H 1.091430 0.000000 8 H 1.089009 1.781079 0.000000 9 H 1.090927 1.771371 1.777885 0.000000 10 H 2.174414 2.502696 3.068549 2.511998 0.000000 11 H 4.040851 4.472709 4.423429 4.672733 2.571368 12 C 4.660361 5.075024 4.550088 5.533860 4.120451 13 H 5.511508 6.026585 5.400930 6.290330 4.799984 14 H 4.579707 5.015491 4.221036 5.493736 4.556305 15 H 5.089442 5.290324 5.074143 6.036050 4.419317 11 12 13 14 15 11 H 0.000000 12 C 2.180156 0.000000 13 H 2.522716 1.090162 0.000000 14 H 3.074020 1.089249 1.779441 0.000000 15 H 2.498547 1.089916 1.771101 1.778948 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098717 -0.031702 0.365008 2 8 0 -0.682795 1.147746 -0.298169 3 8 0 0.733028 1.233792 0.042536 4 6 0 1.118873 -0.119326 0.420418 5 8 0 -0.012471 -0.913878 0.176324 6 6 0 2.302352 -0.578207 -0.388925 7 1 0 2.610795 -1.573261 -0.063425 8 1 0 2.039996 -0.605639 -1.445502 9 1 0 3.137293 0.108530 -0.242682 10 1 0 1.334841 -0.088624 1.495832 11 1 0 -1.222246 0.175727 1.437893 12 6 0 -2.356548 -0.555027 -0.274544 13 1 0 -3.152323 0.184872 -0.186550 14 1 0 -2.176142 -0.770716 -1.326873 15 1 0 -2.670083 -1.466598 0.234033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6792086 2.1165202 1.7168984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.1903911139 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 2.90D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002817 0.000053 0.001330 Ang= 0.36 deg. 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) = -382.939303181 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000248992 0.000214052 -0.000454224 2 8 -0.001443269 0.000528925 0.001177748 3 8 0.000276555 -0.001429639 -0.000114398 4 6 0.000670763 0.000962609 0.000862956 5 8 0.000007135 -0.000114152 -0.001126494 6 6 0.000434204 -0.000051559 -0.000279321 7 1 0.000139451 0.000183491 -0.000272627 8 1 -0.000323778 0.000389021 0.000273374 9 1 0.000080817 -0.000022306 -0.000003983 10 1 0.000633176 -0.000365018 -0.000134515 11 1 0.000090643 -0.000235287 -0.000041932 12 6 0.000007439 -0.000167298 0.000448318 13 1 -0.000253174 -0.000121030 -0.000002239 14 1 -0.000065073 0.000240879 0.000109481 15 1 -0.000005898 -0.000012690 -0.000442141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443269 RMS 0.000506198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056379 RMS 0.000339506 Search for a local minimum. Step number 3 out of a maximum of 83 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 1 2 3 DE= -2.79D-04 DEPred=-2.59D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.2341D-01 3.6009D-01 Trust test= 1.08D+00 RLast= 1.20D-01 DXMaxT set to 4.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00634 0.00653 0.00812 0.02120 0.05220 Eigenvalues --- 0.05370 0.05902 0.05905 0.05957 0.05982 Eigenvalues --- 0.06474 0.07072 0.09939 0.10513 0.15852 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16022 Eigenvalues --- 0.16052 0.16569 0.19693 0.22074 0.26755 Eigenvalues --- 0.31497 0.31687 0.33139 0.33503 0.33868 Eigenvalues --- 0.34187 0.34227 0.34462 0.34590 0.34734 Eigenvalues --- 0.35661 0.40628 0.42172 0.45029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18447286D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83409 -0.83409 Iteration 1 RMS(Cart)= 0.01694746 RMS(Int)= 0.00020929 Iteration 2 RMS(Cart)= 0.00021581 RMS(Int)= 0.00012686 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67508 0.00083 0.00021 0.00082 0.00114 2.67622 R2 2.66831 0.00077 -0.00224 0.00382 0.00164 2.66994 R3 2.07816 0.00025 0.00090 -0.00037 0.00054 2.07869 R4 2.84404 0.00023 -0.00191 0.00203 0.00012 2.84416 R5 2.75669 0.00106 -0.03509 0.02743 -0.00762 2.74907 R6 2.75317 0.00086 -0.00592 0.00657 0.00054 2.75371 R7 2.65292 0.00092 0.00285 0.00058 0.00333 2.65625 R8 2.84479 0.00052 -0.00102 0.00233 0.00131 2.84611 R9 2.07362 0.00065 -0.00244 0.00319 0.00076 2.07438 R10 2.06250 0.00035 -0.00063 0.00122 0.00059 2.06309 R11 2.05793 0.00057 -0.00143 0.00231 0.00088 2.05880 R12 2.06155 0.00006 0.00021 0.00003 0.00024 2.06179 R13 2.06011 0.00026 -0.00064 0.00114 0.00050 2.06061 R14 2.05838 0.00027 -0.00032 0.00073 0.00041 2.05879 R15 2.05964 0.00044 -0.00128 0.00186 0.00057 2.06022 A1 1.80484 0.00020 -0.00654 0.00603 -0.00056 1.80428 A2 1.91017 -0.00004 0.00490 -0.00593 -0.00111 1.90906 A3 1.91367 -0.00020 0.00340 -0.00305 0.00045 1.91412 A4 1.91200 -0.00013 0.00330 -0.00210 0.00118 1.91319 A5 1.94864 0.00013 -0.00391 0.00429 0.00042 1.94906 A6 1.96740 0.00005 -0.00132 0.00091 -0.00042 1.96699 A7 1.79763 -0.00047 0.00755 -0.01097 -0.00370 1.79393 A8 1.83675 0.00051 0.00481 -0.00135 0.00284 1.83960 A9 1.84121 -0.00042 -0.00168 0.00173 -0.00031 1.84090 A10 1.93036 0.00072 0.00358 0.00209 0.00579 1.93615 A11 1.85494 -0.00016 0.00321 -0.00562 -0.00234 1.85260 A12 1.94716 0.00000 -0.00452 0.00281 -0.00155 1.94561 A13 1.92287 0.00008 0.00001 -0.00003 0.00002 1.92289 A14 1.96135 -0.00023 -0.00023 -0.00118 -0.00150 1.95985 A15 1.81638 0.00031 0.00509 0.00111 0.00572 1.82209 A16 1.91744 0.00009 0.00128 -0.00037 0.00090 1.91834 A17 1.91761 -0.00006 0.00008 -0.00041 -0.00034 1.91727 A18 1.91530 0.00001 0.00006 0.00015 0.00021 1.91551 A19 1.91184 -0.00001 -0.00078 0.00040 -0.00038 1.91146 A20 1.89404 -0.00003 -0.00092 0.00059 -0.00033 1.89370 A21 1.90742 0.00001 0.00027 -0.00034 -0.00007 1.90735 A22 1.91747 0.00015 -0.00099 0.00206 0.00107 1.91855 A23 1.91875 0.00001 0.00009 -0.00013 -0.00003 1.91872 A24 1.91024 -0.00005 0.00034 -0.00086 -0.00052 1.90971 A25 1.91057 -0.00006 -0.00003 -0.00007 -0.00010 1.91047 A26 1.89652 -0.00006 0.00091 -0.00117 -0.00026 1.89627 A27 1.91011 0.00001 -0.00032 0.00016 -0.00016 1.90994 D1 -0.69044 0.00001 -0.00485 -0.00836 -0.01312 -0.70357 D2 1.34598 -0.00005 -0.00222 -0.01030 -0.01255 1.33343 D3 -2.77081 -0.00015 0.00163 -0.01517 -0.01352 -2.78433 D4 0.76100 -0.00008 -0.01912 0.00464 -0.01473 0.74627 D5 -1.27413 -0.00008 -0.02287 0.00928 -0.01368 -1.28781 D6 2.81711 -0.00014 -0.02080 0.00656 -0.01433 2.80278 D7 -1.06722 0.00009 -0.00740 0.00465 -0.00274 -1.06996 D8 1.03641 0.00012 -0.00801 0.00578 -0.00221 1.03421 D9 3.13492 0.00011 -0.00813 0.00536 -0.00276 3.13216 D10 -3.05678 -0.00011 0.00076 -0.00331 -0.00256 -3.05933 D11 -0.95314 -0.00008 0.00016 -0.00217 -0.00202 -0.95516 D12 1.14537 -0.00009 0.00003 -0.00260 -0.00257 1.14279 D13 1.06539 -0.00007 0.00041 -0.00453 -0.00413 1.06126 D14 -3.11416 -0.00004 -0.00020 -0.00339 -0.00360 -3.11776 D15 -1.01565 -0.00006 -0.00032 -0.00382 -0.00415 -1.01980 D16 0.36962 0.00034 0.02320 0.01243 0.03576 0.40538 D17 0.08591 -0.00059 -0.03150 -0.01350 -0.04505 0.04086 D18 2.19382 -0.00045 -0.03598 -0.00794 -0.04393 2.14990 D19 -1.95586 -0.00041 -0.03220 -0.01170 -0.04386 -1.99972 D20 -0.51332 0.00053 0.02798 0.00894 0.03690 -0.47642 D21 -2.61021 -0.00008 0.02720 0.00380 0.03095 -2.57927 D22 1.48186 0.00016 0.03083 0.00329 0.03402 1.51587 D23 3.09453 0.00011 0.01057 -0.00327 0.00744 3.10197 D24 -1.08420 0.00011 0.01046 -0.00327 0.00733 -1.07687 D25 1.01345 0.00009 0.01088 -0.00385 0.00716 1.02061 D26 -1.14502 0.00005 0.00794 0.00196 0.00977 -1.13525 D27 0.95943 0.00005 0.00783 0.00197 0.00966 0.96910 D28 3.05708 0.00003 0.00825 0.00138 0.00950 3.06658 D29 1.02463 -0.00002 0.00429 0.00319 0.00748 1.03211 D30 3.12909 -0.00002 0.00418 0.00319 0.00737 3.13646 D31 -1.05644 -0.00004 0.00460 0.00261 0.00720 -1.04924 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.047206 0.001800 NO RMS Displacement 0.016920 0.001200 NO Predicted change in Energy=-6.012250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002468 -0.026619 -0.010553 2 8 0 0.052941 -0.013786 1.404683 3 8 0 1.481548 -0.054118 1.676237 4 6 0 2.118797 0.468791 0.474608 5 8 0 1.064618 0.827264 -0.383288 6 6 0 2.991658 1.652250 0.799971 7 1 0 3.491590 2.005280 -0.104095 8 1 0 2.385480 2.455263 1.217905 9 1 0 3.752898 1.360642 1.525143 10 1 0 2.690033 -0.364259 0.044849 11 1 0 0.202789 -1.045421 -0.373742 12 6 0 -1.326946 0.504636 -0.474934 13 1 0 -2.131505 -0.129804 -0.101838 14 1 0 -1.468197 1.521718 -0.110889 15 1 0 -1.357706 0.501923 -1.564716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416193 0.000000 3 O 2.243590 1.454746 0.000000 4 C 2.227030 2.316394 1.457200 0.000000 5 O 1.412873 2.219841 2.278664 1.405625 0.000000 6 C 3.522898 3.431823 2.441304 1.506095 2.407112 7 H 4.038730 4.263490 3.383929 2.140153 2.712170 8 H 3.653437 3.401739 2.706318 2.137681 2.637969 9 H 4.283525 3.948828 2.680188 2.137593 3.339678 10 H 2.709257 2.987680 2.053789 1.097714 2.060340 11 H 1.099997 2.061436 2.611574 2.585271 2.061502 12 C 1.505065 2.388683 3.581533 3.574362 2.414967 13 H 2.138415 2.656100 4.027584 4.330783 3.348193 14 H 2.137819 2.639809 3.791843 3.783912 2.640383 15 H 2.131866 3.327643 4.344459 4.030635 2.714641 6 7 8 9 10 6 C 0.000000 7 H 1.091741 0.000000 8 H 1.089472 1.781473 0.000000 9 H 1.091053 1.771512 1.778320 0.000000 10 H 2.174281 2.505872 3.068961 2.509230 0.000000 11 H 4.053742 4.493963 4.421795 4.690222 2.612581 12 C 4.646799 5.060410 4.522473 5.526108 4.142616 13 H 5.498707 6.014798 5.369120 6.284481 4.829463 14 H 4.553791 4.983310 4.181870 5.473791 4.568593 15 H 5.082516 5.282913 5.056675 6.033482 4.441301 11 12 13 14 15 11 H 0.000000 12 C 2.180139 0.000000 13 H 2.522145 1.090427 0.000000 14 H 3.074327 1.089466 1.779770 0.000000 15 H 2.499568 1.090219 1.771400 1.779270 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100464 -0.024742 0.364169 2 8 0 -0.673541 1.142195 -0.315241 3 8 0 0.729784 1.235901 0.056492 4 6 0 1.123794 -0.117815 0.424787 5 8 0 -0.013739 -0.913081 0.202634 6 6 0 2.292011 -0.582612 -0.404403 7 1 0 2.598696 -1.581423 -0.087828 8 1 0 2.013060 -0.604121 -1.457338 9 1 0 3.134297 0.097474 -0.268636 10 1 0 1.360151 -0.086100 1.496284 11 1 0 -1.235557 0.203246 1.431766 12 6 0 -2.353028 -0.555992 -0.279322 13 1 0 -3.149297 0.185837 -0.210948 14 1 0 -2.162684 -0.788721 -1.326481 15 1 0 -2.672579 -1.459339 0.240708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6428892 2.1202197 1.7230640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.1940523736 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 2.97D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002259 -0.000287 0.000621 Ang= 0.27 deg. 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) = -382.939420008 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000036283 -0.000288054 -0.000046864 2 8 -0.002404733 0.001176889 0.000061607 3 8 0.001945201 -0.001940420 0.000493660 4 6 0.000216596 0.000863969 -0.000007572 5 8 -0.000169534 -0.000155247 -0.000705465 6 6 0.000054314 0.000102399 -0.000132492 7 1 -0.000020150 0.000083982 -0.000174380 8 1 -0.000139708 0.000246805 0.000156143 9 1 0.000001264 -0.000047595 -0.000020681 10 1 0.000388460 -0.000206342 0.000254336 11 1 0.000169983 0.000033520 0.000061380 12 6 0.000047047 0.000044390 0.000298523 13 1 -0.000033860 -0.000085826 -0.000016793 14 1 -0.000066401 0.000144203 0.000018061 15 1 -0.000024761 0.000027327 -0.000239464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404733 RMS 0.000615529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141169 RMS 0.000334903 Search for a local minimum. Step number 4 out of a maximum of 83 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 1 2 3 4 DE= -1.17D-04 DEPred=-6.01D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.2341D-01 3.3712D-01 Trust test= 1.94D+00 RLast= 1.12D-01 DXMaxT set to 4.90D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00006 0.00653 0.00675 0.02549 0.05293 Eigenvalues --- 0.05583 0.05899 0.05910 0.05957 0.05986 Eigenvalues --- 0.06475 0.07177 0.09955 0.10506 0.15818 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16036 Eigenvalues --- 0.16214 0.16727 0.21245 0.23596 0.30806 Eigenvalues --- 0.31497 0.32365 0.33258 0.33734 0.34127 Eigenvalues --- 0.34188 0.34226 0.34489 0.34637 0.34738 Eigenvalues --- 0.37723 0.41159 0.43159 1.39632 Eigenvalue 1 is 5.89D-05 Eigenvector: D17 D18 D19 D20 D16 1 0.40190 0.39417 0.39319 -0.32508 -0.32285 D22 D21 D4 D6 D1 1 -0.29849 -0.27590 0.12661 0.12483 0.12290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.00550003D-03. DIIS inversion failure, remove point 3. DidBck=F Rises=F En-DIIS coefs: 0.85874 0.00000 0.14126 Iteration 1 RMS(Cart)= 0.08366615 RMS(Int)= 0.04108359 Iteration 2 RMS(Cart)= 0.06337473 RMS(Int)= 0.00593939 Iteration 3 RMS(Cart)= 0.00288656 RMS(Int)= 0.00560633 Iteration 4 RMS(Cart)= 0.00000476 RMS(Int)= 0.00560632 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00560632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67622 0.00018 -0.00020 0.00883 0.01283 2.68905 R2 2.66994 0.00014 0.00015 0.01238 0.01583 2.68577 R3 2.07869 -0.00002 -0.00023 0.00390 0.00367 2.08237 R4 2.84416 0.00010 0.00031 0.00058 0.00089 2.84505 R5 2.74907 0.00214 0.00702 -0.06013 -0.05239 2.69668 R6 2.75371 0.00072 0.00093 0.00508 0.00105 2.75476 R7 2.65625 0.00049 -0.00095 0.02862 0.02451 2.68076 R8 2.84611 0.00021 -0.00001 0.01060 0.01058 2.85669 R9 2.07438 0.00026 0.00031 0.00565 0.00595 2.08033 R10 2.06309 0.00016 0.00002 0.00482 0.00484 2.06793 R11 2.05880 0.00032 0.00012 0.00740 0.00752 2.06632 R12 2.06179 0.00000 -0.00007 0.00188 0.00181 2.06360 R13 2.06061 0.00007 0.00004 0.00382 0.00385 2.06446 R14 2.05879 0.00015 -0.00000 0.00352 0.00351 2.06230 R15 2.06022 0.00024 0.00014 0.00478 0.00492 2.06514 A1 1.80428 0.00023 0.00119 -0.00805 -0.01071 1.79357 A2 1.90906 -0.00001 -0.00067 -0.00794 -0.01108 1.89798 A3 1.91412 -0.00021 -0.00064 0.00451 0.00842 1.92254 A4 1.91319 -0.00006 -0.00073 0.01075 0.00852 1.92170 A5 1.94906 -0.00013 0.00060 0.00101 0.00463 1.95368 A6 1.96699 0.00017 0.00028 -0.00106 -0.00093 1.96606 A7 1.79393 -0.00031 -0.00076 -0.03443 -0.04977 1.74417 A8 1.83960 -0.00033 -0.00122 0.01639 -0.01462 1.82498 A9 1.84090 0.00004 0.00033 -0.00325 -0.01765 1.82325 A10 1.93615 0.00042 -0.00142 0.05106 0.05492 1.99106 A11 1.85260 -0.00032 -0.00021 -0.02388 -0.02084 1.83175 A12 1.94561 -0.00029 0.00098 -0.01549 -0.00848 1.93714 A13 1.92289 0.00012 -0.00001 0.00301 0.00513 1.92802 A14 1.95985 0.00003 0.00025 -0.01075 -0.01340 1.94645 A15 1.82209 0.00032 -0.00167 0.04741 0.02437 1.84647 A16 1.91834 -0.00006 -0.00034 0.00645 0.00610 1.92444 A17 1.91727 0.00007 0.00003 -0.00158 -0.00155 1.91572 A18 1.91551 -0.00006 -0.00004 0.00117 0.00112 1.91663 A19 1.91146 -0.00002 0.00019 -0.00367 -0.00348 1.90797 A20 1.89370 0.00006 0.00020 -0.00206 -0.00186 1.89184 A21 1.90735 -0.00000 -0.00004 -0.00035 -0.00038 1.90696 A22 1.91855 -0.00005 0.00002 0.00732 0.00733 1.92588 A23 1.91872 0.00009 -0.00001 0.00091 0.00089 1.91961 A24 1.90971 0.00002 0.00002 -0.00385 -0.00383 1.90589 A25 1.91047 -0.00000 0.00002 -0.00042 -0.00042 1.91005 A26 1.89627 -0.00001 -0.00012 -0.00210 -0.00222 1.89405 A27 1.90994 -0.00005 0.00008 -0.00192 -0.00185 1.90809 D1 -0.70357 -0.00022 0.00268 -0.12360 -0.11606 -0.81963 D2 1.33343 -0.00017 0.00215 -0.11889 -0.11652 1.21691 D3 -2.78433 -0.00010 0.00163 -0.12253 -0.11955 -2.90388 D4 0.74627 0.00012 0.00532 -0.12388 -0.12626 0.62001 D5 -1.28781 0.00003 0.00581 -0.11536 -0.11170 -1.39952 D6 2.80278 -0.00005 0.00555 -0.12272 -0.12032 2.68246 D7 -1.06996 0.00001 0.00164 -0.02559 -0.02403 -1.09400 D8 1.03421 0.00003 0.00167 -0.02089 -0.01929 1.01491 D9 3.13216 0.00004 0.00177 -0.02510 -0.02341 3.10876 D10 -3.05933 -0.00008 0.00023 -0.01905 -0.01865 -3.07798 D11 -0.95516 -0.00005 0.00026 -0.01435 -0.01391 -0.96907 D12 1.14279 -0.00005 0.00036 -0.01856 -0.01802 1.12477 D13 1.06126 -0.00003 0.00051 -0.03326 -0.03285 1.02841 D14 -3.11776 -0.00001 0.00054 -0.02855 -0.02812 3.13731 D15 -1.01980 0.00000 0.00064 -0.03276 -0.03223 -1.05203 D16 0.40538 0.00042 -0.00898 0.32169 0.31095 0.71634 D17 0.04086 -0.00057 0.01170 -0.39942 -0.38736 -0.34650 D18 2.14990 -0.00066 0.01230 -0.39192 -0.37820 1.77169 D19 -1.99972 -0.00057 0.01165 -0.39040 -0.37614 -2.37586 D20 -0.47642 0.00041 -0.00995 0.32197 0.31067 -0.16575 D21 -2.57927 0.00003 -0.00898 0.27084 0.26003 -2.31924 D22 1.51587 0.00012 -0.01003 0.29388 0.27971 1.79558 D23 3.10197 -0.00004 -0.00284 0.05829 0.06097 -3.12025 D24 -1.07687 -0.00005 -0.00281 0.05682 0.05953 -1.01734 D25 1.02061 -0.00004 -0.00285 0.05614 0.05880 1.07941 D26 -1.13525 0.00010 -0.00273 0.07708 0.06885 -1.06640 D27 0.96910 0.00009 -0.00269 0.07562 0.06742 1.03651 D28 3.06658 0.00010 -0.00274 0.07493 0.06668 3.13326 D29 1.03211 0.00006 -0.00178 0.06112 0.05934 1.09145 D30 3.13646 0.00004 -0.00175 0.05966 0.05790 -3.08882 D31 -1.04924 0.00005 -0.00180 0.05897 0.05717 -0.99208 Item Value Threshold Converged? Maximum Force 0.002141 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.399425 0.001800 NO RMS Displacement 0.140517 0.001200 NO Predicted change in Energy=-6.786460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004195 -0.057615 -0.000503 2 8 0 0.138677 0.075528 1.409842 3 8 0 1.516299 -0.265484 1.559048 4 6 0 2.179944 0.391928 0.439922 5 8 0 1.139698 0.641940 -0.491635 6 6 0 2.893312 1.671891 0.811436 7 1 0 3.349231 2.122768 -0.075327 8 1 0 2.182589 2.377084 1.250988 9 1 0 3.683371 1.458866 1.534562 10 1 0 2.879506 -0.359817 0.043190 11 1 0 0.074077 -1.125384 -0.263674 12 6 0 -1.285005 0.569554 -0.460138 13 1 0 -2.138597 0.051718 -0.016620 14 1 0 -1.310344 1.622436 -0.174156 15 1 0 -1.356488 0.488348 -1.547594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422985 0.000000 3 O 2.182170 1.427022 0.000000 4 C 2.264939 2.282022 1.457758 0.000000 5 O 1.421251 2.222269 2.273883 1.418596 0.000000 6 C 3.463731 3.239518 2.491689 1.511695 2.415358 7 H 3.993611 4.087123 3.425576 2.151399 2.692248 8 H 3.498484 3.082203 2.742629 2.144453 2.671158 9 H 4.265264 3.807104 2.769511 2.144035 3.353076 10 H 2.891478 3.093445 2.040847 1.100865 2.077615 11 H 1.101941 2.060830 2.478255 2.689231 2.076282 12 C 1.505537 2.401616 3.552703 3.584345 2.425988 13 H 2.145640 2.687254 3.992694 4.355912 3.364702 14 H 2.140266 2.646060 3.815513 3.751446 2.657982 15 H 2.131437 3.339516 4.297951 4.057816 2.714698 6 7 8 9 10 6 C 0.000000 7 H 1.094303 0.000000 8 H 1.093449 1.784612 0.000000 9 H 1.092009 1.773177 1.782101 0.000000 10 H 2.172148 2.529410 3.071660 2.485558 0.000000 11 H 4.114450 4.616558 4.359738 4.789469 2.924157 12 C 4.504485 4.902723 4.268410 5.427197 4.296535 13 H 5.350771 5.865914 5.068215 6.187208 5.035304 14 H 4.317935 4.687401 3.847221 5.280498 4.640194 15 H 5.002659 5.194486 4.891262 5.986800 4.603653 11 12 13 14 15 11 H 0.000000 12 C 2.181402 0.000000 13 H 2.518438 1.092466 0.000000 14 H 3.078173 1.091324 1.782688 0.000000 15 H 2.509800 1.092823 1.773759 1.781745 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103736 0.041437 0.349301 2 8 0 -0.568872 1.077238 -0.466740 3 8 0 0.701629 1.252349 0.159004 4 6 0 1.154228 -0.101421 0.454843 5 8 0 -0.028288 -0.884533 0.426402 6 6 0 2.180639 -0.635074 -0.518252 7 1 0 2.459495 -1.659028 -0.251312 8 1 0 1.769964 -0.624496 -1.531596 9 1 0 3.078388 -0.014149 -0.486899 10 1 0 1.556747 -0.049074 1.478142 11 1 0 -1.320904 0.453758 1.347851 12 6 0 -2.318225 -0.560354 -0.306067 13 1 0 -3.104960 0.190453 -0.410086 14 1 0 -2.055875 -0.950339 -1.290989 15 1 0 -2.696038 -1.375084 0.316617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3359743 2.1679119 1.8006014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.9893381765 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.62D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999641 0.025549 -0.002462 0.007739 Ang= 3.07 deg. 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) = -382.940354486 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001007587 -0.000098444 0.002785286 2 8 -0.010881122 0.002483995 -0.006874583 3 8 0.017693634 -0.002170138 0.002257577 4 6 -0.000756806 -0.001716587 -0.002664261 5 8 -0.001274982 -0.002251050 -0.000414407 6 6 -0.003375440 0.000782142 0.002399791 7 1 -0.001509461 -0.001124712 0.000711546 8 1 0.001683563 -0.000646547 -0.000913676 9 1 -0.000417588 -0.000132495 -0.000139559 10 1 -0.002597317 0.000835747 0.002558063 11 1 0.000656435 0.002671683 0.000601866 12 6 0.000530575 0.001566441 -0.000880291 13 1 0.001516335 0.000034514 -0.000210009 14 1 -0.000235328 -0.000746368 -0.000624993 15 1 -0.000024912 0.000511822 0.001407649 ------------------------------------------------------------------- Cartesian Forces: Max 0.017693634 RMS 0.003584220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012166426 RMS 0.002089676 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.34D-04 DEPred=-6.79D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.54D-01 DXNew= 8.2341D-01 2.8613D+00 Trust test= 1.38D+00 RLast= 9.54D-01 DXMaxT set to 8.23D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00653 0.00670 0.03298 0.05254 Eigenvalues --- 0.05518 0.05858 0.05889 0.05942 0.05993 Eigenvalues --- 0.06201 0.07205 0.09982 0.10830 0.15623 Eigenvalues --- 0.15996 0.15999 0.16000 0.16007 0.16057 Eigenvalues --- 0.16168 0.16925 0.21151 0.23465 0.30777 Eigenvalues --- 0.31495 0.32403 0.33270 0.33848 0.34186 Eigenvalues --- 0.34214 0.34332 0.34488 0.34678 0.34763 Eigenvalues --- 0.37505 0.41599 0.44248 1.54083 RFO step: Lambda=-7.17845697D-04 EMin= 6.89383481D-04 Quartic linear search produced a step of -0.04068. Iteration 1 RMS(Cart)= 0.06952861 RMS(Int)= 0.00205613 Iteration 2 RMS(Cart)= 0.00329960 RMS(Int)= 0.00059949 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00059949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68905 -0.00339 -0.00052 0.00744 0.00761 2.69666 R2 2.68577 -0.00345 -0.00064 0.00686 0.00632 2.69209 R3 2.08237 -0.00269 -0.00015 -0.00090 -0.00105 2.08132 R4 2.84505 -0.00087 -0.00004 0.00008 0.00005 2.84510 R5 2.69668 0.01217 0.00213 0.00265 0.00499 2.70167 R6 2.75476 -0.00410 -0.00004 -0.00769 -0.00815 2.74661 R7 2.68076 0.00014 -0.00100 0.01239 0.01082 2.69158 R8 2.85669 -0.00215 -0.00043 0.00307 0.00264 2.85933 R9 2.08033 -0.00314 -0.00024 0.00099 0.00075 2.08108 R10 2.06793 -0.00167 -0.00020 0.00091 0.00072 2.06865 R11 2.06632 -0.00188 -0.00031 0.00273 0.00242 2.06874 R12 2.06360 -0.00037 -0.00007 0.00050 0.00043 2.06403 R13 2.06446 -0.00129 -0.00016 0.00088 0.00072 2.06518 R14 2.06230 -0.00088 -0.00014 0.00151 0.00136 2.06367 R15 2.06514 -0.00144 -0.00020 0.00199 0.00179 2.06693 A1 1.79357 -0.00011 0.00044 0.00309 0.00290 1.79647 A2 1.89798 -0.00017 0.00045 -0.00684 -0.00640 1.89158 A3 1.92254 0.00031 -0.00034 0.00482 0.00481 1.92734 A4 1.92170 -0.00028 -0.00035 -0.00400 -0.00441 1.91730 A5 1.95368 -0.00087 -0.00019 0.00057 0.00076 1.95444 A6 1.96606 0.00103 0.00004 0.00219 0.00215 1.96820 A7 1.74417 0.00155 0.00202 -0.01314 -0.01200 1.73217 A8 1.82498 -0.00524 0.00059 -0.01837 -0.02016 1.80482 A9 1.82325 0.00348 0.00072 -0.00707 -0.00808 1.81517 A10 1.99106 -0.00251 -0.00223 0.01436 0.01308 2.00415 A11 1.83175 -0.00153 0.00085 -0.00957 -0.00866 1.82310 A12 1.93714 -0.00222 0.00034 -0.00478 -0.00383 1.93331 A13 1.92802 0.00023 -0.00021 0.00501 0.00514 1.93316 A14 1.94645 0.00265 0.00055 0.00158 0.00181 1.94826 A15 1.84647 0.00093 -0.00099 0.01262 0.00852 1.85498 A16 1.92444 -0.00163 -0.00025 -0.00284 -0.00309 1.92135 A17 1.91572 0.00128 0.00006 0.00263 0.00269 1.91841 A18 1.91663 -0.00017 -0.00005 0.00130 0.00125 1.91789 A19 1.90797 -0.00009 0.00014 -0.00274 -0.00260 1.90538 A20 1.89184 0.00084 0.00008 0.00119 0.00126 1.89310 A21 1.90696 -0.00023 0.00002 0.00045 0.00046 1.90742 A22 1.92588 -0.00137 -0.00030 -0.00007 -0.00037 1.92551 A23 1.91961 0.00074 -0.00004 0.00276 0.00273 1.92233 A24 1.90589 0.00050 0.00016 -0.00032 -0.00016 1.90573 A25 1.91005 0.00033 0.00002 0.00017 0.00018 1.91023 A26 1.89405 0.00033 0.00009 -0.00083 -0.00074 1.89331 A27 1.90809 -0.00054 0.00008 -0.00178 -0.00171 1.90639 D1 -0.81963 0.00046 0.00472 -0.00363 0.00150 -0.81813 D2 1.21691 0.00001 0.00474 -0.00956 -0.00479 1.21212 D3 -2.90388 0.00139 0.00486 -0.00824 -0.00326 -2.90714 D4 0.62001 -0.00008 0.00514 -0.09264 -0.08778 0.53224 D5 -1.39952 0.00028 0.00454 -0.08467 -0.08005 -1.47957 D6 2.68246 -0.00020 0.00490 -0.08491 -0.08006 2.60240 D7 -1.09400 -0.00046 0.00098 -0.00934 -0.00853 -1.10253 D8 1.01491 -0.00046 0.00078 -0.00739 -0.00677 1.00814 D9 3.10876 -0.00035 0.00095 -0.00809 -0.00730 3.10146 D10 -3.07798 -0.00000 0.00076 -0.01635 -0.01544 -3.09342 D11 -0.96907 0.00000 0.00057 -0.01440 -0.01368 -0.98275 D12 1.12477 0.00011 0.00073 -0.01509 -0.01420 1.11057 D13 1.02841 0.00025 0.00134 -0.01317 -0.01182 1.01658 D14 3.13731 0.00026 0.00114 -0.01121 -0.01006 3.12725 D15 -1.05203 0.00036 0.00131 -0.01191 -0.01059 -1.06262 D16 0.71634 -0.00100 -0.01265 0.09835 0.08508 0.80142 D17 -0.34650 0.00105 0.01576 -0.15295 -0.13687 -0.48338 D18 1.77169 -0.00078 0.01539 -0.15542 -0.13967 1.63203 D19 -2.37586 -0.00005 0.01530 -0.15152 -0.13565 -2.51152 D20 -0.16575 0.00102 -0.01264 0.14835 0.13632 -0.02942 D21 -2.31924 0.00312 -0.01058 0.13812 0.12773 -2.19151 D22 1.79558 0.00113 -0.01138 0.13589 0.12445 1.92003 D23 -3.12025 -0.00090 -0.00248 0.03112 0.02922 -3.09103 D24 -1.01734 -0.00122 -0.00242 0.02760 0.02576 -0.99158 D25 1.07941 -0.00081 -0.00239 0.03060 0.02880 1.10821 D26 -1.06640 0.00032 -0.00280 0.02826 0.02485 -1.04155 D27 1.03651 -0.00000 -0.00274 0.02474 0.02138 1.05789 D28 3.13326 0.00040 -0.00271 0.02774 0.02442 -3.12550 D29 1.09145 0.00092 -0.00241 0.03241 0.03002 1.12147 D30 -3.08882 0.00059 -0.00236 0.02889 0.02655 -3.06227 D31 -0.99208 0.00100 -0.00233 0.03190 0.02959 -0.96248 Item Value Threshold Converged? Maximum Force 0.012166 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.210221 0.001800 NO RMS Displacement 0.069938 0.001200 NO Predicted change in Energy=-3.831178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009351 -0.078199 0.002776 2 8 0 0.185895 0.079499 1.410015 3 8 0 1.546646 -0.345034 1.519814 4 6 0 2.206612 0.353249 0.429242 5 8 0 1.175462 0.537903 -0.535809 6 6 0 2.830202 1.678677 0.808489 7 1 0 3.258536 2.159599 -0.076707 8 1 0 2.071345 2.336967 1.243489 9 1 0 3.629025 1.518817 1.536024 10 1 0 2.961165 -0.360219 0.062653 11 1 0 0.014037 -1.154842 -0.229319 12 6 0 -1.251290 0.609804 -0.449059 13 1 0 -2.124434 0.146966 0.017544 14 1 0 -1.216797 1.668999 -0.185464 15 1 0 -1.345288 0.511575 -1.534346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427010 0.000000 3 O 2.176208 1.429660 0.000000 4 C 2.279468 2.262775 1.453445 0.000000 5 O 1.424595 2.230607 2.267806 1.424321 0.000000 6 C 3.419501 3.148264 2.499781 1.513094 2.417989 7 H 3.946043 3.997284 3.428211 2.150681 2.679528 8 H 3.409431 2.945983 2.746778 2.148589 2.684239 9 H 4.243035 3.733987 2.794728 2.146340 3.357776 10 H 2.965860 3.116226 2.030865 1.101261 2.086509 11 H 1.101385 2.059259 2.462549 2.741427 2.075627 12 C 1.505563 2.408916 3.551988 3.576914 2.429366 13 H 2.145683 2.698360 3.996963 4.355457 3.368730 14 H 2.142796 2.653225 3.821115 3.718708 2.669274 15 H 2.132047 3.346710 4.292430 4.061617 2.711448 6 7 8 9 10 6 C 0.000000 7 H 1.094682 0.000000 8 H 1.094731 1.784321 0.000000 9 H 1.092236 1.774476 1.783623 0.000000 10 H 2.174975 2.541128 3.075868 2.479442 0.000000 11 H 4.127549 4.640644 4.312123 4.830427 3.066307 12 C 4.402555 4.783204 4.109466 5.346431 4.352881 13 H 5.245966 5.747690 4.889132 6.106558 5.111027 14 H 4.167282 4.503456 3.646912 5.144712 4.651307 15 H 4.928055 5.102537 4.766739 5.931736 4.675037 11 12 13 14 15 11 H 0.000000 12 C 2.182502 0.000000 13 H 2.515692 1.092848 0.000000 14 H 3.080739 1.092046 1.783704 0.000000 15 H 2.515513 1.093770 1.774364 1.782028 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104636 0.077920 0.343191 2 8 0 -0.521474 1.051996 -0.521365 3 8 0 0.713920 1.260217 0.167383 4 6 0 1.165458 -0.088883 0.464945 5 8 0 -0.038843 -0.844751 0.548693 6 6 0 2.103378 -0.685851 -0.561402 7 1 0 2.352727 -1.716216 -0.288452 8 1 0 1.629041 -0.680080 -1.548016 9 1 0 3.027700 -0.105375 -0.602087 10 1 0 1.644361 -0.006793 1.453220 11 1 0 -1.363308 0.568566 1.294718 12 6 0 -2.291011 -0.570022 -0.319686 13 1 0 -3.071887 0.170876 -0.508420 14 1 0 -1.989933 -1.029451 -1.263530 15 1 0 -2.696659 -1.340207 0.342580 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561257 2.2017691 1.8482308 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 341.3455328227 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.87D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999803 0.018771 -0.001856 0.006130 Ang= 2.27 deg. 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) = -382.940814760 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001098670 -0.000253515 0.003779281 2 8 -0.010445659 0.001752062 -0.007710270 3 8 0.017273047 0.000829152 0.001386699 4 6 -0.002199740 -0.003849121 -0.001919913 5 8 -0.001078215 -0.001861467 -0.000257417 6 6 -0.003631387 0.000570752 0.002969763 7 1 -0.001539524 -0.001409368 0.000977483 8 1 0.002224799 -0.001194596 -0.001255822 9 1 -0.000397991 -0.000052243 -0.000145237 10 1 -0.003598757 0.001432402 0.001776223 11 1 0.000383291 0.002902347 0.000237058 12 6 0.000334420 0.001746699 -0.000854667 13 1 0.001577452 0.000063331 -0.000317946 14 1 -0.000204416 -0.001184593 -0.000659644 15 1 0.000204011 0.000508158 0.001994408 ------------------------------------------------------------------- Cartesian Forces: Max 0.017273047 RMS 0.003625209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010354530 RMS 0.002154207 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.60D-04 DEPred=-3.83D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.3848D+00 1.1381D+00 Trust test= 1.20D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00653 0.00691 0.01179 0.05248 Eigenvalues --- 0.05528 0.05845 0.05885 0.05926 0.05993 Eigenvalues --- 0.06197 0.06780 0.09985 0.10215 0.15895 Eigenvalues --- 0.15961 0.15997 0.16000 0.16012 0.16050 Eigenvalues --- 0.16190 0.16806 0.21395 0.23310 0.28819 Eigenvalues --- 0.31492 0.31866 0.33186 0.33420 0.34186 Eigenvalues --- 0.34218 0.34440 0.34531 0.34729 0.35098 Eigenvalues --- 0.37795 0.39695 0.43126 1.15596 RFO step: Lambda=-2.98275599D-03 EMin= 2.74912788D-03 Quartic linear search produced a step of 0.21786. Iteration 1 RMS(Cart)= 0.09764611 RMS(Int)= 0.00362483 Iteration 2 RMS(Cart)= 0.00597590 RMS(Int)= 0.00135585 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00135583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69666 -0.00447 0.00166 -0.00003 0.00087 2.69753 R2 2.69209 -0.00395 0.00138 -0.00555 -0.00486 2.68723 R3 2.08132 -0.00289 -0.00023 -0.01095 -0.01117 2.07014 R4 2.84510 -0.00113 0.00001 -0.00224 -0.00223 2.84287 R5 2.70167 0.01035 0.00109 0.08762 0.08885 2.79052 R6 2.74661 -0.00615 -0.00178 -0.03270 -0.03357 2.71305 R7 2.69158 -0.00077 0.00236 0.01086 0.01360 2.70517 R8 2.85933 -0.00257 0.00058 -0.00691 -0.00633 2.85300 R9 2.08108 -0.00398 0.00016 -0.00959 -0.00942 2.07166 R10 2.06865 -0.00201 0.00016 -0.00602 -0.00587 2.06278 R11 2.06874 -0.00276 0.00053 -0.00503 -0.00450 2.06424 R12 2.06403 -0.00038 0.00009 -0.00098 -0.00089 2.06314 R13 2.06518 -0.00142 0.00016 -0.00343 -0.00327 2.06191 R14 2.06367 -0.00131 0.00030 -0.00155 -0.00125 2.06242 R15 2.06693 -0.00204 0.00039 -0.00272 -0.00233 2.06460 A1 1.79647 0.00037 0.00063 0.03552 0.03255 1.82902 A2 1.89158 0.00041 -0.00139 -0.00320 -0.00429 1.88730 A3 1.92734 -0.00065 0.00105 -0.00499 -0.00213 1.92521 A4 1.91730 -0.00017 -0.00096 -0.02589 -0.02665 1.89065 A5 1.95444 -0.00085 0.00017 -0.00704 -0.00525 1.94919 A6 1.96820 0.00088 0.00047 0.00771 0.00745 1.97566 A7 1.73217 0.00122 -0.00261 0.05358 0.04480 1.77697 A8 1.80482 -0.00464 -0.00439 0.00502 -0.00237 1.80245 A9 1.81517 0.00406 -0.00176 0.03062 0.02684 1.84201 A10 2.00415 -0.00374 0.00285 -0.04728 -0.04323 1.96092 A11 1.82310 -0.00090 -0.00189 -0.00329 -0.00501 1.81809 A12 1.93331 -0.00178 -0.00083 -0.01040 -0.01084 1.92247 A13 1.93316 -0.00028 0.00112 0.00054 0.00201 1.93517 A14 1.94826 0.00274 0.00039 0.03005 0.03016 1.97842 A15 1.85498 -0.00027 0.00186 0.03152 0.02725 1.88224 A16 1.92135 -0.00165 -0.00067 -0.02144 -0.02210 1.89925 A17 1.91841 0.00100 0.00059 0.01122 0.01176 1.93017 A18 1.91789 0.00003 0.00027 0.00517 0.00540 1.92329 A19 1.90538 0.00003 -0.00057 -0.00466 -0.00520 1.90018 A20 1.89310 0.00078 0.00028 0.00757 0.00787 1.90097 A21 1.90742 -0.00021 0.00010 0.00213 0.00213 1.90956 A22 1.92551 -0.00119 -0.00008 -0.01039 -0.01046 1.91504 A23 1.92233 0.00059 0.00059 0.00811 0.00870 1.93103 A24 1.90573 0.00028 -0.00004 0.00333 0.00328 1.90900 A25 1.91023 0.00034 0.00004 0.00156 0.00163 1.91186 A26 1.89331 0.00037 -0.00016 0.00097 0.00080 1.89411 A27 1.90639 -0.00040 -0.00037 -0.00365 -0.00404 1.90234 D1 -0.81813 0.00029 0.00033 0.16016 0.16155 -0.65658 D2 1.21212 0.00044 -0.00104 0.14665 0.14516 1.35728 D3 -2.90714 0.00139 -0.00071 0.15089 0.15020 -2.75694 D4 0.53224 0.00063 -0.01912 -0.13537 -0.15578 0.37646 D5 -1.47957 0.00005 -0.01744 -0.13875 -0.15549 -1.63506 D6 2.60240 -0.00033 -0.01744 -0.12387 -0.14159 2.46080 D7 -1.10253 -0.00044 -0.00186 0.00300 -0.00002 -1.10254 D8 1.00814 -0.00041 -0.00148 0.00349 0.00083 1.00897 D9 3.10146 -0.00035 -0.00159 0.00605 0.00330 3.10476 D10 -3.09342 0.00001 -0.00336 -0.03346 -0.03566 -3.12908 D11 -0.98275 0.00004 -0.00298 -0.03297 -0.03482 -1.01756 D12 1.11057 0.00009 -0.00309 -0.03041 -0.03235 1.07822 D13 1.01658 0.00023 -0.00258 0.00064 -0.00191 1.01467 D14 3.12725 0.00026 -0.00219 0.00112 -0.00107 3.12619 D15 -1.06262 0.00031 -0.00231 0.00368 0.00140 -1.06121 D16 0.80142 -0.00158 0.01854 -0.11853 -0.10266 0.69876 D17 -0.48338 0.00189 -0.02982 0.03947 0.01038 -0.47300 D18 1.63203 0.00035 -0.03043 0.02072 -0.00956 1.62247 D19 -2.51152 0.00089 -0.02955 0.02765 -0.00094 -2.51246 D20 -0.02942 0.00062 0.02970 0.07002 0.10047 0.07105 D21 -2.19151 0.00358 0.02783 0.11365 0.14198 -2.04953 D22 1.92003 0.00153 0.02711 0.08200 0.10942 2.02945 D23 -3.09103 -0.00094 0.00637 0.01676 0.02344 -3.06759 D24 -0.99158 -0.00130 0.00561 0.00454 0.01043 -0.98115 D25 1.10821 -0.00090 0.00627 0.01752 0.02414 1.13234 D26 -1.04155 0.00052 0.00541 0.01719 0.02212 -1.01944 D27 1.05789 0.00015 0.00466 0.00497 0.00910 1.06700 D28 -3.12550 0.00055 0.00532 0.01795 0.02281 -3.10269 D29 1.12147 0.00084 0.00654 0.03202 0.03874 1.16021 D30 -3.06227 0.00047 0.00578 0.01980 0.02573 -3.03654 D31 -0.96248 0.00087 0.00645 0.03278 0.03944 -0.92304 Item Value Threshold Converged? Maximum Force 0.010355 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.278761 0.001800 NO RMS Displacement 0.098919 0.001200 NO Predicted change in Energy=-1.798643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013916 -0.124377 -0.000349 2 8 0 0.200594 -0.021632 1.411129 3 8 0 1.631499 -0.358103 1.552104 4 6 0 2.237996 0.305540 0.432764 5 8 0 1.213802 0.390389 -0.563764 6 6 0 2.736459 1.686379 0.785105 7 1 0 3.115665 2.165318 -0.119529 8 1 0 1.926352 2.294551 1.193858 9 1 0 3.544772 1.620194 1.515997 10 1 0 3.035538 -0.376754 0.116194 11 1 0 -0.059650 -1.186545 -0.258121 12 6 0 -1.187684 0.673653 -0.427520 13 1 0 -2.086763 0.260016 0.031932 14 1 0 -1.077659 1.719944 -0.137196 15 1 0 -1.294372 0.615189 -1.513263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427472 0.000000 3 O 2.254178 1.476678 0.000000 4 C 2.306285 2.283692 1.435682 0.000000 5 O 1.422022 2.257555 2.282894 1.431517 0.000000 6 C 3.362740 3.120868 2.447269 1.509743 2.411953 7 H 3.857169 3.952633 3.371166 2.129344 2.639091 8 H 3.306774 2.896575 2.692925 2.152335 2.687525 9 H 4.220164 3.726945 2.752376 2.146945 3.357267 10 H 3.034383 3.136858 2.008360 1.096273 2.090352 11 H 1.095472 2.052108 2.612129 2.825388 2.049833 12 C 1.504383 2.406526 3.596001 3.551180 2.421970 13 H 2.135802 2.685799 4.064292 4.343534 3.356424 14 H 2.147505 2.657880 3.809403 3.649515 2.683370 15 H 2.132482 3.345524 4.347930 4.044815 2.691286 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.092349 1.776556 0.000000 9 H 1.091767 1.776581 1.782643 0.000000 10 H 2.189384 2.554235 3.086668 2.491298 0.000000 11 H 4.142491 4.619179 4.262683 4.900728 3.221190 12 C 4.230245 4.564946 3.866962 5.202820 4.385725 13 H 5.085790 5.542416 4.646988 5.980529 5.162417 14 H 3.924190 4.216947 3.335560 4.910180 4.623715 15 H 4.762094 4.877891 4.530102 5.796876 4.731512 11 12 13 14 15 11 H 0.000000 12 C 2.182084 0.000000 13 H 2.507161 1.091117 0.000000 14 H 3.081986 1.091383 1.782774 0.000000 15 H 2.519159 1.092538 1.772473 1.777923 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116018 0.117453 0.353507 2 8 0 -0.521361 1.082511 -0.514089 3 8 0 0.812384 1.255889 0.095536 4 6 0 1.178708 -0.080113 0.472481 5 8 0 -0.056799 -0.769530 0.690353 6 6 0 1.982369 -0.778713 -0.597758 7 1 0 2.164017 -1.808834 -0.285671 8 1 0 1.436619 -0.787199 -1.543966 9 1 0 2.941789 -0.276578 -0.736783 10 1 0 1.726284 0.047204 1.413632 11 1 0 -1.437997 0.631579 1.265681 12 6 0 -2.236768 -0.597395 -0.350821 13 1 0 -3.024562 0.113389 -0.605187 14 1 0 -1.873807 -1.080704 -1.259551 15 1 0 -2.655885 -1.357215 0.312997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9004761 2.2503752 1.8922818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.8364966824 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.80D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.022126 -0.004429 0.010779 Ang= 2.87 deg. 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) = -382.940319098 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.010807244 -0.006232824 0.004237692 2 8 0.007891689 0.006394095 -0.001739357 3 8 -0.011737281 -0.004334171 -0.004987872 4 6 -0.009935216 0.002722818 0.002652950 5 8 0.003724273 0.000457557 0.003041765 6 6 0.001945176 0.000953592 -0.002194119 7 1 0.000839935 0.001365654 0.000381626 8 1 0.000605995 -0.001887002 -0.000506761 9 1 -0.000080174 0.000078108 -0.000058744 10 1 -0.000906183 0.001801222 -0.001414206 11 1 -0.001992741 -0.000866077 -0.001308235 12 6 -0.001735410 0.000766748 0.000766597 13 1 -0.000361510 0.000379551 -0.000217131 14 1 0.000384729 -0.001133460 0.000097670 15 1 0.000549472 -0.000465810 0.001248125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011737281 RMS 0.003755475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010790529 RMS 0.002264005 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 4.96D-04 DEPred=-1.80D-03 R=-2.76D-01 Trust test=-2.76D-01 RLast= 4.69D-01 DXMaxT set to 5.69D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00654 0.00688 0.02581 0.05310 Eigenvalues --- 0.05519 0.05827 0.05845 0.05995 0.06016 Eigenvalues --- 0.06678 0.07497 0.09853 0.10681 0.15942 Eigenvalues --- 0.15994 0.16000 0.16004 0.16009 0.16117 Eigenvalues --- 0.16293 0.17051 0.21490 0.23469 0.30278 Eigenvalues --- 0.31488 0.32023 0.33005 0.33383 0.34186 Eigenvalues --- 0.34215 0.34363 0.34526 0.34728 0.34761 Eigenvalues --- 0.38303 0.40840 0.44625 1.10526 RFO step: Lambda=-4.12346890D-04 EMin= 2.76586654D-03 Quartic linear search produced a step of -0.59320. Iteration 1 RMS(Cart)= 0.03144763 RMS(Int)= 0.00111409 Iteration 2 RMS(Cart)= 0.00120230 RMS(Int)= 0.00038172 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00038172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69753 -0.00511 -0.00052 -0.00315 -0.00347 2.69407 R2 2.68723 -0.00239 0.00288 -0.00092 0.00258 2.68982 R3 2.07014 0.00128 0.00663 -0.00299 0.00364 2.07378 R4 2.84287 0.00015 0.00132 -0.00117 0.00016 2.84303 R5 2.79052 -0.01079 -0.05271 0.00561 -0.04729 2.74323 R6 2.71305 -0.00020 0.01991 -0.01871 0.00057 2.71361 R7 2.70517 -0.00783 -0.00807 0.00001 -0.00804 2.69713 R8 2.85300 0.00100 0.00376 -0.00030 0.00345 2.85646 R9 2.07166 -0.00137 0.00559 -0.00664 -0.00105 2.07061 R10 2.06278 0.00057 0.00348 -0.00174 0.00174 2.06453 R11 2.06424 -0.00169 0.00267 -0.00464 -0.00197 2.06227 R12 2.06314 -0.00010 0.00053 -0.00015 0.00037 2.06351 R13 2.06191 0.00006 0.00194 -0.00086 0.00108 2.06299 R14 2.06242 -0.00102 0.00074 -0.00227 -0.00152 2.06089 R15 2.06460 -0.00127 0.00138 -0.00320 -0.00182 2.06278 A1 1.82902 0.00183 -0.01931 0.00484 -0.01343 1.81559 A2 1.88730 0.00213 0.00254 0.00559 0.00786 1.89516 A3 1.92521 -0.00326 0.00127 -0.00903 -0.00816 1.91705 A4 1.89065 0.00197 0.01581 0.00248 0.01821 1.90886 A5 1.94919 -0.00127 0.00311 -0.00087 0.00172 1.95091 A6 1.97566 -0.00102 -0.00442 -0.00214 -0.00633 1.96933 A7 1.77697 -0.00299 -0.02658 -0.00723 -0.03292 1.74405 A8 1.80245 0.00078 0.00140 -0.01633 -0.01576 1.78670 A9 1.84201 -0.00073 -0.01592 0.00282 -0.01305 1.82896 A10 1.96092 0.00126 0.02564 0.00032 0.02546 1.98638 A11 1.81809 0.00053 0.00297 0.00008 0.00321 1.82130 A12 1.92247 0.00245 0.00643 0.00668 0.01322 1.93569 A13 1.93517 -0.00215 -0.00119 -0.01338 -0.01468 1.92050 A14 1.97842 -0.00149 -0.01789 0.00281 -0.01508 1.96334 A15 1.88224 -0.00276 -0.01617 -0.00821 -0.02248 1.85976 A16 1.89925 0.00261 0.01311 0.00030 0.01340 1.91265 A17 1.93017 -0.00207 -0.00698 -0.00274 -0.00970 1.92048 A18 1.92329 -0.00004 -0.00320 0.00273 -0.00047 1.92282 A19 1.90018 -0.00006 0.00308 -0.00159 0.00151 1.90169 A20 1.90097 -0.00094 -0.00467 0.00135 -0.00334 1.89762 A21 1.90956 0.00052 -0.00126 -0.00004 -0.00128 1.90828 A22 1.91504 0.00114 0.00621 0.00178 0.00799 1.92303 A23 1.93103 -0.00090 -0.00516 0.00011 -0.00506 1.92598 A24 1.90900 -0.00096 -0.00194 -0.00317 -0.00511 1.90389 A25 1.91186 -0.00003 -0.00097 0.00096 -0.00001 1.91185 A26 1.89411 -0.00001 -0.00048 0.00050 0.00003 1.89415 A27 1.90234 0.00077 0.00240 -0.00020 0.00219 1.90453 D1 -0.65658 -0.00453 -0.09583 0.00272 -0.09332 -0.74990 D2 1.35728 -0.00042 -0.08611 0.01042 -0.07560 1.28168 D3 -2.75694 -0.00238 -0.08910 0.00565 -0.08353 -2.84047 D4 0.37646 0.00237 0.09241 -0.04882 0.04358 0.42004 D5 -1.63506 -0.00186 0.09224 -0.05871 0.03313 -1.60193 D6 2.46080 -0.00110 0.08399 -0.05717 0.02670 2.48751 D7 -1.10254 -0.00007 0.00001 -0.00419 -0.00378 -1.10632 D8 1.00897 0.00005 -0.00049 -0.00175 -0.00184 1.00713 D9 3.10476 -0.00016 -0.00196 -0.00395 -0.00550 3.09925 D10 -3.12908 0.00048 0.02116 -0.00401 0.01675 -3.11233 D11 -1.01756 0.00060 0.02065 -0.00156 0.01869 -0.99887 D12 1.07822 0.00038 0.01919 -0.00377 0.01503 1.09325 D13 1.01467 -0.00040 0.00114 -0.00501 -0.00389 1.01078 D14 3.12619 -0.00027 0.00063 -0.00257 -0.00195 3.12424 D15 -1.06121 -0.00049 -0.00083 -0.00478 -0.00561 -1.06682 D16 0.69876 0.00391 0.06090 0.04202 0.10333 0.80209 D17 -0.47300 -0.00364 -0.00616 -0.07324 -0.07978 -0.55278 D18 1.62247 -0.00041 0.00567 -0.06313 -0.05767 1.56480 D19 -2.51246 -0.00116 0.00056 -0.05947 -0.05931 -2.57177 D20 0.07105 0.00017 -0.05960 0.07835 0.01795 0.08900 D21 -2.04953 -0.00225 -0.08422 0.07259 -0.01207 -2.06160 D22 2.02945 -0.00056 -0.06491 0.07382 0.00849 2.03794 D23 -3.06759 -0.00028 -0.01390 0.00999 -0.00386 -3.07145 D24 -0.98115 0.00002 -0.00619 0.00656 0.00042 -0.98073 D25 1.13234 -0.00071 -0.01432 0.00652 -0.00777 1.12457 D26 -1.01944 0.00120 -0.01312 0.01807 0.00501 -1.01443 D27 1.06700 0.00150 -0.00540 0.01465 0.00930 1.07629 D28 -3.10269 0.00077 -0.01353 0.01461 0.00110 -3.10159 D29 1.16021 -0.00083 -0.02298 0.00772 -0.01533 1.14487 D30 -3.03654 -0.00053 -0.01526 0.00430 -0.01104 -3.04759 D31 -0.92304 -0.00126 -0.02339 0.00425 -0.01924 -0.94229 Item Value Threshold Converged? Maximum Force 0.010791 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.125783 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-7.401302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021046 -0.112081 0.002054 2 8 0 0.218769 0.044930 1.405157 3 8 0 1.601495 -0.383829 1.512550 4 6 0 2.225648 0.314923 0.424330 5 8 0 1.211389 0.413402 -0.574998 6 6 0 2.749526 1.682737 0.797804 7 1 0 3.143680 2.179430 -0.091857 8 1 0 1.944836 2.289999 1.215718 9 1 0 3.552083 1.590815 1.532540 10 1 0 3.019973 -0.360616 0.087736 11 1 0 -0.050358 -1.183708 -0.223329 12 6 0 -1.196520 0.658070 -0.431327 13 1 0 -2.089241 0.252570 0.048672 14 1 0 -1.090328 1.712249 -0.172892 15 1 0 -1.311534 0.564869 -1.512817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425638 0.000000 3 O 2.203012 1.451653 0.000000 4 C 2.284933 2.249996 1.435983 0.000000 5 O 1.423389 2.245457 2.268395 1.427262 0.000000 6 C 3.361427 3.075064 2.469723 1.511571 2.421087 7 H 3.874362 3.918194 3.394518 2.141405 2.661959 8 H 3.308162 2.838227 2.712075 2.146177 2.695593 9 H 4.208380 3.676543 2.775683 2.148362 3.362568 10 H 3.010428 3.121988 2.010651 1.095719 2.075885 11 H 1.097397 2.057656 2.526203 2.800993 2.065536 12 C 1.504466 2.398261 3.562737 3.544169 2.424567 13 H 2.142068 2.685159 4.021129 4.331660 3.362884 14 H 2.143347 2.642712 3.805281 3.647587 2.673311 15 H 2.128113 3.335676 4.305649 4.040627 2.695846 6 7 8 9 10 6 C 0.000000 7 H 1.092500 0.000000 8 H 1.091304 1.777414 0.000000 9 H 1.091964 1.775366 1.781145 0.000000 10 H 2.180053 2.549390 3.074740 2.485696 0.000000 11 H 4.135042 4.640028 4.256559 4.874283 3.193928 12 C 4.258166 4.611627 3.904365 5.222644 4.368748 13 H 5.101004 5.578172 4.667643 5.984756 5.146027 14 H 3.960757 4.260474 3.387366 4.947244 4.610778 15 H 4.804248 4.947208 4.585294 5.829368 4.709591 11 12 13 14 15 11 H 0.000000 12 C 2.179242 0.000000 13 H 2.508770 1.091687 0.000000 14 H 3.077442 1.090578 1.782577 0.000000 15 H 2.512144 1.091575 1.772176 1.777867 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104790 0.116951 0.347167 2 8 0 -0.493931 1.043985 -0.547205 3 8 0 0.768111 1.257804 0.137504 4 6 0 1.168266 -0.080592 0.470099 5 8 0 -0.055133 -0.785519 0.678539 6 6 0 2.002143 -0.751317 -0.597433 7 1 0 2.206967 -1.784383 -0.306954 8 1 0 1.464890 -0.749978 -1.547329 9 1 0 2.951932 -0.226313 -0.718499 10 1 0 1.707107 0.024732 1.418338 11 1 0 -1.419113 0.656718 1.249461 12 6 0 -2.244980 -0.581868 -0.342061 13 1 0 -3.020762 0.137783 -0.610472 14 1 0 -1.891447 -1.089171 -1.240403 15 1 0 -2.675784 -1.318587 0.338519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9737984 2.2519608 1.9078598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.0948983569 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.88D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.019852 -0.002595 0.008746 Ang= 2.50 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.002507 0.001919 -0.002011 Ang= -0.43 deg. 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) = -382.941743922 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002591083 -0.000976577 0.003730355 2 8 -0.001376988 0.001663439 -0.004368665 3 8 0.002295092 -0.000364589 0.000055148 4 6 -0.001919300 -0.001369640 -0.001032533 5 8 -0.000137774 -0.000193924 0.001697953 6 6 -0.000828071 0.000374424 0.000201725 7 1 -0.000205152 -0.000149924 0.000369865 8 1 0.000589997 -0.000359661 -0.000238220 9 1 -0.000243206 -0.000224756 -0.000115986 10 1 -0.000476742 0.000661174 0.000259753 11 1 0.000103889 0.000498356 -0.000386528 12 6 -0.000909154 0.000701360 -0.000426794 13 1 0.000481236 0.000011277 -0.000169928 14 1 0.000056639 -0.000454640 -0.000128357 15 1 -0.000021550 0.000183682 0.000552212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368665 RMS 0.001206396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003602789 RMS 0.000687666 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 DE= -9.29D-04 DEPred=-7.40D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 9.5703D-01 1.0492D+00 Trust test= 1.26D+00 RLast= 3.50D-01 DXMaxT set to 9.57D-01 ITU= 1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00654 0.00684 0.02807 0.05310 Eigenvalues --- 0.05449 0.05836 0.05888 0.05952 0.06005 Eigenvalues --- 0.06578 0.07538 0.10003 0.10748 0.14798 Eigenvalues --- 0.15997 0.16000 0.16006 0.16039 0.16100 Eigenvalues --- 0.16277 0.16947 0.21241 0.23474 0.29570 Eigenvalues --- 0.31405 0.31815 0.32793 0.33340 0.34041 Eigenvalues --- 0.34186 0.34289 0.34497 0.34638 0.34742 Eigenvalues --- 0.37562 0.40845 0.44518 0.98078 RFO step: Lambda=-9.88464381D-05 EMin= 3.14031124D-03 Quartic linear search produced a step of 0.13055. Iteration 1 RMS(Cart)= 0.02464821 RMS(Int)= 0.00026136 Iteration 2 RMS(Cart)= 0.00040239 RMS(Int)= 0.00014088 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69407 -0.00360 -0.00034 -0.00661 -0.00684 2.68722 R2 2.68982 -0.00181 -0.00030 -0.00111 -0.00144 2.68838 R3 2.07378 -0.00041 -0.00098 -0.00026 -0.00124 2.07254 R4 2.84303 0.00059 -0.00027 0.00310 0.00283 2.84586 R5 2.74323 0.00109 0.00543 -0.00166 0.00379 2.74702 R6 2.71361 -0.00151 -0.00431 -0.00636 -0.01068 2.70294 R7 2.69713 -0.00193 0.00073 -0.00126 -0.00063 2.69650 R8 2.85646 -0.00051 -0.00038 0.00035 -0.00002 2.85643 R9 2.07061 -0.00083 -0.00137 -0.00081 -0.00218 2.06843 R10 2.06453 -0.00044 -0.00054 -0.00052 -0.00106 2.06347 R11 2.06227 -0.00073 -0.00085 -0.00092 -0.00176 2.06050 R12 2.06351 -0.00024 -0.00007 -0.00042 -0.00049 2.06303 R13 2.06299 -0.00047 -0.00029 -0.00051 -0.00080 2.06219 R14 2.06089 -0.00046 -0.00036 -0.00082 -0.00118 2.05971 R15 2.06278 -0.00056 -0.00054 -0.00067 -0.00121 2.06157 A1 1.81559 0.00020 0.00250 -0.00064 0.00163 1.81722 A2 1.89516 0.00063 0.00047 0.00478 0.00530 1.90046 A3 1.91705 -0.00067 -0.00134 -0.00286 -0.00415 1.91290 A4 1.90886 0.00014 -0.00110 -0.00133 -0.00247 1.90639 A5 1.95091 -0.00026 -0.00046 0.00187 0.00157 1.95248 A6 1.96933 0.00000 0.00015 -0.00160 -0.00150 1.96783 A7 1.74405 0.00026 0.00155 -0.00337 -0.00205 1.74200 A8 1.78670 -0.00151 -0.00237 -0.00698 -0.00978 1.77692 A9 1.82896 0.00073 0.00180 -0.00263 -0.00118 1.82778 A10 1.98638 -0.00083 -0.00232 -0.00194 -0.00403 1.98235 A11 1.82130 0.00012 -0.00024 0.00567 0.00544 1.82673 A12 1.93569 -0.00027 0.00031 0.00101 0.00143 1.93712 A13 1.92050 0.00004 -0.00165 -0.00074 -0.00233 1.91817 A14 1.96334 0.00027 0.00197 -0.00127 0.00064 1.96399 A15 1.85976 -0.00020 0.00062 -0.00219 -0.00236 1.85740 A16 1.91265 0.00011 -0.00114 0.00252 0.00138 1.91403 A17 1.92048 0.00015 0.00027 -0.00006 0.00021 1.92069 A18 1.92282 -0.00041 0.00064 -0.00244 -0.00180 1.92102 A19 1.90169 -0.00007 -0.00048 0.00006 -0.00043 1.90126 A20 1.89762 0.00015 0.00059 0.00033 0.00092 1.89854 A21 1.90828 0.00007 0.00011 -0.00037 -0.00026 1.90802 A22 1.92303 -0.00027 -0.00032 0.00048 0.00016 1.92320 A23 1.92598 -0.00012 0.00048 -0.00172 -0.00124 1.92473 A24 1.90389 0.00027 -0.00024 0.00121 0.00097 1.90486 A25 1.91185 0.00018 0.00021 0.00050 0.00071 1.91256 A26 1.89415 0.00002 0.00011 -0.00021 -0.00010 1.89405 A27 1.90453 -0.00007 -0.00024 -0.00024 -0.00049 1.90404 D1 -0.74990 -0.00081 0.00891 -0.00508 0.00397 -0.74593 D2 1.28168 -0.00027 0.00908 -0.00480 0.00434 1.28602 D3 -2.84047 -0.00028 0.00870 -0.00550 0.00327 -2.83720 D4 0.42004 0.00078 -0.01465 -0.01199 -0.02658 0.39346 D5 -1.60193 -0.00011 -0.01597 -0.01656 -0.03241 -1.63434 D6 2.48751 -0.00003 -0.01500 -0.01483 -0.02977 2.45774 D7 -1.10632 -0.00021 -0.00050 -0.00480 -0.00538 -1.11170 D8 1.00713 -0.00024 -0.00013 -0.00498 -0.00520 1.00194 D9 3.09925 -0.00023 -0.00029 -0.00558 -0.00595 3.09331 D10 -3.11233 0.00010 -0.00247 -0.00336 -0.00576 -3.11809 D11 -0.99887 0.00007 -0.00211 -0.00355 -0.00558 -1.00445 D12 1.09325 0.00008 -0.00226 -0.00414 -0.00633 1.08692 D13 1.01078 0.00012 -0.00076 -0.00182 -0.00256 1.00822 D14 3.12424 0.00009 -0.00039 -0.00200 -0.00238 3.12186 D15 -1.06682 0.00010 -0.00055 -0.00259 -0.00313 -1.06996 D16 0.80209 0.00022 0.00009 0.02018 0.02004 0.82213 D17 -0.55278 0.00031 -0.00906 -0.02681 -0.03582 -0.58860 D18 1.56480 -0.00001 -0.00878 -0.02847 -0.03717 1.52763 D19 -2.57177 -0.00008 -0.00787 -0.02727 -0.03501 -2.60678 D20 0.08900 0.00006 0.01546 0.02486 0.04051 0.12951 D21 -2.06160 0.00077 0.01696 0.02829 0.04532 -2.01628 D22 2.03794 0.00058 0.01539 0.02974 0.04516 2.08310 D23 -3.07145 -0.00016 0.00256 0.00812 0.01078 -3.06067 D24 -0.98073 -0.00008 0.00142 0.00973 0.01125 -0.96948 D25 1.12457 -0.00016 0.00214 0.00766 0.00991 1.13448 D26 -1.01443 0.00003 0.00354 0.00418 0.00760 -1.00683 D27 1.07629 0.00011 0.00240 0.00578 0.00806 1.08436 D28 -3.10159 0.00003 0.00312 0.00372 0.00672 -3.09487 D29 1.14487 0.00007 0.00306 0.00304 0.00610 1.15098 D30 -3.04759 0.00015 0.00192 0.00464 0.00657 -3.04102 D31 -0.94229 0.00007 0.00264 0.00257 0.00522 -0.93706 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.075527 0.001800 NO RMS Displacement 0.024802 0.001200 NO Predicted change in Energy=-5.798809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027175 -0.119016 0.004557 2 8 0 0.234907 0.051073 1.400998 3 8 0 1.613294 -0.399229 1.502993 4 6 0 2.231203 0.301950 0.420226 5 8 0 1.222991 0.375031 -0.586894 6 6 0 2.722856 1.681246 0.795232 7 1 0 3.106293 2.188615 -0.092397 8 1 0 1.904869 2.268848 1.213001 9 1 0 3.525737 1.605483 1.531076 10 1 0 3.040836 -0.356414 0.089887 11 1 0 -0.067440 -1.189895 -0.212477 12 6 0 -1.179984 0.671424 -0.426600 13 1 0 -2.076810 0.285140 0.060586 14 1 0 -1.051994 1.724088 -0.174585 15 1 0 -1.303468 0.575415 -1.506262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422016 0.000000 3 O 2.199909 1.453659 0.000000 4 C 2.282045 2.238314 1.430332 0.000000 5 O 1.422629 2.243430 2.262618 1.426927 0.000000 6 C 3.336585 3.035507 2.461794 1.511558 2.421996 7 H 3.849094 3.878682 3.386924 2.141978 2.660910 8 H 3.269246 2.782561 2.699583 2.145618 2.700209 9 H 4.188566 3.641795 2.770757 2.146859 3.361911 10 H 3.024201 3.123828 2.009125 1.094566 2.073066 11 H 1.096739 2.057843 2.528410 2.812414 2.062618 12 C 1.505963 2.393087 3.559779 3.534094 2.426486 13 H 2.143183 2.682448 4.020667 4.323030 3.363926 14 H 2.143299 2.633924 3.798223 3.627072 2.676848 15 H 2.129653 3.330720 4.302679 4.034852 2.695995 6 7 8 9 10 6 C 0.000000 7 H 1.091940 0.000000 8 H 1.090372 1.775928 0.000000 9 H 1.091707 1.775286 1.780010 0.000000 10 H 2.179606 2.552388 3.073078 2.482175 0.000000 11 H 4.128519 4.636952 4.229054 4.874939 3.232259 12 C 4.212454 4.559137 3.841403 5.181580 4.374761 13 H 5.052287 5.523692 4.595316 5.940890 5.157785 14 H 3.897675 4.184959 3.311374 4.886610 4.598879 15 H 4.767705 4.903816 4.533821 5.797213 4.721120 11 12 13 14 15 11 H 0.000000 12 C 2.179016 0.000000 13 H 2.507560 1.091266 0.000000 14 H 3.076049 1.089952 1.782169 0.000000 15 H 2.513556 1.090933 1.771251 1.776528 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100461 0.132490 0.345859 2 8 0 -0.477041 1.029074 -0.564974 3 8 0 0.779118 1.255219 0.130762 4 6 0 1.168302 -0.077907 0.473047 5 8 0 -0.059373 -0.762111 0.719621 6 6 0 1.966852 -0.770900 -0.607178 7 1 0 2.158573 -1.805647 -0.315844 8 1 0 1.410942 -0.764629 -1.545173 9 1 0 2.922688 -0.263264 -0.750382 10 1 0 1.729671 0.028392 1.406663 11 1 0 -1.428238 0.694343 1.228876 12 6 0 -2.233077 -0.581566 -0.343511 13 1 0 -3.003986 0.132075 -0.638939 14 1 0 -1.866791 -1.109054 -1.224186 15 1 0 -2.674183 -1.302368 0.346419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9387333 2.2697001 1.9344264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.7523278476 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.91D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999966 0.007571 -0.000921 0.003240 Ang= 0.95 deg. 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) = -382.941799806 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000730541 -0.000319769 0.002038873 2 8 -0.000929676 0.000431947 -0.002301646 3 8 0.001211872 -0.000820692 0.001414229 4 6 -0.001106322 -0.000087423 -0.001493060 5 8 0.000182449 0.000344849 0.000522819 6 6 -0.000042884 0.000287452 -0.000041044 7 1 -0.000001971 -0.000047541 0.000122965 8 1 0.000188326 -0.000103965 -0.000035233 9 1 -0.000024785 -0.000073507 0.000028154 10 1 -0.000154335 0.000107412 0.000183615 11 1 0.000049473 0.000058128 -0.000181028 12 6 -0.000370236 0.000255619 -0.000383464 13 1 0.000249337 -0.000061910 -0.000002761 14 1 0.000013332 -0.000044992 -0.000022542 15 1 0.000004879 0.000074392 0.000150122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301646 RMS 0.000664693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604452 RMS 0.000309535 Search for a local minimum. Step number 9 out of a maximum of 83 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 7 6 8 9 DE= -5.59D-05 DEPred=-5.80D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.6095D+00 3.5468D-01 Trust test= 9.64D-01 RLast= 1.18D-01 DXMaxT set to 9.57D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00466 0.00653 0.00718 0.02633 0.05210 Eigenvalues --- 0.05426 0.05840 0.05866 0.05946 0.06002 Eigenvalues --- 0.06710 0.07562 0.10018 0.10505 0.13180 Eigenvalues --- 0.15997 0.16004 0.16005 0.16044 0.16061 Eigenvalues --- 0.16307 0.16961 0.21106 0.23308 0.29893 Eigenvalues --- 0.31099 0.32303 0.32933 0.33538 0.33567 Eigenvalues --- 0.34188 0.34265 0.34480 0.34628 0.34750 Eigenvalues --- 0.35999 0.41347 0.43306 0.89602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.53933110D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61335 0.38665 Iteration 1 RMS(Cart)= 0.01026591 RMS(Int)= 0.00004229 Iteration 2 RMS(Cart)= 0.00005683 RMS(Int)= 0.00001425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 -0.00160 0.00265 -0.00807 -0.00544 2.68178 R2 2.68838 -0.00040 0.00056 -0.00201 -0.00146 2.68692 R3 2.07254 -0.00003 0.00048 -0.00015 0.00033 2.07286 R4 2.84586 0.00027 -0.00109 0.00260 0.00150 2.84736 R5 2.74702 0.00088 -0.00147 0.00199 0.00052 2.74754 R6 2.70294 0.00053 0.00413 -0.00275 0.00138 2.70431 R7 2.69650 -0.00082 0.00024 -0.00311 -0.00285 2.69365 R8 2.85643 0.00011 0.00001 0.00061 0.00062 2.85705 R9 2.06843 -0.00023 0.00084 -0.00140 -0.00056 2.06787 R10 2.06347 -0.00012 0.00041 -0.00069 -0.00028 2.06319 R11 2.06050 -0.00021 0.00068 -0.00158 -0.00090 2.05960 R12 2.06303 0.00001 0.00019 -0.00023 -0.00005 2.06298 R13 2.06219 -0.00018 0.00031 -0.00072 -0.00041 2.06178 R14 2.05971 -0.00005 0.00046 -0.00085 -0.00039 2.05932 R15 2.06157 -0.00016 0.00047 -0.00110 -0.00063 2.06093 A1 1.81722 0.00016 -0.00063 0.00126 0.00065 1.81787 A2 1.90046 0.00017 -0.00205 0.00539 0.00333 1.90379 A3 1.91290 -0.00012 0.00160 -0.00359 -0.00198 1.91092 A4 1.90639 0.00009 0.00095 -0.00094 0.00001 1.90641 A5 1.95248 -0.00026 -0.00061 0.00052 -0.00010 1.95238 A6 1.96783 -0.00001 0.00058 -0.00220 -0.00162 1.96622 A7 1.74200 0.00038 0.00079 0.00251 0.00331 1.74531 A8 1.77692 -0.00098 0.00378 -0.00282 0.00100 1.77792 A9 1.82778 0.00037 0.00046 0.00318 0.00368 1.83145 A10 1.98235 -0.00017 0.00156 -0.00404 -0.00252 1.97983 A11 1.82673 -0.00010 -0.00210 0.00341 0.00131 1.82804 A12 1.93712 -0.00014 -0.00055 0.00288 0.00233 1.93945 A13 1.91817 0.00008 0.00090 -0.00339 -0.00250 1.91567 A14 1.96399 -0.00001 -0.00025 -0.00184 -0.00208 1.96190 A15 1.85740 -0.00002 0.00091 -0.00149 -0.00051 1.85689 A16 1.91403 0.00006 -0.00053 0.00276 0.00222 1.91626 A17 1.92069 0.00006 -0.00008 -0.00061 -0.00069 1.91999 A18 1.92102 -0.00014 0.00070 -0.00199 -0.00129 1.91973 A19 1.90126 -0.00001 0.00017 0.00054 0.00071 1.90197 A20 1.89854 0.00002 -0.00036 -0.00002 -0.00038 1.89816 A21 1.90802 0.00000 0.00010 -0.00065 -0.00055 1.90746 A22 1.92320 -0.00027 -0.00006 -0.00060 -0.00066 1.92254 A23 1.92473 0.00001 0.00048 -0.00146 -0.00098 1.92376 A24 1.90486 0.00011 -0.00037 0.00095 0.00057 1.90543 A25 1.91256 0.00011 -0.00027 0.00057 0.00030 1.91286 A26 1.89405 0.00008 0.00004 0.00040 0.00043 1.89448 A27 1.90404 -0.00004 0.00019 0.00018 0.00037 1.90441 D1 -0.74593 -0.00038 -0.00153 0.00071 -0.00083 -0.74676 D2 1.28602 -0.00012 -0.00168 0.00270 0.00102 1.28704 D3 -2.83720 -0.00010 -0.00127 0.00118 -0.00009 -2.83729 D4 0.39346 0.00028 0.01028 0.00060 0.01086 0.40432 D5 -1.63434 -0.00004 0.01253 -0.00583 0.00669 -1.62766 D6 2.45774 0.00010 0.01151 -0.00265 0.00884 2.46658 D7 -1.11170 -0.00005 0.00208 -0.00202 0.00006 -1.11164 D8 1.00194 -0.00008 0.00201 -0.00265 -0.00063 1.00131 D9 3.09331 -0.00005 0.00230 -0.00273 -0.00042 3.09289 D10 -3.11809 -0.00002 0.00223 -0.00169 0.00053 -3.11756 D11 -1.00445 -0.00005 0.00216 -0.00231 -0.00016 -1.00462 D12 1.08692 -0.00002 0.00245 -0.00239 0.00005 1.08696 D13 1.00822 0.00008 0.00099 0.00083 0.00182 1.01004 D14 3.12186 0.00005 0.00092 0.00021 0.00113 3.12298 D15 -1.06996 0.00008 0.00121 0.00013 0.00134 -1.06862 D16 0.82213 -0.00009 -0.00775 -0.00322 -0.01094 0.81119 D17 -0.58860 0.00034 0.01385 0.00391 0.01776 -0.57085 D18 1.52763 0.00032 0.01437 0.00728 0.02164 1.54927 D19 -2.60678 0.00013 0.01354 0.00494 0.01845 -2.58832 D20 0.12951 0.00003 -0.01566 -0.00115 -0.01684 0.11267 D21 -2.01628 0.00008 -0.01752 0.00012 -0.01742 -2.03370 D22 2.08310 0.00013 -0.01746 0.00289 -0.01459 2.06851 D23 -3.06067 -0.00021 -0.00417 -0.00203 -0.00621 -3.06687 D24 -0.96948 -0.00014 -0.00435 -0.00001 -0.00437 -0.97385 D25 1.13448 -0.00019 -0.00383 -0.00249 -0.00633 1.12815 D26 -1.00683 0.00005 -0.00294 0.00136 -0.00157 -1.00840 D27 1.08436 0.00012 -0.00312 0.00337 0.00026 1.08462 D28 -3.09487 0.00007 -0.00260 0.00090 -0.00169 -3.09656 D29 1.15098 0.00005 -0.00236 -0.00226 -0.00462 1.14635 D30 -3.04102 0.00012 -0.00254 -0.00025 -0.00279 -3.04381 D31 -0.93706 0.00007 -0.00202 -0.00272 -0.00474 -0.94181 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.031842 0.001800 NO RMS Displacement 0.010263 0.001200 NO Predicted change in Energy=-1.776009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026367 -0.117588 0.003783 2 8 0 0.227393 0.051736 1.398370 3 8 0 1.608950 -0.387459 1.509444 4 6 0 2.226937 0.307151 0.421535 5 8 0 1.219050 0.386960 -0.583259 6 6 0 2.733208 1.681716 0.795774 7 1 0 3.122657 2.186263 -0.090662 8 1 0 1.921719 2.276767 1.214431 9 1 0 3.534882 1.596564 1.531870 10 1 0 3.030283 -0.356691 0.087809 11 1 0 -0.060828 -1.188192 -0.218524 12 6 0 -1.186343 0.665500 -0.427994 13 1 0 -2.080689 0.271012 0.056682 14 1 0 -1.065930 1.717900 -0.172073 15 1 0 -1.307190 0.572122 -1.507846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419139 0.000000 3 O 2.201003 1.453936 0.000000 4 C 2.279786 2.240004 1.431061 0.000000 5 O 1.421857 2.241118 2.265205 1.425418 0.000000 6 C 3.345404 3.049437 2.460644 1.511884 2.422973 7 H 3.860526 3.893068 3.387579 2.143764 2.665308 8 H 3.284959 2.802737 2.698695 2.145047 2.701259 9 H 4.193213 3.652916 2.765151 2.146194 3.361546 10 H 3.014588 3.120989 2.010517 1.094269 2.069762 11 H 1.096912 2.057873 2.532826 2.807061 2.062092 12 C 1.506760 2.389762 3.560345 3.535618 2.426439 13 H 2.143244 2.678703 4.019644 4.323201 3.363219 14 H 2.143141 2.629653 3.796712 3.631192 2.676118 15 H 2.130516 3.327437 4.304499 4.035192 2.696486 6 7 8 9 10 6 C 0.000000 7 H 1.091790 0.000000 8 H 1.089895 1.775869 0.000000 9 H 1.091682 1.774904 1.779252 0.000000 10 H 2.178204 2.550882 3.071366 2.480954 0.000000 11 H 4.131805 4.640891 4.241437 4.873179 3.215618 12 C 4.230034 4.581921 3.867014 5.195952 4.369309 13 H 5.070498 5.546594 4.624144 5.955493 5.149467 14 H 3.920649 4.215479 3.340775 4.907710 4.598959 15 H 4.781494 4.923151 4.554389 5.808185 4.714073 11 12 13 14 15 11 H 0.000000 12 C 2.178723 0.000000 13 H 2.506961 1.091048 0.000000 14 H 3.075346 1.089743 1.782007 0.000000 15 H 2.512862 1.090598 1.771078 1.776317 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100954 0.126549 0.347738 2 8 0 -0.485254 1.032169 -0.554880 3 8 0 0.776587 1.254742 0.132251 4 6 0 1.166081 -0.079738 0.471948 5 8 0 -0.058173 -0.771819 0.704421 6 6 0 1.981003 -0.760653 -0.604180 7 1 0 2.180397 -1.795225 -0.317981 8 1 0 1.434305 -0.752853 -1.547012 9 1 0 2.933146 -0.242919 -0.735114 10 1 0 1.717775 0.021897 1.411483 11 1 0 -1.426110 0.675226 1.240174 12 6 0 -2.237230 -0.579571 -0.345512 13 1 0 -3.009197 0.137840 -0.627955 14 1 0 -1.874194 -1.094815 -1.234483 15 1 0 -2.674799 -1.309413 0.336594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9641710 2.2631303 1.9261876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6935902941 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.89D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003753 0.000456 -0.001300 Ang= -0.46 deg. 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) = -382.941816111 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000188853 -0.000377604 0.000954368 2 8 -0.000750001 0.000726648 -0.000860242 3 8 0.000680265 -0.001242831 0.000697630 4 6 0.000216705 0.000357127 -0.001460161 5 8 -0.000029712 0.000527773 0.000553509 6 6 -0.000178234 0.000045934 -0.000078588 7 1 -0.000042723 -0.000074311 -0.000019676 8 1 -0.000073490 0.000161250 0.000062786 9 1 -0.000016670 -0.000080754 0.000023837 10 1 0.000147114 -0.000150895 0.000410497 11 1 0.000133059 -0.000017726 0.000002008 12 6 -0.000011770 0.000083217 -0.000274241 13 1 0.000135853 -0.000079459 0.000034050 14 1 -0.000013867 0.000089048 -0.000002372 15 1 -0.000007676 0.000032584 -0.000043404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460161 RMS 0.000440879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939534 RMS 0.000212410 Search for a local minimum. Step number 10 out of a maximum of 83 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 7 6 8 9 10 DE= -1.63D-05 DEPred=-1.78D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.6095D+00 1.5217D-01 Trust test= 9.18D-01 RLast= 5.07D-02 DXMaxT set to 9.57D-01 ITU= 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00478 0.00651 0.00719 0.03118 0.05095 Eigenvalues --- 0.05690 0.05827 0.05881 0.05932 0.06010 Eigenvalues --- 0.07145 0.07653 0.09846 0.10184 0.13465 Eigenvalues --- 0.15985 0.15999 0.16020 0.16060 0.16077 Eigenvalues --- 0.16332 0.17044 0.21097 0.23730 0.28638 Eigenvalues --- 0.30111 0.31888 0.33191 0.33248 0.34185 Eigenvalues --- 0.34241 0.34464 0.34507 0.34671 0.34827 Eigenvalues --- 0.35929 0.42202 0.42774 0.77238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-9.57804673D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93417 0.08881 -0.02298 Iteration 1 RMS(Cart)= 0.00102130 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68178 -0.00064 0.00020 -0.00231 -0.00211 2.67967 R2 2.68692 0.00001 0.00006 0.00053 0.00059 2.68751 R3 2.07286 0.00001 -0.00005 0.00046 0.00041 2.07327 R4 2.84736 0.00006 -0.00003 0.00084 0.00081 2.84817 R5 2.74754 0.00094 0.00005 0.00089 0.00094 2.74848 R6 2.70431 0.00071 -0.00034 0.00186 0.00153 2.70584 R7 2.69365 -0.00040 0.00017 -0.00083 -0.00066 2.69299 R8 2.85705 -0.00006 -0.00004 0.00062 0.00058 2.85762 R9 2.06787 0.00007 -0.00001 0.00051 0.00050 2.06836 R10 2.06319 -0.00003 -0.00001 0.00007 0.00006 2.06324 R11 2.05960 0.00017 0.00002 0.00046 0.00048 2.06008 R12 2.06298 0.00001 -0.00001 0.00013 0.00012 2.06310 R13 2.06178 -0.00007 0.00001 -0.00001 -0.00000 2.06178 R14 2.05932 0.00008 -0.00000 0.00025 0.00025 2.05956 R15 2.06093 0.00004 0.00001 0.00016 0.00018 2.06111 A1 1.81787 0.00002 -0.00001 -0.00006 -0.00007 1.81780 A2 1.90379 -0.00001 -0.00010 0.00089 0.00080 1.90459 A3 1.91092 0.00015 0.00003 0.00062 0.00066 1.91158 A4 1.90641 0.00009 -0.00006 -0.00033 -0.00039 1.90602 A5 1.95238 -0.00029 0.00004 -0.00031 -0.00027 1.95210 A6 1.96622 0.00004 0.00007 -0.00072 -0.00065 1.96557 A7 1.74531 0.00009 -0.00027 -0.00049 -0.00076 1.74456 A8 1.77792 -0.00053 -0.00029 -0.00091 -0.00119 1.77672 A9 1.83145 0.00002 -0.00027 -0.00065 -0.00092 1.83054 A10 1.97983 0.00015 0.00007 0.00002 0.00009 1.97993 A11 1.82804 -0.00023 0.00004 -0.00052 -0.00048 1.82756 A12 1.93945 -0.00031 -0.00012 0.00018 0.00005 1.93950 A13 1.91567 0.00030 0.00011 0.00175 0.00186 1.91754 A14 1.96190 0.00008 0.00015 -0.00074 -0.00059 1.96131 A15 1.85689 0.00021 -0.00002 0.00000 -0.00002 1.85688 A16 1.91626 -0.00012 -0.00011 0.00035 0.00023 1.91649 A17 1.91999 0.00017 0.00005 0.00036 0.00041 1.92041 A18 1.91973 -0.00012 0.00004 -0.00079 -0.00075 1.91898 A19 1.90197 -0.00001 -0.00006 0.00025 0.00020 1.90217 A20 1.89816 0.00010 0.00005 -0.00002 0.00002 1.89819 A21 1.90746 -0.00001 0.00003 -0.00015 -0.00012 1.90734 A22 1.92254 -0.00023 0.00005 -0.00086 -0.00081 1.92173 A23 1.92376 0.00008 0.00004 -0.00009 -0.00005 1.92371 A24 1.90543 0.00006 -0.00002 0.00023 0.00022 1.90564 A25 1.91286 0.00007 -0.00000 0.00022 0.00021 1.91307 A26 1.89448 0.00007 -0.00003 0.00032 0.00028 1.89477 A27 1.90441 -0.00004 -0.00004 0.00019 0.00016 1.90457 D1 -0.74676 -0.00025 0.00015 -0.00233 -0.00218 -0.74895 D2 1.28704 -0.00014 0.00003 -0.00233 -0.00230 1.28474 D3 -2.83729 0.00000 0.00008 -0.00223 -0.00215 -2.83944 D4 0.40432 0.00019 -0.00133 0.00183 0.00051 0.40483 D5 -1.62766 0.00015 -0.00119 0.00098 -0.00020 -1.62786 D6 2.46658 0.00024 -0.00127 0.00238 0.00111 2.46770 D7 -1.11164 -0.00006 -0.00013 -0.00110 -0.00123 -1.11287 D8 1.00131 -0.00008 -0.00008 -0.00144 -0.00152 0.99978 D9 3.09289 -0.00005 -0.00011 -0.00111 -0.00122 3.09166 D10 -3.11756 -0.00001 -0.00017 -0.00122 -0.00139 -3.11895 D11 -1.00462 -0.00003 -0.00012 -0.00157 -0.00168 -1.00630 D12 1.08696 0.00001 -0.00015 -0.00123 -0.00138 1.08558 D13 1.01004 0.00006 -0.00018 -0.00000 -0.00018 1.00986 D14 3.12298 0.00004 -0.00013 -0.00035 -0.00047 3.12251 D15 -1.06862 0.00008 -0.00016 -0.00001 -0.00017 -1.06880 D16 0.81119 0.00011 0.00118 0.00184 0.00302 0.81421 D17 -0.57085 0.00005 -0.00199 -0.00056 -0.00255 -0.57340 D18 1.54927 -0.00023 -0.00228 -0.00077 -0.00304 1.54623 D19 -2.58832 -0.00019 -0.00202 -0.00203 -0.00404 -2.59237 D20 0.11267 0.00009 0.00204 -0.00036 0.00169 0.11435 D21 -2.03370 0.00007 0.00219 -0.00007 0.00212 -2.03158 D22 2.06851 -0.00004 0.00200 -0.00051 0.00149 2.07000 D23 -3.06687 -0.00004 0.00066 -0.00085 -0.00020 -3.06707 D24 -0.97385 -0.00002 0.00055 -0.00010 0.00045 -0.97340 D25 1.12815 -0.00000 0.00064 -0.00055 0.00009 1.12824 D26 -1.00840 -0.00012 0.00028 -0.00155 -0.00127 -1.00967 D27 1.08462 -0.00011 0.00017 -0.00079 -0.00062 1.08400 D28 -3.09656 -0.00009 0.00027 -0.00124 -0.00098 -3.09754 D29 1.14635 0.00010 0.00044 0.00033 0.00078 1.14713 D30 -3.04381 0.00011 0.00033 0.00109 0.00142 -3.04238 D31 -0.94181 0.00013 0.00043 0.00063 0.00107 -0.94074 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.003524 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-4.788855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026311 -0.117185 0.004928 2 8 0 0.228022 0.053601 1.398100 3 8 0 1.609004 -0.389237 1.508381 4 6 0 2.227406 0.306726 0.420511 5 8 0 1.219145 0.386353 -0.583429 6 6 0 2.732774 1.681714 0.795646 7 1 0 3.122550 2.187029 -0.090247 8 1 0 1.920941 2.276415 1.214789 9 1 0 3.534221 1.595908 1.532009 10 1 0 3.032057 -0.356468 0.087781 11 1 0 -0.061406 -1.188055 -0.216956 12 6 0 -1.186541 0.665777 -0.428172 13 1 0 -2.080658 0.270906 0.056610 14 1 0 -1.066426 1.718404 -0.172484 15 1 0 -1.306933 0.571871 -1.508125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418021 0.000000 3 O 2.199841 1.454434 0.000000 4 C 2.279743 2.239930 1.431869 0.000000 5 O 1.422170 2.240425 2.264774 1.425070 0.000000 6 C 3.344580 3.047538 2.461644 1.512189 2.422991 7 H 3.860720 3.891656 3.388743 2.144224 2.666198 8 H 3.283703 2.800086 2.699852 2.145803 2.701563 9 H 4.191909 3.650698 2.765470 2.145969 3.361202 10 H 3.016393 3.122131 2.011034 1.094531 2.070979 11 H 1.097128 2.057640 2.530843 2.807026 2.062249 12 C 1.507188 2.389773 3.560669 3.536130 2.426831 13 H 2.143036 2.678958 4.019581 4.323554 3.363283 14 H 2.143580 2.629429 3.798076 3.632328 2.677139 15 H 2.131118 3.327285 4.304152 4.035032 2.696395 6 7 8 9 10 6 C 0.000000 7 H 1.091822 0.000000 8 H 1.090148 1.776225 0.000000 9 H 1.091746 1.774996 1.779435 0.000000 10 H 2.178263 2.551325 3.071937 2.479866 0.000000 11 H 4.131390 4.641640 4.240536 4.872152 3.217750 12 C 4.229763 4.582212 3.866513 5.195483 4.371242 13 H 5.070077 5.546753 4.623444 5.954771 5.151157 14 H 3.920784 4.215910 3.340698 4.907775 4.601129 15 H 4.781040 4.923355 4.553998 5.807567 4.715459 11 12 13 14 15 11 H 0.000000 12 C 2.178815 0.000000 13 H 2.506149 1.091046 0.000000 14 H 3.075638 1.089875 1.782246 0.000000 15 H 2.513124 1.090693 1.771334 1.776602 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100480 0.127745 0.346829 2 8 0 -0.484493 1.030354 -0.556852 3 8 0 0.776245 1.255268 0.132593 4 6 0 1.166310 -0.079857 0.472504 5 8 0 -0.058094 -0.770761 0.705557 6 6 0 1.980231 -0.761395 -0.604415 7 1 0 2.180180 -1.795865 -0.318117 8 1 0 1.432953 -0.753766 -1.547204 9 1 0 2.932150 -0.243257 -0.735922 10 1 0 1.719977 0.022749 1.411078 11 1 0 -1.425661 0.677841 1.238649 12 6 0 -2.237630 -0.579752 -0.344514 13 1 0 -3.009419 0.137808 -0.627057 14 1 0 -1.875290 -1.096160 -1.233254 15 1 0 -2.674741 -1.308677 0.339016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9634938 2.2630488 1.9267455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6916741895 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.90D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000476 -0.000074 0.000069 Ang= 0.06 deg. 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) = -382.941823170 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000366856 -0.000379023 0.000337770 2 8 -0.000557059 0.000523111 -0.000440662 3 8 0.000749421 -0.000821210 0.000556908 4 6 0.000122973 0.000283948 -0.001080591 5 8 0.000036695 0.000486164 0.000326913 6 6 -0.000241962 -0.000058888 0.000078838 7 1 -0.000072618 -0.000105736 -0.000011571 8 1 0.000038653 0.000047790 -0.000028902 9 1 -0.000024386 -0.000025331 0.000000358 10 1 -0.000081680 -0.000098986 0.000338803 11 1 0.000154976 0.000097374 0.000063359 12 6 0.000164597 0.000051503 -0.000159057 13 1 0.000098857 -0.000035381 0.000008119 14 1 -0.000038683 0.000010677 -0.000030146 15 1 0.000017072 0.000023989 0.000039861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080591 RMS 0.000321634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736018 RMS 0.000156643 Search for a local minimum. Step number 11 out of a maximum of 83 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 7 6 8 9 10 11 DE= -7.06D-06 DEPred=-4.79D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.6095D+00 3.0998D-02 Trust test= 1.47D+00 RLast= 1.03D-02 DXMaxT set to 9.57D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00491 0.00643 0.00722 0.02738 0.04626 Eigenvalues --- 0.05443 0.05856 0.05923 0.05979 0.06001 Eigenvalues --- 0.07084 0.07631 0.10070 0.10489 0.13852 Eigenvalues --- 0.15902 0.15998 0.16012 0.16058 0.16233 Eigenvalues --- 0.16370 0.16821 0.20785 0.23436 0.24853 Eigenvalues --- 0.30044 0.31613 0.32846 0.33238 0.34034 Eigenvalues --- 0.34186 0.34347 0.34459 0.34540 0.34769 Eigenvalues --- 0.34861 0.40894 0.42405 0.66364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-9.79269389D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.63011 -1.53030 -0.23256 0.13275 Iteration 1 RMS(Cart)= 0.00349122 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67967 -0.00024 -0.00308 0.00034 -0.00273 2.67694 R2 2.68751 -0.00002 0.00101 0.00020 0.00121 2.68872 R3 2.07327 -0.00012 0.00086 -0.00061 0.00025 2.07352 R4 2.84817 -0.00013 0.00109 -0.00069 0.00041 2.84858 R5 2.74848 0.00074 0.00108 0.00028 0.00136 2.74984 R6 2.70584 0.00041 0.00404 -0.00098 0.00307 2.70891 R7 2.69299 -0.00030 -0.00127 -0.00041 -0.00168 2.69131 R8 2.85762 -0.00022 0.00100 -0.00105 -0.00005 2.85757 R9 2.06836 -0.00010 0.00104 -0.00072 0.00033 2.06869 R10 2.06324 -0.00006 0.00021 -0.00020 0.00001 2.06325 R11 2.06008 -0.00001 0.00092 -0.00059 0.00033 2.06041 R12 2.06310 -0.00002 0.00026 -0.00015 0.00011 2.06321 R13 2.06178 -0.00006 0.00006 -0.00004 0.00002 2.06179 R14 2.05956 -0.00000 0.00052 -0.00034 0.00019 2.05975 R15 2.06111 -0.00004 0.00039 -0.00036 0.00003 2.06114 A1 1.81780 0.00000 -0.00026 -0.00008 -0.00034 1.81746 A2 1.90459 -0.00003 0.00093 -0.00001 0.00092 1.90551 A3 1.91158 0.00013 0.00143 0.00005 0.00148 1.91305 A4 1.90602 0.00006 -0.00030 -0.00031 -0.00061 1.90541 A5 1.95210 -0.00025 -0.00066 -0.00045 -0.00111 1.95099 A6 1.96557 0.00009 -0.00102 0.00074 -0.00028 1.96529 A7 1.74456 0.00006 -0.00063 -0.00020 -0.00084 1.74372 A8 1.77672 -0.00044 -0.00055 -0.00036 -0.00091 1.77581 A9 1.83054 0.00018 -0.00097 0.00086 -0.00011 1.83042 A10 1.97993 0.00000 0.00044 -0.00107 -0.00063 1.97929 A11 1.82756 -0.00022 -0.00137 -0.00064 -0.00200 1.82556 A12 1.93950 -0.00028 0.00013 -0.00016 -0.00003 1.93948 A13 1.91754 0.00016 0.00309 -0.00034 0.00275 1.92029 A14 1.96131 0.00017 -0.00125 0.00128 0.00003 1.96134 A15 1.85688 0.00008 0.00023 -0.00056 -0.00033 1.85654 A16 1.91649 -0.00018 0.00042 -0.00112 -0.00070 1.91579 A17 1.92041 0.00012 0.00058 -0.00004 0.00054 1.92095 A18 1.91898 -0.00002 -0.00111 0.00080 -0.00031 1.91867 A19 1.90217 0.00001 0.00045 -0.00025 0.00020 1.90237 A20 1.89819 0.00008 -0.00012 0.00030 0.00017 1.89836 A21 1.90734 -0.00001 -0.00021 0.00032 0.00010 1.90745 A22 1.92173 -0.00014 -0.00141 0.00058 -0.00083 1.92090 A23 1.92371 0.00009 -0.00001 0.00030 0.00028 1.92399 A24 1.90564 0.00001 0.00028 -0.00055 -0.00027 1.90537 A25 1.91307 0.00002 0.00028 -0.00012 0.00016 1.91323 A26 1.89477 0.00005 0.00052 -0.00008 0.00044 1.89521 A27 1.90457 -0.00004 0.00036 -0.00014 0.00023 1.90480 D1 -0.74895 -0.00018 -0.00416 -0.00043 -0.00459 -0.75353 D2 1.28474 -0.00012 -0.00422 -0.00083 -0.00505 1.27969 D3 -2.83944 0.00005 -0.00395 0.00012 -0.00383 -2.84327 D4 0.40483 0.00015 0.00544 0.00043 0.00586 0.41069 D5 -1.62786 0.00016 0.00464 0.00062 0.00526 -1.62260 D6 2.46770 0.00018 0.00665 0.00021 0.00686 2.47456 D7 -1.11287 -0.00006 -0.00128 -0.00067 -0.00196 -1.11482 D8 0.99978 -0.00006 -0.00185 -0.00026 -0.00212 0.99767 D9 3.09166 -0.00005 -0.00124 -0.00059 -0.00184 3.08983 D10 -3.11895 -0.00000 -0.00145 -0.00035 -0.00180 -3.12074 D11 -1.00630 -0.00000 -0.00202 0.00006 -0.00195 -1.00825 D12 1.08558 0.00002 -0.00141 -0.00027 -0.00167 1.08391 D13 1.00986 0.00004 0.00023 -0.00015 0.00007 1.00993 D14 3.12251 0.00004 -0.00034 0.00026 -0.00009 3.12242 D15 -1.06880 0.00006 0.00027 -0.00007 0.00019 -1.06860 D16 0.81421 0.00001 0.00118 0.00014 0.00132 0.81553 D17 -0.57340 0.00006 0.00237 -0.00013 0.00224 -0.57116 D18 1.54623 -0.00016 0.00213 -0.00036 0.00177 1.54800 D19 -2.59237 -0.00010 -0.00010 0.00016 0.00006 -2.59231 D20 0.11435 0.00004 -0.00431 -0.00014 -0.00446 0.10990 D21 -2.03158 0.00008 -0.00430 0.00070 -0.00360 -2.03518 D22 2.07000 -0.00006 -0.00502 -0.00060 -0.00562 2.06438 D23 -3.06707 -0.00007 -0.00237 -0.00009 -0.00247 -3.06954 D24 -0.97340 -0.00010 -0.00120 -0.00113 -0.00233 -0.97573 D25 1.12824 -0.00005 -0.00180 -0.00025 -0.00205 1.12619 D26 -1.00967 -0.00003 -0.00323 0.00018 -0.00305 -1.01271 D27 1.08400 -0.00006 -0.00205 -0.00086 -0.00291 1.08110 D28 -3.09754 -0.00001 -0.00265 0.00002 -0.00263 -3.10017 D29 1.14713 0.00009 -0.00001 0.00057 0.00056 1.14769 D30 -3.04238 0.00007 0.00117 -0.00047 0.00070 -3.04168 D31 -0.94074 0.00011 0.00057 0.00040 0.00097 -0.93976 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.012451 0.001800 NO RMS Displacement 0.003490 0.001200 NO Predicted change in Energy=-4.855212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025608 -0.115279 0.006573 2 8 0 0.226965 0.056561 1.398193 3 8 0 1.607974 -0.388613 1.508212 4 6 0 2.226865 0.308211 0.419033 5 8 0 1.217456 0.391956 -0.582149 6 6 0 2.735687 1.681369 0.796092 7 1 0 3.127411 2.185974 -0.089350 8 1 0 1.925416 2.278336 1.215489 9 1 0 3.536579 1.592190 1.532740 10 1 0 3.030152 -0.357125 0.086715 11 1 0 -0.058571 -1.186450 -0.215886 12 6 0 -1.188985 0.664073 -0.428899 13 1 0 -2.082339 0.265698 0.054442 14 1 0 -1.073015 1.717153 -0.172745 15 1 0 -1.306737 0.569707 -1.509118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416573 0.000000 3 O 2.198525 1.455153 0.000000 4 C 2.279254 2.240912 1.433492 0.000000 5 O 1.422808 2.239491 2.265259 1.424179 0.000000 6 C 3.346014 3.048969 2.462453 1.512163 2.422222 7 H 3.863437 3.893555 3.389600 2.143695 2.666323 8 H 3.286357 2.802570 2.701679 2.146301 2.700211 9 H 4.191844 3.651001 2.764724 2.145762 3.360305 10 H 3.015327 3.122334 2.011028 1.094704 2.072286 11 H 1.097261 2.057148 2.527138 2.803632 2.062464 12 C 1.507402 2.390031 3.561394 3.537465 2.426622 13 H 2.142633 2.679979 4.019948 4.324809 3.363010 14 H 2.144046 2.629707 3.800995 3.636555 2.677689 15 H 2.131119 3.326863 4.303277 4.033918 2.694887 6 7 8 9 10 6 C 0.000000 7 H 1.091825 0.000000 8 H 1.090322 1.776493 0.000000 9 H 1.091802 1.775155 1.779689 0.000000 10 H 2.178391 2.551041 3.072495 2.479372 0.000000 11 H 4.129935 4.641091 4.241436 4.868638 3.212406 12 C 4.235392 4.589417 3.874190 5.200037 4.371479 13 H 5.076174 5.554244 4.632584 5.959630 5.150390 14 H 3.930157 4.227331 3.351523 4.916569 4.604990 15 H 4.784452 4.928461 4.559573 5.809999 4.713206 11 12 13 14 15 11 H 0.000000 12 C 2.178909 0.000000 13 H 2.505483 1.091055 0.000000 14 H 3.076015 1.089973 1.782433 0.000000 15 H 2.512858 1.090708 1.771637 1.776838 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100116 0.127424 0.345726 2 8 0 -0.485257 1.029877 -0.556609 3 8 0 0.775016 1.255673 0.134910 4 6 0 1.165979 -0.081376 0.473062 5 8 0 -0.057683 -0.773734 0.700168 6 6 0 1.983592 -0.758636 -0.603722 7 1 0 2.185906 -1.792852 -0.318156 8 1 0 1.438125 -0.751307 -1.547764 9 1 0 2.934246 -0.237364 -0.732424 10 1 0 1.718180 0.021932 1.412625 11 1 0 -1.422323 0.675405 1.240086 12 6 0 -2.239940 -0.578761 -0.343017 13 1 0 -3.012374 0.140013 -0.620703 14 1 0 -1.881168 -1.093157 -1.234488 15 1 0 -2.674291 -1.309105 0.340781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9709237 2.2611751 1.9245209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6592377419 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.92D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000844 0.000027 -0.000227 Ang= -0.10 deg. 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) = -382.941829944 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000349853 -0.000286808 -0.000389670 2 8 -0.000300391 0.000304848 0.000058505 3 8 0.000622443 -0.000301203 0.000186048 4 6 0.000082978 0.000031689 -0.000286882 5 8 -0.000064403 0.000294403 0.000146746 6 6 -0.000210407 -0.000101928 0.000119157 7 1 -0.000063912 -0.000046644 0.000007759 8 1 0.000106189 -0.000053108 -0.000093047 9 1 -0.000038735 0.000016374 -0.000038640 10 1 -0.000194532 -0.000004001 0.000159169 11 1 0.000130217 0.000163816 0.000127848 12 6 0.000252750 -0.000003783 0.000010949 13 1 0.000062051 0.000014849 -0.000035346 14 1 -0.000037664 -0.000056767 -0.000047664 15 1 0.000003269 0.000028263 0.000075067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622443 RMS 0.000186525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451117 RMS 0.000107544 Search for a local minimum. Step number 12 out of a maximum of 83 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 7 6 8 9 10 11 12 DE= -6.77D-06 DEPred=-4.86D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.6095D+00 5.6315D-02 Trust test= 1.40D+00 RLast= 1.88D-02 DXMaxT set to 9.57D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00449 0.00637 0.00705 0.02494 0.04704 Eigenvalues --- 0.05397 0.05860 0.05911 0.05987 0.06017 Eigenvalues --- 0.07099 0.07702 0.10093 0.10688 0.14087 Eigenvalues --- 0.15791 0.15997 0.16018 0.16062 0.16160 Eigenvalues --- 0.16345 0.16612 0.20192 0.22662 0.25008 Eigenvalues --- 0.30083 0.31550 0.32830 0.33278 0.33883 Eigenvalues --- 0.34195 0.34335 0.34474 0.34528 0.34789 Eigenvalues --- 0.34931 0.41150 0.42938 0.63515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.13439760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50842 -0.55171 0.03547 -0.03076 0.03858 Iteration 1 RMS(Cart)= 0.00231530 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67694 0.00017 -0.00099 0.00039 -0.00060 2.67633 R2 2.68872 -0.00014 0.00065 -0.00014 0.00051 2.68923 R3 2.07352 -0.00020 0.00016 -0.00040 -0.00025 2.07327 R4 2.84858 -0.00024 0.00005 -0.00043 -0.00038 2.84820 R5 2.74984 0.00045 0.00050 0.00062 0.00112 2.75096 R6 2.70891 0.00000 0.00190 -0.00055 0.00134 2.71025 R7 2.69131 -0.00008 -0.00078 -0.00004 -0.00082 2.69049 R8 2.85757 -0.00024 -0.00005 -0.00036 -0.00041 2.85716 R9 2.06869 -0.00019 0.00023 -0.00036 -0.00012 2.06857 R10 2.06325 -0.00005 0.00004 -0.00003 0.00001 2.06326 R11 2.06041 -0.00014 0.00022 -0.00036 -0.00014 2.06027 R12 2.06321 -0.00006 0.00007 -0.00016 -0.00009 2.06312 R13 2.06179 -0.00007 0.00004 -0.00013 -0.00009 2.06171 R14 2.05975 -0.00007 0.00013 -0.00020 -0.00006 2.05969 R15 2.06114 -0.00008 0.00006 -0.00014 -0.00008 2.06106 A1 1.81746 -0.00004 -0.00024 -0.00027 -0.00051 1.81695 A2 1.90551 -0.00005 0.00020 -0.00033 -0.00013 1.90538 A3 1.91305 0.00007 0.00090 -0.00002 0.00088 1.91393 A4 1.90541 0.00004 -0.00020 0.00011 -0.00009 1.90531 A5 1.95099 -0.00014 -0.00061 -0.00027 -0.00088 1.95012 A6 1.96529 0.00011 -0.00005 0.00070 0.00065 1.96594 A7 1.74372 0.00001 -0.00034 -0.00002 -0.00037 1.74335 A8 1.77581 -0.00025 -0.00004 -0.00027 -0.00032 1.77549 A9 1.83042 0.00021 -0.00000 0.00034 0.00034 1.83077 A10 1.97929 -0.00006 -0.00015 -0.00018 -0.00032 1.97897 A11 1.82556 -0.00013 -0.00122 0.00009 -0.00113 1.82443 A12 1.93948 -0.00020 -0.00009 -0.00040 -0.00049 1.93899 A13 1.92029 0.00003 0.00143 -0.00035 0.00107 1.92136 A14 1.96134 0.00016 0.00003 0.00050 0.00053 1.96187 A15 1.85654 0.00003 -0.00007 0.00004 -0.00004 1.85650 A16 1.91579 -0.00009 -0.00044 0.00007 -0.00037 1.91542 A17 1.92095 0.00003 0.00025 -0.00025 0.00001 1.92095 A18 1.91867 0.00004 -0.00005 0.00032 0.00027 1.91894 A19 1.90237 -0.00000 0.00010 -0.00031 -0.00020 1.90216 A20 1.89836 0.00003 0.00006 0.00003 0.00009 1.89845 A21 1.90745 -0.00000 0.00007 0.00014 0.00021 1.90766 A22 1.92090 -0.00002 -0.00039 0.00029 -0.00010 1.92080 A23 1.92399 0.00006 0.00020 0.00005 0.00025 1.92424 A24 1.90537 0.00001 -0.00019 0.00007 -0.00012 1.90525 A25 1.91323 -0.00001 0.00004 -0.00004 -0.00000 1.91323 A26 1.89521 -0.00000 0.00021 -0.00016 0.00005 1.89527 A27 1.90480 -0.00004 0.00012 -0.00021 -0.00009 1.90471 D1 -0.75353 -0.00007 -0.00238 -0.00021 -0.00259 -0.75613 D2 1.27969 -0.00007 -0.00264 -0.00038 -0.00302 1.27667 D3 -2.84327 0.00008 -0.00198 0.00026 -0.00172 -2.84498 D4 0.41069 0.00008 0.00390 0.00032 0.00422 0.41491 D5 -1.62260 0.00014 0.00388 0.00079 0.00467 -1.61793 D6 2.47456 0.00008 0.00452 0.00000 0.00452 2.47908 D7 -1.11482 -0.00006 -0.00074 -0.00047 -0.00120 -1.11603 D8 0.99767 -0.00004 -0.00080 -0.00030 -0.00111 0.99656 D9 3.08983 -0.00005 -0.00065 -0.00049 -0.00114 3.08869 D10 -3.12074 0.00003 -0.00063 0.00003 -0.00060 -3.12135 D11 -1.00825 0.00004 -0.00070 0.00020 -0.00051 -1.00876 D12 1.08391 0.00003 -0.00055 0.00001 -0.00054 1.08337 D13 1.00993 0.00001 0.00013 -0.00043 -0.00030 1.00963 D14 3.12242 0.00002 0.00006 -0.00026 -0.00020 3.12222 D15 -1.06860 0.00001 0.00022 -0.00045 -0.00023 -1.06884 D16 0.81553 -0.00004 -0.00015 0.00008 -0.00007 0.81546 D17 -0.57116 0.00003 0.00249 0.00007 0.00257 -0.56859 D18 1.54800 -0.00011 0.00230 -0.00029 0.00201 1.55000 D19 -2.59231 -0.00003 0.00141 0.00029 0.00170 -2.59061 D20 0.10990 -0.00000 -0.00377 -0.00018 -0.00395 0.10595 D21 -2.03518 0.00005 -0.00354 0.00004 -0.00349 -2.03867 D22 2.06438 -0.00004 -0.00455 -0.00005 -0.00460 2.05978 D23 -3.06954 -0.00004 -0.00161 0.00063 -0.00098 -3.07052 D24 -0.97573 -0.00009 -0.00160 0.00014 -0.00146 -0.97719 D25 1.12619 -0.00005 -0.00138 0.00035 -0.00103 1.12516 D26 -1.01271 0.00004 -0.00178 0.00067 -0.00110 -1.01382 D27 1.08110 0.00000 -0.00176 0.00018 -0.00158 1.07951 D28 -3.10017 0.00004 -0.00154 0.00040 -0.00115 -3.10132 D29 1.14769 0.00005 0.00005 0.00028 0.00033 1.14802 D30 -3.04168 0.00000 0.00006 -0.00022 -0.00015 -3.04184 D31 -0.93976 0.00004 0.00028 -0.00000 0.00028 -0.93948 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.008007 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-1.562603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025047 -0.114168 0.007284 2 8 0 0.226039 0.057912 1.398604 3 8 0 1.607502 -0.387797 1.508597 4 6 0 2.226372 0.309195 0.418578 5 8 0 1.216153 0.396193 -0.580892 6 6 0 2.737662 1.680988 0.796392 7 1 0 3.129916 2.185202 -0.089045 8 1 0 1.928525 2.279219 1.215979 9 1 0 3.538582 1.590174 1.532740 10 1 0 3.027991 -0.357809 0.085795 11 1 0 -0.056170 -1.185423 -0.215217 12 6 0 -1.190335 0.662874 -0.429417 13 1 0 -2.083456 0.262437 0.052542 14 1 0 -1.077013 1.716096 -0.172805 15 1 0 -1.306351 0.568666 -1.509793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416255 0.000000 3 O 2.198403 1.455746 0.000000 4 C 2.279085 2.241635 1.434204 0.000000 5 O 1.423078 2.239009 2.265780 1.423745 0.000000 6 C 3.347172 3.050457 2.462594 1.511945 2.421281 7 H 3.864788 3.894992 3.389767 2.143238 2.665512 8 H 3.288232 2.804642 2.702158 2.146056 2.698519 9 H 4.192461 3.652227 2.764421 2.145731 3.359570 10 H 3.013834 3.122055 2.010734 1.094638 2.072618 11 H 1.097129 2.056682 2.524985 2.800997 2.062531 12 C 1.507201 2.390346 3.561980 3.538088 2.425952 13 H 2.142351 2.680948 4.020706 4.325597 3.362521 14 H 2.144023 2.629989 3.802643 3.638881 2.677179 15 H 2.130823 3.326839 4.303027 4.033122 2.693628 6 7 8 9 10 6 C 0.000000 7 H 1.091830 0.000000 8 H 1.090246 1.776307 0.000000 9 H 1.091755 1.775177 1.779720 0.000000 10 H 2.178517 2.551051 3.072468 2.479717 0.000000 11 H 4.128580 4.639847 4.241590 4.866368 3.207429 12 C 4.238906 4.593245 3.879070 5.203134 4.370527 13 H 5.080235 5.558446 4.638641 5.963320 5.149049 14 H 3.936028 4.233831 3.358435 4.922241 4.606410 15 H 4.786418 4.930738 4.562921 5.811529 4.710709 11 12 13 14 15 11 H 0.000000 12 C 2.179086 0.000000 13 H 2.505571 1.091009 0.000000 14 H 3.076156 1.089939 1.782368 0.000000 15 H 2.513107 1.090664 1.771598 1.776719 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100155 0.126945 0.345328 2 8 0 -0.485888 1.030236 -0.556071 3 8 0 0.774651 1.255829 0.136278 4 6 0 1.165700 -0.082247 0.473282 5 8 0 -0.057532 -0.775932 0.695899 6 6 0 1.985811 -0.756883 -0.602944 7 1 0 2.188806 -1.791173 -0.318109 8 1 0 1.441695 -0.749416 -1.547675 9 1 0 2.936007 -0.234386 -0.729642 10 1 0 1.715872 0.021047 1.413958 11 1 0 -1.419740 0.673527 1.241322 12 6 0 -2.241277 -0.578041 -0.342051 13 1 0 -3.014401 0.141163 -0.616507 14 1 0 -1.884711 -1.090794 -1.235310 15 1 0 -2.673844 -1.309681 0.341423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9759975 2.2601924 1.9228762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6402804443 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.92D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000647 0.000036 -0.000121 Ang= -0.08 deg. 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) = -382.941832200 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000074101 -0.000153915 -0.000466256 2 8 -0.000141301 0.000180486 0.000216155 3 8 0.000349393 -0.000054299 -0.000033846 4 6 0.000030971 -0.000081090 0.000053073 5 8 -0.000155120 0.000134406 0.000041342 6 6 -0.000118835 -0.000066626 0.000066582 7 1 -0.000042254 -0.000024212 0.000014318 8 1 0.000067648 -0.000044851 -0.000059486 9 1 -0.000020337 0.000018126 -0.000025432 10 1 -0.000134340 0.000016729 0.000060650 11 1 0.000066529 0.000103438 0.000089590 12 6 0.000165704 -0.000019971 0.000055822 13 1 0.000025030 0.000017037 -0.000031722 14 1 -0.000016542 -0.000044769 -0.000031098 15 1 -0.000002446 0.000019510 0.000050308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466256 RMS 0.000119954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235777 RMS 0.000070684 Search for a local minimum. Step number 13 out of a maximum of 83 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 7 6 8 9 10 11 12 13 DE= -2.26D-06 DEPred=-1.56D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.6095D+00 3.8724D-02 Trust test= 1.44D+00 RLast= 1.29D-02 DXMaxT set to 9.57D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00419 0.00631 0.00685 0.02328 0.04993 Eigenvalues --- 0.05349 0.05861 0.05871 0.05955 0.06019 Eigenvalues --- 0.07069 0.07873 0.10055 0.10374 0.13837 Eigenvalues --- 0.15690 0.16007 0.16016 0.16048 0.16132 Eigenvalues --- 0.16185 0.16667 0.19313 0.23376 0.26495 Eigenvalues --- 0.30383 0.31234 0.32762 0.33282 0.33497 Eigenvalues --- 0.34191 0.34343 0.34480 0.34556 0.34746 Eigenvalues --- 0.35050 0.38861 0.43539 0.54737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.46488538D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.85511 -0.99872 0.14362 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00145250 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67633 0.00024 -0.00012 0.00067 0.00055 2.67689 R2 2.68923 -0.00020 0.00026 -0.00033 -0.00007 2.68916 R3 2.07327 -0.00012 -0.00025 -0.00008 -0.00033 2.07295 R4 2.84820 -0.00017 -0.00038 -0.00022 -0.00060 2.84759 R5 2.75096 0.00020 0.00076 -0.00002 0.00074 2.75170 R6 2.71025 -0.00014 0.00071 -0.00045 0.00026 2.71051 R7 2.69049 0.00003 -0.00046 0.00029 -0.00017 2.69032 R8 2.85716 -0.00015 -0.00035 -0.00008 -0.00043 2.85673 R9 2.06857 -0.00013 -0.00015 -0.00005 -0.00021 2.06836 R10 2.06326 -0.00004 0.00001 -0.00004 -0.00003 2.06323 R11 2.06027 -0.00010 -0.00017 -0.00000 -0.00017 2.06009 R12 2.06312 -0.00003 -0.00009 0.00000 -0.00009 2.06303 R13 2.06171 -0.00004 -0.00008 0.00000 -0.00007 2.06164 R14 2.05969 -0.00005 -0.00008 -0.00001 -0.00010 2.05959 R15 2.06106 -0.00005 -0.00008 0.00000 -0.00008 2.06098 A1 1.81695 -0.00000 -0.00039 0.00005 -0.00033 1.81662 A2 1.90538 -0.00002 -0.00024 -0.00029 -0.00053 1.90485 A3 1.91393 0.00000 0.00054 -0.00020 0.00034 1.91427 A4 1.90531 0.00002 0.00001 0.00020 0.00020 1.90552 A5 1.95012 -0.00007 -0.00059 -0.00001 -0.00060 1.94952 A6 1.96594 0.00007 0.00060 0.00023 0.00082 1.96676 A7 1.74335 -0.00004 -0.00019 -0.00039 -0.00058 1.74277 A8 1.77549 -0.00010 -0.00014 0.00010 -0.00004 1.77545 A9 1.83077 0.00014 0.00031 0.00009 0.00040 1.83116 A10 1.97897 -0.00006 -0.00019 0.00000 -0.00018 1.97879 A11 1.82443 -0.00005 -0.00067 0.00005 -0.00063 1.82381 A12 1.93899 -0.00011 -0.00042 -0.00020 -0.00061 1.93838 A13 1.92136 -0.00002 0.00052 -0.00012 0.00040 1.92177 A14 1.96187 0.00010 0.00045 0.00018 0.00063 1.96249 A15 1.85650 -0.00002 0.00001 -0.00019 -0.00018 1.85631 A16 1.91542 -0.00004 -0.00022 -0.00011 -0.00033 1.91509 A17 1.92095 0.00000 -0.00007 -0.00004 -0.00012 1.92084 A18 1.91894 0.00004 0.00028 0.00019 0.00046 1.91940 A19 1.90216 -0.00000 -0.00020 -0.00007 -0.00027 1.90189 A20 1.89845 0.00001 0.00005 0.00001 0.00006 1.89851 A21 1.90766 -0.00000 0.00016 0.00003 0.00019 1.90785 A22 1.92080 0.00001 0.00004 0.00019 0.00022 1.92102 A23 1.92424 0.00002 0.00017 -0.00005 0.00012 1.92436 A24 1.90525 0.00001 -0.00006 0.00004 -0.00002 1.90523 A25 1.91323 -0.00001 -0.00002 0.00000 -0.00002 1.91320 A26 1.89527 -0.00001 -0.00002 -0.00009 -0.00011 1.89516 A27 1.90471 -0.00002 -0.00011 -0.00009 -0.00020 1.90451 D1 -0.75613 -0.00004 -0.00156 -0.00030 -0.00185 -0.75798 D2 1.27667 -0.00003 -0.00186 -0.00017 -0.00203 1.27464 D3 -2.84498 0.00004 -0.00092 -0.00022 -0.00114 -2.84612 D4 0.41491 0.00006 0.00277 0.00027 0.00303 0.41794 D5 -1.61793 0.00008 0.00324 0.00049 0.00373 -1.61421 D6 2.47908 0.00002 0.00288 0.00006 0.00294 2.48202 D7 -1.11603 -0.00003 -0.00075 0.00004 -0.00070 -1.11673 D8 0.99656 -0.00002 -0.00064 0.00013 -0.00051 0.99605 D9 3.08869 -0.00002 -0.00071 0.00001 -0.00069 3.08800 D10 -3.12135 0.00002 -0.00026 0.00010 -0.00015 -3.12150 D11 -1.00876 0.00003 -0.00015 0.00019 0.00004 -1.00872 D12 1.08337 0.00002 -0.00022 0.00007 -0.00014 1.08323 D13 1.00963 -0.00001 -0.00027 -0.00032 -0.00059 1.00904 D14 3.12222 0.00000 -0.00016 -0.00023 -0.00039 3.12183 D15 -1.06884 -0.00001 -0.00023 -0.00035 -0.00058 -1.06941 D16 0.81546 -0.00004 -0.00025 0.00022 -0.00002 0.81544 D17 -0.56859 0.00000 0.00187 -0.00026 0.00161 -0.56698 D18 1.55000 -0.00007 0.00146 -0.00044 0.00102 1.55103 D19 -2.59061 -0.00002 0.00144 -0.00018 0.00126 -2.58935 D20 0.10595 -0.00002 -0.00273 -0.00008 -0.00282 0.10314 D21 -2.03867 0.00002 -0.00247 -0.00003 -0.00250 -2.04117 D22 2.05978 -0.00002 -0.00313 -0.00003 -0.00316 2.05662 D23 -3.07052 -0.00002 -0.00049 0.00050 0.00001 -3.07051 D24 -0.97719 -0.00005 -0.00092 0.00032 -0.00060 -0.97779 D25 1.12516 -0.00003 -0.00059 0.00044 -0.00014 1.12502 D26 -1.01382 0.00004 -0.00050 0.00048 -0.00002 -1.01384 D27 1.07951 0.00002 -0.00094 0.00030 -0.00063 1.07888 D28 -3.10132 0.00004 -0.00060 0.00043 -0.00018 -3.10149 D29 1.14802 0.00002 0.00020 0.00031 0.00051 1.14853 D30 -3.04184 -0.00001 -0.00023 0.00013 -0.00010 -3.04194 D31 -0.93948 0.00001 0.00010 0.00025 0.00035 -0.93913 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005482 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-7.185500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024819 -0.113419 0.007499 2 8 0 0.225487 0.058918 1.399131 3 8 0 1.607252 -0.387222 1.508783 4 6 0 2.225987 0.309702 0.418461 5 8 0 1.215229 0.399093 -0.580125 6 6 0 2.738755 1.680588 0.796655 7 1 0 3.130730 2.184673 -0.088956 8 1 0 1.930331 2.279385 1.216575 9 1 0 3.540043 1.589105 1.532450 10 1 0 3.026270 -0.358441 0.085103 11 1 0 -0.054307 -1.184754 -0.214519 12 6 0 -1.190939 0.662095 -0.429771 13 1 0 -2.084036 0.260550 0.051224 14 1 0 -1.079168 1.715377 -0.172937 15 1 0 -1.305987 0.568110 -1.510230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416548 0.000000 3 O 2.198390 1.456139 0.000000 4 C 2.278830 2.242010 1.434343 0.000000 5 O 1.423041 2.238920 2.266166 1.423656 0.000000 6 C 3.347638 3.051116 2.462370 1.511718 2.420513 7 H 3.864869 3.895340 3.389454 2.142790 2.664336 8 H 3.289126 2.805404 2.701954 2.145705 2.697220 9 H 4.192955 3.653153 2.764437 2.145830 3.359146 10 H 3.012435 3.121737 2.010299 1.094529 2.072741 11 H 1.096956 2.056423 2.523214 2.798894 2.062514 12 C 1.506882 2.390599 3.562153 3.538229 2.425164 13 H 2.142203 2.681679 4.021156 4.325919 3.361985 14 H 2.143791 2.630091 3.803414 3.640018 2.676315 15 H 2.130499 3.327021 4.302797 4.032551 2.692618 6 7 8 9 10 6 C 0.000000 7 H 1.091812 0.000000 8 H 1.090155 1.776046 0.000000 9 H 1.091708 1.775162 1.779729 0.000000 10 H 2.178672 2.551203 3.072365 2.480264 0.000000 11 H 4.127210 4.638240 4.241118 4.864726 3.203517 12 C 4.240748 4.594695 3.881805 5.204983 4.369375 13 H 5.082469 5.560187 4.642077 5.965681 5.147768 14 H 3.939271 4.236807 3.362430 4.925587 4.606726 15 H 4.787407 4.931304 4.564831 5.812430 4.708719 11 12 13 14 15 11 H 0.000000 12 C 2.179247 0.000000 13 H 2.505857 1.090971 0.000000 14 H 3.076171 1.089889 1.782282 0.000000 15 H 2.513584 1.090624 1.771466 1.776518 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100135 0.126492 0.345252 2 8 0 -0.486051 1.030710 -0.555803 3 8 0 0.774569 1.255740 0.137405 4 6 0 1.165442 -0.082784 0.473425 5 8 0 -0.057621 -0.777574 0.692925 6 6 0 1.986970 -0.755710 -0.602472 7 1 0 2.189668 -1.790258 -0.318436 8 1 0 1.443748 -0.747629 -1.547608 9 1 0 2.937226 -0.233072 -0.727735 10 1 0 1.713963 0.020163 1.414976 11 1 0 -1.417677 0.672452 1.242140 12 6 0 -2.241976 -0.577316 -0.341441 13 1 0 -3.015558 0.142102 -0.613884 14 1 0 -1.886748 -1.088966 -1.235804 15 1 0 -2.673605 -1.309894 0.341556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9792372 2.2598928 1.9220588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6379101395 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.92D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000494 0.000033 -0.000030 Ang= -0.06 deg. 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) = -382.941833232 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000106801 -0.000031196 -0.000256728 2 8 -0.000027348 0.000068639 0.000100294 3 8 0.000117508 0.000035243 -0.000081736 4 6 0.000002499 -0.000100429 0.000164124 5 8 -0.000162992 0.000012389 0.000029875 6 6 -0.000030882 -0.000004395 0.000001368 7 1 -0.000012298 -0.000000490 0.000009984 8 1 0.000025531 -0.000025690 -0.000017175 9 1 -0.000007906 0.000003561 -0.000009133 10 1 -0.000044919 0.000022031 0.000000127 11 1 0.000007183 0.000027079 0.000036797 12 6 0.000023912 -0.000005543 0.000028549 13 1 0.000007683 0.000007522 -0.000015198 14 1 -0.000000732 -0.000019030 -0.000010338 15 1 -0.000004040 0.000010307 0.000019192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256728 RMS 0.000065070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169177 RMS 0.000033669 Search for a local minimum. Step number 14 out of a maximum of 83 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 7 6 8 9 10 11 12 13 14 DE= -1.03D-06 DEPred=-7.19D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-03 DXNew= 1.6095D+00 2.6676D-02 Trust test= 1.44D+00 RLast= 8.89D-03 DXMaxT set to 9.57D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00410 0.00623 0.00666 0.02299 0.04857 Eigenvalues --- 0.05430 0.05834 0.05883 0.05932 0.06014 Eigenvalues --- 0.07024 0.07900 0.10034 0.10369 0.13733 Eigenvalues --- 0.15733 0.16014 0.16019 0.16052 0.16146 Eigenvalues --- 0.16292 0.16768 0.19383 0.23470 0.26340 Eigenvalues --- 0.27230 0.31569 0.32156 0.33282 0.33500 Eigenvalues --- 0.34189 0.34373 0.34480 0.34585 0.34713 Eigenvalues --- 0.35261 0.36942 0.43863 0.47286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-3.75352370D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.95438 -1.39852 0.44414 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050408 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67689 0.00011 0.00079 -0.00017 0.00062 2.67751 R2 2.68916 -0.00017 -0.00029 -0.00023 -0.00052 2.68864 R3 2.07295 -0.00003 -0.00020 0.00005 -0.00015 2.07280 R4 2.84759 -0.00003 -0.00041 0.00021 -0.00020 2.84739 R5 2.75170 0.00004 0.00021 -0.00000 0.00021 2.75191 R6 2.71051 -0.00013 -0.00035 -0.00014 -0.00049 2.71003 R7 2.69032 0.00006 0.00020 0.00008 0.00029 2.69061 R8 2.85673 -0.00004 -0.00023 0.00008 -0.00015 2.85658 R9 2.06836 -0.00005 -0.00014 -0.00000 -0.00014 2.06822 R10 2.06323 -0.00001 -0.00004 0.00001 -0.00002 2.06320 R11 2.06009 -0.00004 -0.00010 -0.00003 -0.00013 2.05997 R12 2.06303 -0.00001 -0.00004 -0.00000 -0.00005 2.06298 R13 2.06164 -0.00002 -0.00003 -0.00001 -0.00004 2.06159 R14 2.05959 -0.00002 -0.00006 -0.00000 -0.00006 2.05953 R15 2.06098 -0.00002 -0.00003 -0.00001 -0.00005 2.06093 A1 1.81662 -0.00001 -0.00009 -0.00017 -0.00026 1.81636 A2 1.90485 -0.00000 -0.00045 0.00001 -0.00044 1.90441 A3 1.91427 -0.00002 -0.00007 -0.00007 -0.00014 1.91413 A4 1.90552 0.00001 0.00024 0.00019 0.00042 1.90594 A5 1.94952 -0.00001 -0.00018 0.00015 -0.00003 1.94949 A6 1.96676 0.00002 0.00050 -0.00012 0.00038 1.96714 A7 1.74277 -0.00002 -0.00039 0.00015 -0.00024 1.74253 A8 1.77545 -0.00003 0.00010 -0.00010 -0.00000 1.77545 A9 1.83116 0.00004 0.00023 -0.00007 0.00016 1.83132 A10 1.97879 -0.00002 -0.00003 0.00012 0.00009 1.97888 A11 1.82381 -0.00000 -0.00010 0.00018 0.00008 1.82389 A12 1.93838 -0.00003 -0.00036 -0.00000 -0.00036 1.93801 A13 1.92177 -0.00001 -0.00009 -0.00007 -0.00016 1.92160 A14 1.96249 0.00002 0.00036 -0.00015 0.00021 1.96270 A15 1.85631 -0.00000 -0.00015 0.00014 -0.00002 1.85630 A16 1.91509 0.00000 -0.00015 0.00018 0.00003 1.91512 A17 1.92084 -0.00001 -0.00011 -0.00005 -0.00017 1.92067 A18 1.91940 0.00001 0.00032 -0.00016 0.00016 1.91956 A19 1.90189 -0.00000 -0.00017 0.00007 -0.00010 1.90179 A20 1.89851 -0.00000 0.00002 0.00001 0.00002 1.89853 A21 1.90785 0.00000 0.00009 -0.00004 0.00005 1.90790 A22 1.92102 0.00001 0.00026 -0.00005 0.00020 1.92123 A23 1.92436 -0.00000 0.00000 -0.00006 -0.00005 1.92431 A24 1.90523 0.00001 0.00003 0.00006 0.00009 1.90532 A25 1.91320 -0.00000 -0.00002 0.00002 -0.00000 1.91320 A26 1.89516 -0.00001 -0.00013 0.00003 -0.00010 1.89506 A27 1.90451 -0.00001 -0.00015 0.00001 -0.00015 1.90436 D1 -0.75798 -0.00002 -0.00062 -0.00008 -0.00070 -0.75868 D2 1.27464 -0.00001 -0.00060 0.00005 -0.00055 1.27409 D3 -2.84612 0.00000 -0.00032 -0.00014 -0.00046 -2.84658 D4 0.41794 0.00002 0.00102 0.00007 0.00109 0.41903 D5 -1.61421 0.00002 0.00148 0.00005 0.00154 -1.61267 D6 2.48202 -0.00000 0.00080 -0.00004 0.00076 2.48278 D7 -1.11673 -0.00001 -0.00014 -0.00005 -0.00019 -1.11692 D8 0.99605 -0.00000 0.00001 -0.00010 -0.00009 0.99596 D9 3.08800 -0.00001 -0.00016 -0.00009 -0.00024 3.08775 D10 -3.12150 0.00002 0.00012 0.00011 0.00023 -3.12127 D11 -1.00872 0.00002 0.00026 0.00006 0.00032 -1.00839 D12 1.08323 0.00001 0.00010 0.00007 0.00017 1.08340 D13 1.00904 -0.00001 -0.00043 -0.00016 -0.00059 1.00845 D14 3.12183 -0.00001 -0.00028 -0.00021 -0.00050 3.12133 D15 -1.06941 -0.00001 -0.00045 -0.00020 -0.00065 -1.07006 D16 0.81544 -0.00001 0.00001 0.00009 0.00010 0.81553 D17 -0.56698 -0.00000 0.00040 0.00007 0.00047 -0.56651 D18 1.55103 -0.00002 0.00008 0.00009 0.00018 1.55120 D19 -2.58935 -0.00000 0.00045 0.00010 0.00055 -2.58880 D20 0.10314 -0.00001 -0.00093 -0.00006 -0.00099 0.10215 D21 -2.04117 -0.00000 -0.00084 -0.00016 -0.00100 -2.04217 D22 2.05662 -0.00000 -0.00097 0.00008 -0.00089 2.05573 D23 -3.07051 -0.00000 0.00045 0.00024 0.00069 -3.06982 D24 -0.97779 -0.00001 0.00008 0.00040 0.00048 -0.97731 D25 1.12502 -0.00001 0.00032 0.00021 0.00053 1.12556 D26 -1.01384 0.00002 0.00047 0.00022 0.00069 -1.01314 D27 1.07888 0.00001 0.00010 0.00039 0.00049 1.07937 D28 -3.10149 0.00002 0.00034 0.00020 0.00054 -3.10095 D29 1.14853 -0.00000 0.00034 0.00002 0.00036 1.14889 D30 -3.04194 -0.00001 -0.00003 0.00019 0.00016 -3.04179 D31 -0.93913 -0.00001 0.00021 -0.00000 0.00021 -0.93892 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-1.674299D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.423 -DE/DX = -0.0002 ! ! R3 R(1,11) 1.097 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5069 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4561 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4343 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.4237 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.5117 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,13) 1.091 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.0846 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.1396 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6794 -DE/DX = 0.0 ! ! A4 A(5,1,11) 109.1781 -DE/DX = 0.0 ! ! A5 A(5,1,12) 111.6992 -DE/DX = 0.0 ! ! A6 A(11,1,12) 112.6872 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.8534 -DE/DX = 0.0 ! ! A8 A(2,3,4) 101.7259 -DE/DX = 0.0 ! ! A9 A(3,4,5) 104.918 -DE/DX = 0.0 ! ! A10 A(3,4,6) 113.3762 -DE/DX = 0.0 ! ! A11 A(3,4,10) 104.4965 -DE/DX = 0.0 ! ! A12 A(5,4,6) 111.0608 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.109 -DE/DX = 0.0 ! ! A14 A(6,4,10) 112.4426 -DE/DX = 0.0 ! ! A15 A(1,5,4) 106.359 -DE/DX = 0.0 ! ! A16 A(4,6,7) 109.7266 -DE/DX = 0.0 ! ! A17 A(4,6,8) 110.0558 -DE/DX = 0.0 ! ! A18 A(4,6,9) 109.9734 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.9703 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.7765 -DE/DX = 0.0 ! ! A21 A(8,6,9) 109.3117 -DE/DX = 0.0 ! ! A22 A(1,12,13) 110.0665 -DE/DX = 0.0 ! ! A23 A(1,12,14) 110.2576 -DE/DX = 0.0 ! ! A24 A(1,12,15) 109.1617 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.6185 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.5846 -DE/DX = 0.0 ! ! A27 A(14,12,15) 109.1204 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -43.4291 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 73.0313 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -163.0706 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 23.9464 -DE/DX = 0.0 ! ! D5 D(11,1,5,4) -92.4872 -DE/DX = 0.0 ! ! D6 D(12,1,5,4) 142.209 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -63.984 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 57.0696 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) 176.9292 -DE/DX = 0.0 ! ! D10 D(5,1,12,13) -178.8488 -DE/DX = 0.0 ! ! D11 D(5,1,12,14) -57.7952 -DE/DX = 0.0 ! ! D12 D(5,1,12,15) 62.0643 -DE/DX = 0.0 ! ! D13 D(11,1,12,13) 57.814 -DE/DX = 0.0 ! ! D14 D(11,1,12,14) 178.8676 -DE/DX = 0.0 ! ! D15 D(11,1,12,15) -61.2728 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 46.7211 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.4854 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 88.8672 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) -148.3587 -DE/DX = 0.0 ! ! D20 D(3,4,5,1) 5.9094 -DE/DX = 0.0 ! ! D21 D(6,4,5,1) -116.9507 -DE/DX = 0.0 ! ! D22 D(10,4,5,1) 117.8355 -DE/DX = 0.0 ! ! D23 D(3,4,6,7) -175.9271 -DE/DX = 0.0 ! ! D24 D(3,4,6,8) -56.0232 -DE/DX = 0.0 ! ! D25 D(3,4,6,9) 64.4591 -DE/DX = 0.0 ! ! D26 D(5,4,6,7) -58.0886 -DE/DX = 0.0 ! ! D27 D(5,4,6,8) 61.8153 -DE/DX = 0.0 ! ! D28 D(5,4,6,9) -177.7024 -DE/DX = 0.0 ! ! D29 D(10,4,6,7) 65.8057 -DE/DX = 0.0 ! ! D30 D(10,4,6,8) -174.2904 -DE/DX = 0.0 ! ! D31 D(10,4,6,9) -53.8081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024819 -0.113419 0.007499 2 8 0 0.225487 0.058918 1.399131 3 8 0 1.607252 -0.387222 1.508783 4 6 0 2.225987 0.309702 0.418461 5 8 0 1.215229 0.399093 -0.580125 6 6 0 2.738755 1.680588 0.796655 7 1 0 3.130730 2.184673 -0.088956 8 1 0 1.930331 2.279385 1.216575 9 1 0 3.540043 1.589105 1.532450 10 1 0 3.026270 -0.358441 0.085103 11 1 0 -0.054307 -1.184754 -0.214519 12 6 0 -1.190939 0.662095 -0.429771 13 1 0 -2.084036 0.260550 0.051224 14 1 0 -1.079168 1.715377 -0.172937 15 1 0 -1.305987 0.568110 -1.510230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416548 0.000000 3 O 2.198390 1.456139 0.000000 4 C 2.278830 2.242010 1.434343 0.000000 5 O 1.423041 2.238920 2.266166 1.423656 0.000000 6 C 3.347638 3.051116 2.462370 1.511718 2.420513 7 H 3.864869 3.895340 3.389454 2.142790 2.664336 8 H 3.289126 2.805404 2.701954 2.145705 2.697220 9 H 4.192955 3.653153 2.764437 2.145830 3.359146 10 H 3.012435 3.121737 2.010299 1.094529 2.072741 11 H 1.096956 2.056423 2.523214 2.798894 2.062514 12 C 1.506882 2.390599 3.562153 3.538229 2.425164 13 H 2.142203 2.681679 4.021156 4.325919 3.361985 14 H 2.143791 2.630091 3.803414 3.640018 2.676315 15 H 2.130499 3.327021 4.302797 4.032551 2.692618 6 7 8 9 10 6 C 0.000000 7 H 1.091812 0.000000 8 H 1.090155 1.776046 0.000000 9 H 1.091708 1.775162 1.779729 0.000000 10 H 2.178672 2.551203 3.072365 2.480264 0.000000 11 H 4.127210 4.638240 4.241118 4.864726 3.203517 12 C 4.240748 4.594695 3.881805 5.204983 4.369375 13 H 5.082469 5.560187 4.642077 5.965681 5.147768 14 H 3.939271 4.236807 3.362430 4.925587 4.606726 15 H 4.787407 4.931304 4.564831 5.812430 4.708719 11 12 13 14 15 11 H 0.000000 12 C 2.179247 0.000000 13 H 2.505857 1.090971 0.000000 14 H 3.076171 1.089889 1.782282 0.000000 15 H 2.513584 1.090624 1.771466 1.776518 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100135 0.126492 0.345252 2 8 0 -0.486051 1.030710 -0.555803 3 8 0 0.774569 1.255740 0.137405 4 6 0 1.165442 -0.082784 0.473425 5 8 0 -0.057621 -0.777574 0.692925 6 6 0 1.986970 -0.755710 -0.602472 7 1 0 2.189668 -1.790258 -0.318436 8 1 0 1.443748 -0.747629 -1.547608 9 1 0 2.937226 -0.233072 -0.727735 10 1 0 1.713963 0.020163 1.414976 11 1 0 -1.417677 0.672452 1.242140 12 6 0 -2.241976 -0.577316 -0.341441 13 1 0 -3.015558 0.142102 -0.613884 14 1 0 -1.886748 -1.088966 -1.235804 15 1 0 -2.673605 -1.309894 0.341556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9792372 2.2598928 1.9220588 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19641 -19.19435 -19.14751 -10.28689 -10.28667 Alpha occ. eigenvalues -- -10.18009 -10.17012 -1.17141 -1.03697 -0.94740 Alpha occ. eigenvalues -- -0.76290 -0.75341 -0.63696 -0.63109 -0.54868 Alpha occ. eigenvalues -- -0.51693 -0.48206 -0.47922 -0.44691 -0.41833 Alpha occ. eigenvalues -- -0.40848 -0.40405 -0.39709 -0.38137 -0.37065 Alpha occ. eigenvalues -- -0.34399 -0.28653 -0.27395 Alpha virt. eigenvalues -- -0.01023 0.00983 0.01919 0.02115 0.04064 Alpha virt. eigenvalues -- 0.04639 0.05219 0.06185 0.06535 0.07389 Alpha virt. eigenvalues -- 0.08391 0.08771 0.09793 0.10873 0.11707 Alpha virt. eigenvalues -- 0.12795 0.13985 0.15572 0.16299 0.17053 Alpha virt. eigenvalues -- 0.17679 0.18410 0.18818 0.20217 0.20718 Alpha virt. eigenvalues -- 0.21749 0.23014 0.23371 0.23885 0.24391 Alpha virt. eigenvalues -- 0.25094 0.26837 0.27630 0.28401 0.29479 Alpha virt. eigenvalues -- 0.30144 0.32109 0.32671 0.32906 0.35233 Alpha virt. eigenvalues -- 0.37459 0.38813 0.41400 0.42812 0.44050 Alpha virt. eigenvalues -- 0.45432 0.47076 0.49333 0.49967 0.51451 Alpha virt. eigenvalues -- 0.54188 0.55632 0.57323 0.58177 0.58506 Alpha virt. eigenvalues -- 0.60353 0.61143 0.63762 0.64765 0.66047 Alpha virt. eigenvalues -- 0.68878 0.69599 0.71162 0.72050 0.76788 Alpha virt. eigenvalues -- 0.77097 0.84342 0.86370 0.90184 0.91396 Alpha virt. eigenvalues -- 0.93524 0.94666 0.96348 0.97190 0.99959 Alpha virt. eigenvalues -- 1.04605 1.05109 1.05874 1.08614 1.10223 Alpha virt. eigenvalues -- 1.11023 1.13050 1.15114 1.16650 1.19856 Alpha virt. eigenvalues -- 1.20697 1.23693 1.25495 1.27022 1.29610 Alpha virt. eigenvalues -- 1.31933 1.33208 1.33598 1.38644 1.42358 Alpha virt. eigenvalues -- 1.44970 1.45638 1.45999 1.51583 1.56956 Alpha virt. eigenvalues -- 1.59015 1.61322 1.65645 1.66571 1.71397 Alpha virt. eigenvalues -- 1.72901 1.77917 1.78868 1.80999 1.86821 Alpha virt. eigenvalues -- 1.87620 1.90295 1.94649 2.00439 2.09141 Alpha virt. eigenvalues -- 2.10439 2.14078 2.15258 2.17470 2.18351 Alpha virt. eigenvalues -- 2.19743 2.19862 2.21267 2.24273 2.25610 Alpha virt. eigenvalues -- 2.29047 2.33167 2.34396 2.35282 2.37927 Alpha virt. eigenvalues -- 2.40637 2.43551 2.44626 2.47424 2.52102 Alpha virt. eigenvalues -- 2.54637 2.55496 2.66096 2.67425 2.69158 Alpha virt. eigenvalues -- 2.71342 2.74235 2.79505 2.82800 2.83985 Alpha virt. eigenvalues -- 2.87749 3.17911 3.19052 3.25063 3.26009 Alpha virt. eigenvalues -- 3.27589 3.29264 3.30725 3.34836 3.39645 Alpha virt. eigenvalues -- 3.40041 3.41740 3.42732 3.45897 3.47885 Alpha virt. eigenvalues -- 3.50240 3.53128 3.57185 3.58371 3.59968 Alpha virt. eigenvalues -- 3.63045 3.68544 3.80071 3.85556 3.89082 Alpha virt. eigenvalues -- 4.04037 4.08916 4.21338 4.22859 4.23651 Alpha virt. eigenvalues -- 4.24178 4.44631 4.46644 4.89801 5.02818 Alpha virt. eigenvalues -- 5.07877 5.12106 5.42868 5.45087 5.48139 Alpha virt. eigenvalues -- 5.59503 5.79292 6.82272 6.90928 6.95296 Alpha virt. eigenvalues -- 7.02126 7.02704 7.05947 7.08874 7.10850 Alpha virt. eigenvalues -- 7.12025 7.15705 7.24498 7.30816 7.33555 Alpha virt. eigenvalues -- 7.51540 7.57941 23.85332 23.96026 24.01034 Alpha virt. eigenvalues -- 24.04111 49.92132 49.95224 50.01370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984390 0.366074 -0.083759 -0.255761 0.252323 0.047686 2 O 0.366074 8.004511 0.077807 -0.081980 -0.023795 0.021989 3 O -0.083759 0.077807 8.029854 0.299908 -0.024195 -0.086546 4 C -0.255761 -0.081980 0.299908 5.492928 0.243330 -0.214224 5 O 0.252323 -0.023795 -0.024195 0.243330 8.251363 -0.095499 6 C 0.047686 0.021989 -0.086546 -0.214224 -0.095499 5.472051 7 H -0.007397 -0.002021 0.008271 -0.007762 -0.004371 0.386990 8 H 0.012250 0.002811 -0.005435 -0.060966 -0.002573 0.431358 9 H 0.001531 0.002379 -0.005733 -0.053147 0.009918 0.417596 10 H 0.008748 0.011854 -0.063739 0.432119 -0.045524 -0.058143 11 H 0.464144 -0.035445 -0.011944 -0.011464 -0.071050 0.005745 12 C 0.084737 -0.128317 0.049559 -0.025830 -0.098357 0.018979 13 H -0.034781 -0.002974 -0.001100 -0.002856 0.008657 0.001206 14 H -0.042550 0.000090 -0.001178 0.000484 -0.001965 0.000598 15 H -0.032645 0.006880 -0.000345 -0.001580 -0.004828 0.000058 7 8 9 10 11 12 1 C -0.007397 0.012250 0.001531 0.008748 0.464144 0.084737 2 O -0.002021 0.002811 0.002379 0.011854 -0.035445 -0.128317 3 O 0.008271 -0.005435 -0.005733 -0.063739 -0.011944 0.049559 4 C -0.007762 -0.060966 -0.053147 0.432119 -0.011464 -0.025830 5 O -0.004371 -0.002573 0.009918 -0.045524 -0.071050 -0.098357 6 C 0.386990 0.431358 0.417596 -0.058143 0.005745 0.018979 7 H 0.549936 -0.025561 -0.028720 -0.002549 -0.000052 -0.000148 8 H -0.025561 0.532570 -0.025045 0.006022 0.000025 -0.003722 9 H -0.028720 -0.025045 0.555821 -0.002685 0.000108 0.000546 10 H -0.002549 0.006022 -0.002685 0.600251 0.002883 -0.003578 11 H -0.000052 0.000025 0.000108 0.002883 0.614564 -0.059051 12 C -0.000148 -0.003722 0.000546 -0.003578 -0.059051 5.302109 13 H -0.000000 0.000012 -0.000004 0.000045 -0.003099 0.408121 14 H -0.000012 0.000197 0.000004 0.000025 0.006326 0.417081 15 H 0.000010 -0.000020 -0.000003 -0.000065 -0.004225 0.405241 13 14 15 1 C -0.034781 -0.042550 -0.032645 2 O -0.002974 0.000090 0.006880 3 O -0.001100 -0.001178 -0.000345 4 C -0.002856 0.000484 -0.001580 5 O 0.008657 -0.001965 -0.004828 6 C 0.001206 0.000598 0.000058 7 H -0.000000 -0.000012 0.000010 8 H 0.000012 0.000197 -0.000020 9 H -0.000004 0.000004 -0.000003 10 H 0.000045 0.000025 -0.000065 11 H -0.003099 0.006326 -0.004225 12 C 0.408121 0.417081 0.405241 13 H 0.541036 -0.025625 -0.026269 14 H -0.025625 0.533945 -0.024623 15 H -0.026269 -0.024623 0.542890 Mulliken charges: 1 1 C 0.235011 2 O -0.219864 3 O -0.181424 4 C 0.246801 5 O -0.393433 6 C -0.349846 7 H 0.133385 8 H 0.138076 9 H 0.127434 10 H 0.114336 11 H 0.102537 12 C -0.367371 13 H 0.137632 14 H 0.137202 15 H 0.139523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337548 2 O -0.219864 3 O -0.181424 4 C 0.361137 5 O -0.393433 6 C 0.049049 12 C 0.046986 Electronic spatial extent (au): = 717.5875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3113 Y= -1.3339 Z= 0.4205 Tot= 1.4328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6275 YY= -46.8875 ZZ= -42.4411 XY= -0.9726 XZ= 0.3302 YZ= 2.0738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0245 YY= -5.2354 ZZ= -0.7891 XY= -0.9726 XZ= 0.3302 YZ= 2.0738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5981 YYY= 0.7603 ZZZ= 1.6070 XYY= -1.1791 XXY= -0.6753 XXZ= 2.5803 XZZ= 1.0611 YZZ= 1.8027 YYZ= -0.0890 XYZ= -0.7382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.1002 YYYY= -217.1037 ZZZZ= -130.8614 XXXY= 2.7332 XXXZ= 4.2333 YYYX= -1.7710 YYYZ= -2.8635 ZZZX= 3.6603 ZZZY= 0.5849 XXYY= -133.3772 XXZZ= -119.2182 YYZZ= -58.9926 XXYZ= -3.2165 YYXZ= -0.5790 ZZXY= 1.5060 N-N= 3.426379101395D+02 E-N=-1.583022609773D+03 KE= 3.815248298476D+02 B after Tr= -0.105535 0.177117 0.094093 Rot= 0.999920 0.005617 0.008666 -0.007248 Ang= 1.45 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,4,B5,3,A4,2,D3,0 H,6,B6,4,A5,3,D4,0 H,6,B7,4,A6,3,D5,0 H,6,B8,4,A7,3,D6,0 H,4,B9,3,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,12,B14,1,A13,2,D12,0 Variables: B1=1.41654805 B2=1.45613893 B3=1.43434255 B4=1.42365614 B5=1.51171799 B6=1.09181229 B7=1.09015483 B8=1.09170815 B9=1.09452882 B10=1.09695584 B11=1.50688216 B12=1.09097058 B13=1.089889 B14=1.09062383 A1=99.85341128 A2=101.72585534 A3=104.91798164 A4=113.37618976 A5=109.72661867 A6=110.05580468 A7=109.97342294 A8=104.49645418 A9=109.13964657 A10=109.67941859 A11=110.06648151 A12=110.25757403 A13=109.16173201 D1=46.72114267 D2=-32.48543691 D3=88.86720866 D4=-175.92709763 D5=-56.02321839 D6=64.45908535 D7=-148.35871607 D8=73.0313266 D9=-163.07060033 D10=-63.98395603 D11=57.06959074 D12=176.92918704 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 cis ozonide from trans -2-butene C1\\0,1\C,0.0248189031,-0.1134190616,0.0074985703\O,0.225486 8714,0.0589184746,1.3991308926\O,1.6072522329,-0.3872222495,1.50878265 8\C,2.2259873966,0.3097019156,0.4184606597\O,1.2152289439,0.3990933484 ,-0.5801250079\C,2.7387548407,1.6805883672,0.7966552728\H,3.1307299693 ,2.1846732894,-0.088956364\H,1.9303313686,2.2793845426,1.2165745242\H, 3.5400432939,1.5891051043,1.5324502965\H,3.0262697743,-0.3584406157,0. 0851034876\H,-0.0543072897,-1.1847542932,-0.2145194042\C,-1.1909388651 ,0.6620951395,-0.4297709453\H,-2.0840357436,0.2605498326,0.0512240056\ H,-1.0791684867,1.7153766559,-0.1729374106\H,-1.3059874509,0.568110442 2,-1.5102296655\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.9418332\RM SD=9.464e-09\RMSF=6.507e-05\Dipole=-0.0071519,0.2022122,-0.5261434\Qua drupole=4.0763127,-0.2807413,-3.7955713,0.6778235,1.4817041,1.5916923\ PG=C01 [X(C4H8O3)]\\@ The archive entry for this job was punched. THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 47 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 2.7 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:35:18 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-1704971/269133/Gau-389963.chk" ----------------------------------------- C4H8O3 cis ozonide from trans-2-butene C1 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0248189031,-0.1134190616,0.0074985703 O,0,0.2254868714,0.0589184746,1.3991308926 O,0,1.6072522329,-0.3872222495,1.508782658 C,0,2.2259873966,0.3097019156,0.4184606597 O,0,1.2152289439,0.3990933484,-0.5801250079 C,0,2.7387548407,1.6805883672,0.7966552728 H,0,3.1307299693,2.1846732894,-0.088956364 H,0,1.9303313686,2.2793845426,1.2165745242 H,0,3.5400432939,1.5891051043,1.5324502965 H,0,3.0262697743,-0.3584406157,0.0851034876 H,0,-0.0543072897,-1.1847542932,-0.2145194042 C,0,-1.1909388651,0.6620951395,-0.4297709453 H,0,-2.0840357436,0.2605498326,0.0512240056 H,0,-1.0791684867,1.7153766559,-0.1729374106 H,0,-1.3059874509,0.5681104422,-1.5102296655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.423 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5069 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4343 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4237 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.5117 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0945 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.091 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.0846 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.1396 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.6794 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 109.1781 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 111.6992 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 112.6872 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 99.8534 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 101.7259 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 104.918 calculate D2E/DX2 analytically ! ! A10 A(3,4,6) 113.3762 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 104.4965 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 111.0608 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 110.109 calculate D2E/DX2 analytically ! ! A14 A(6,4,10) 112.4426 calculate D2E/DX2 analytically ! ! A15 A(1,5,4) 106.359 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 109.7266 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 110.0558 calculate D2E/DX2 analytically ! ! A18 A(4,6,9) 109.9734 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.9703 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.7765 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 109.3117 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 110.0665 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 110.2576 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 109.1617 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.6185 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 108.5846 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 109.1204 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -43.4291 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 73.0313 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -163.0706 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 23.9464 calculate D2E/DX2 analytically ! ! D5 D(11,1,5,4) -92.4872 calculate D2E/DX2 analytically ! ! D6 D(12,1,5,4) 142.209 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) -63.984 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 57.0696 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) 176.9292 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,13) -178.8488 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,14) -57.7952 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,15) 62.0643 calculate D2E/DX2 analytically ! ! D13 D(11,1,12,13) 57.814 calculate D2E/DX2 analytically ! ! D14 D(11,1,12,14) 178.8676 calculate D2E/DX2 analytically ! ! D15 D(11,1,12,15) -61.2728 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 46.7211 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.4854 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) 88.8672 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,10) -148.3587 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,1) 5.9094 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,1) -116.9507 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,1) 117.8355 calculate D2E/DX2 analytically ! ! D23 D(3,4,6,7) -175.9271 calculate D2E/DX2 analytically ! ! D24 D(3,4,6,8) -56.0232 calculate D2E/DX2 analytically ! ! D25 D(3,4,6,9) 64.4591 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,7) -58.0886 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,8) 61.8153 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,9) -177.7024 calculate D2E/DX2 analytically ! ! D29 D(10,4,6,7) 65.8057 calculate D2E/DX2 analytically ! ! D30 D(10,4,6,8) -174.2904 calculate D2E/DX2 analytically ! ! D31 D(10,4,6,9) -53.8081 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 0.024819 -0.113419 0.007499 2 8 0 0.225487 0.058918 1.399131 3 8 0 1.607252 -0.387222 1.508783 4 6 0 2.225987 0.309702 0.418461 5 8 0 1.215229 0.399093 -0.580125 6 6 0 2.738755 1.680588 0.796655 7 1 0 3.130730 2.184673 -0.088956 8 1 0 1.930331 2.279385 1.216575 9 1 0 3.540043 1.589105 1.532450 10 1 0 3.026270 -0.358441 0.085103 11 1 0 -0.054307 -1.184754 -0.214519 12 6 0 -1.190939 0.662095 -0.429771 13 1 0 -2.084036 0.260550 0.051224 14 1 0 -1.079168 1.715377 -0.172937 15 1 0 -1.305987 0.568110 -1.510230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416548 0.000000 3 O 2.198390 1.456139 0.000000 4 C 2.278830 2.242010 1.434343 0.000000 5 O 1.423041 2.238920 2.266166 1.423656 0.000000 6 C 3.347638 3.051116 2.462370 1.511718 2.420513 7 H 3.864869 3.895340 3.389454 2.142790 2.664336 8 H 3.289126 2.805404 2.701954 2.145705 2.697220 9 H 4.192955 3.653153 2.764437 2.145830 3.359146 10 H 3.012435 3.121737 2.010299 1.094529 2.072741 11 H 1.096956 2.056423 2.523214 2.798894 2.062514 12 C 1.506882 2.390599 3.562153 3.538229 2.425164 13 H 2.142203 2.681679 4.021156 4.325919 3.361985 14 H 2.143791 2.630091 3.803414 3.640018 2.676315 15 H 2.130499 3.327021 4.302797 4.032551 2.692618 6 7 8 9 10 6 C 0.000000 7 H 1.091812 0.000000 8 H 1.090155 1.776046 0.000000 9 H 1.091708 1.775162 1.779729 0.000000 10 H 2.178672 2.551203 3.072365 2.480264 0.000000 11 H 4.127210 4.638240 4.241118 4.864726 3.203517 12 C 4.240748 4.594695 3.881805 5.204983 4.369375 13 H 5.082469 5.560187 4.642077 5.965681 5.147768 14 H 3.939271 4.236807 3.362430 4.925587 4.606726 15 H 4.787407 4.931304 4.564831 5.812430 4.708719 11 12 13 14 15 11 H 0.000000 12 C 2.179247 0.000000 13 H 2.505857 1.090971 0.000000 14 H 3.076171 1.089889 1.782282 0.000000 15 H 2.513584 1.090624 1.771466 1.776518 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100135 0.126492 0.345252 2 8 0 -0.486051 1.030710 -0.555803 3 8 0 0.774569 1.255740 0.137405 4 6 0 1.165442 -0.082784 0.473425 5 8 0 -0.057621 -0.777574 0.692925 6 6 0 1.986970 -0.755710 -0.602472 7 1 0 2.189668 -1.790258 -0.318436 8 1 0 1.443748 -0.747629 -1.547608 9 1 0 2.937226 -0.233072 -0.727735 10 1 0 1.713963 0.020163 1.414976 11 1 0 -1.417677 0.672452 1.242140 12 6 0 -2.241976 -0.577316 -0.341441 13 1 0 -3.015558 0.142102 -0.613884 14 1 0 -1.886748 -1.088966 -1.235804 15 1 0 -2.673605 -1.309894 0.341556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9792372 2.2598928 1.9220588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6379101395 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.92D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269133/Gau-389963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -382.941833232 A.U. after 1 cycles NFock= 1 Conv=0.54D-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 0.51360185D+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 canonical form, NReq=414963512. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.22D-14 2.08D-09 XBig12= 4.42D+01 1.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.22D-14 2.08D-09 XBig12= 8.44D+00 5.07D-01. 45 vectors produced by pass 2 Test12= 1.22D-14 2.08D-09 XBig12= 1.22D-01 4.85D-02. 45 vectors produced by pass 3 Test12= 1.22D-14 2.08D-09 XBig12= 4.45D-04 2.30D-03. 45 vectors produced by pass 4 Test12= 1.22D-14 2.08D-09 XBig12= 1.09D-06 9.50D-05. 34 vectors produced by pass 5 Test12= 1.22D-14 2.08D-09 XBig12= 1.47D-09 4.73D-06. 6 vectors produced by pass 6 Test12= 1.22D-14 2.08D-09 XBig12= 1.37D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 1.22D-14 2.08D-09 XBig12= 1.65D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 268 with 48 vectors. Isotropic polarizability for W= 0.000000 61.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19641 -19.19435 -19.14751 -10.28689 -10.28667 Alpha occ. eigenvalues -- -10.18009 -10.17012 -1.17141 -1.03697 -0.94740 Alpha occ. eigenvalues -- -0.76290 -0.75341 -0.63696 -0.63109 -0.54868 Alpha occ. eigenvalues -- -0.51693 -0.48206 -0.47922 -0.44691 -0.41833 Alpha occ. eigenvalues -- -0.40848 -0.40405 -0.39709 -0.38137 -0.37065 Alpha occ. eigenvalues -- -0.34399 -0.28654 -0.27395 Alpha virt. eigenvalues -- -0.01023 0.00983 0.01919 0.02115 0.04064 Alpha virt. eigenvalues -- 0.04639 0.05219 0.06185 0.06535 0.07389 Alpha virt. eigenvalues -- 0.08391 0.08771 0.09793 0.10873 0.11707 Alpha virt. eigenvalues -- 0.12795 0.13985 0.15572 0.16299 0.17053 Alpha virt. eigenvalues -- 0.17679 0.18410 0.18818 0.20217 0.20718 Alpha virt. eigenvalues -- 0.21749 0.23014 0.23371 0.23885 0.24391 Alpha virt. eigenvalues -- 0.25094 0.26837 0.27630 0.28401 0.29479 Alpha virt. eigenvalues -- 0.30144 0.32109 0.32671 0.32906 0.35233 Alpha virt. eigenvalues -- 0.37459 0.38813 0.41400 0.42812 0.44050 Alpha virt. eigenvalues -- 0.45432 0.47076 0.49333 0.49967 0.51451 Alpha virt. eigenvalues -- 0.54188 0.55632 0.57323 0.58177 0.58506 Alpha virt. eigenvalues -- 0.60353 0.61143 0.63762 0.64765 0.66047 Alpha virt. eigenvalues -- 0.68878 0.69599 0.71162 0.72050 0.76788 Alpha virt. eigenvalues -- 0.77097 0.84342 0.86370 0.90184 0.91396 Alpha virt. eigenvalues -- 0.93524 0.94666 0.96348 0.97190 0.99959 Alpha virt. eigenvalues -- 1.04605 1.05109 1.05874 1.08614 1.10223 Alpha virt. eigenvalues -- 1.11023 1.13050 1.15114 1.16650 1.19856 Alpha virt. eigenvalues -- 1.20697 1.23693 1.25495 1.27022 1.29610 Alpha virt. eigenvalues -- 1.31933 1.33208 1.33598 1.38644 1.42358 Alpha virt. eigenvalues -- 1.44970 1.45638 1.45999 1.51583 1.56956 Alpha virt. eigenvalues -- 1.59015 1.61322 1.65645 1.66571 1.71397 Alpha virt. eigenvalues -- 1.72901 1.77917 1.78868 1.80999 1.86821 Alpha virt. eigenvalues -- 1.87620 1.90295 1.94649 2.00439 2.09141 Alpha virt. eigenvalues -- 2.10439 2.14078 2.15258 2.17470 2.18351 Alpha virt. eigenvalues -- 2.19743 2.19862 2.21267 2.24273 2.25610 Alpha virt. eigenvalues -- 2.29047 2.33167 2.34396 2.35282 2.37927 Alpha virt. eigenvalues -- 2.40637 2.43551 2.44626 2.47424 2.52102 Alpha virt. eigenvalues -- 2.54637 2.55496 2.66096 2.67425 2.69158 Alpha virt. eigenvalues -- 2.71342 2.74235 2.79505 2.82800 2.83985 Alpha virt. eigenvalues -- 2.87749 3.17911 3.19052 3.25063 3.26009 Alpha virt. eigenvalues -- 3.27589 3.29264 3.30725 3.34836 3.39645 Alpha virt. eigenvalues -- 3.40041 3.41740 3.42732 3.45897 3.47885 Alpha virt. eigenvalues -- 3.50240 3.53128 3.57185 3.58371 3.59968 Alpha virt. eigenvalues -- 3.63045 3.68544 3.80071 3.85556 3.89082 Alpha virt. eigenvalues -- 4.04037 4.08916 4.21338 4.22859 4.23651 Alpha virt. eigenvalues -- 4.24178 4.44631 4.46644 4.89801 5.02818 Alpha virt. eigenvalues -- 5.07877 5.12106 5.42868 5.45087 5.48139 Alpha virt. eigenvalues -- 5.59503 5.79292 6.82272 6.90928 6.95296 Alpha virt. eigenvalues -- 7.02126 7.02704 7.05947 7.08874 7.10850 Alpha virt. eigenvalues -- 7.12025 7.15705 7.24498 7.30816 7.33555 Alpha virt. eigenvalues -- 7.51540 7.57941 23.85332 23.96026 24.01034 Alpha virt. eigenvalues -- 24.04111 49.92132 49.95224 50.01369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984389 0.366074 -0.083759 -0.255761 0.252322 0.047686 2 O 0.366074 8.004511 0.077807 -0.081980 -0.023795 0.021989 3 O -0.083759 0.077807 8.029854 0.299908 -0.024195 -0.086546 4 C -0.255761 -0.081980 0.299908 5.492928 0.243330 -0.214224 5 O 0.252322 -0.023795 -0.024195 0.243330 8.251364 -0.095499 6 C 0.047686 0.021989 -0.086546 -0.214224 -0.095499 5.472051 7 H -0.007397 -0.002021 0.008271 -0.007762 -0.004371 0.386990 8 H 0.012250 0.002811 -0.005435 -0.060966 -0.002573 0.431359 9 H 0.001531 0.002379 -0.005733 -0.053147 0.009918 0.417596 10 H 0.008748 0.011854 -0.063739 0.432119 -0.045524 -0.058143 11 H 0.464144 -0.035445 -0.011944 -0.011464 -0.071050 0.005745 12 C 0.084737 -0.128317 0.049559 -0.025830 -0.098357 0.018979 13 H -0.034781 -0.002974 -0.001100 -0.002856 0.008657 0.001206 14 H -0.042550 0.000090 -0.001178 0.000484 -0.001965 0.000598 15 H -0.032645 0.006880 -0.000345 -0.001580 -0.004828 0.000058 7 8 9 10 11 12 1 C -0.007397 0.012250 0.001531 0.008748 0.464144 0.084737 2 O -0.002021 0.002811 0.002379 0.011854 -0.035445 -0.128317 3 O 0.008271 -0.005435 -0.005733 -0.063739 -0.011944 0.049559 4 C -0.007762 -0.060966 -0.053147 0.432119 -0.011464 -0.025830 5 O -0.004371 -0.002573 0.009918 -0.045524 -0.071050 -0.098357 6 C 0.386990 0.431359 0.417596 -0.058143 0.005745 0.018979 7 H 0.549936 -0.025561 -0.028720 -0.002549 -0.000052 -0.000148 8 H -0.025561 0.532570 -0.025045 0.006022 0.000025 -0.003722 9 H -0.028720 -0.025045 0.555821 -0.002685 0.000108 0.000546 10 H -0.002549 0.006022 -0.002685 0.600251 0.002883 -0.003578 11 H -0.000052 0.000025 0.000108 0.002883 0.614564 -0.059051 12 C -0.000148 -0.003722 0.000546 -0.003578 -0.059051 5.302109 13 H -0.000000 0.000012 -0.000004 0.000045 -0.003099 0.408121 14 H -0.000012 0.000197 0.000004 0.000025 0.006326 0.417081 15 H 0.000010 -0.000020 -0.000003 -0.000065 -0.004225 0.405241 13 14 15 1 C -0.034781 -0.042550 -0.032645 2 O -0.002974 0.000090 0.006880 3 O -0.001100 -0.001178 -0.000345 4 C -0.002856 0.000484 -0.001580 5 O 0.008657 -0.001965 -0.004828 6 C 0.001206 0.000598 0.000058 7 H -0.000000 -0.000012 0.000010 8 H 0.000012 0.000197 -0.000020 9 H -0.000004 0.000004 -0.000003 10 H 0.000045 0.000025 -0.000065 11 H -0.003099 0.006326 -0.004225 12 C 0.408121 0.417081 0.405241 13 H 0.541036 -0.025625 -0.026269 14 H -0.025625 0.533945 -0.024623 15 H -0.026269 -0.024623 0.542890 Mulliken charges: 1 1 C 0.235012 2 O -0.219864 3 O -0.181424 4 C 0.246801 5 O -0.393434 6 C -0.349845 7 H 0.133385 8 H 0.138076 9 H 0.127434 10 H 0.114336 11 H 0.102537 12 C -0.367371 13 H 0.137632 14 H 0.137202 15 H 0.139523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337549 2 O -0.219864 3 O -0.181424 4 C 0.361137 5 O -0.393434 6 C 0.049049 12 C 0.046986 APT charges: 1 1 C 0.783488 2 O -0.342339 3 O -0.380928 4 C 0.793233 5 O -0.747124 6 C -0.042849 7 H 0.007600 8 H 0.016537 9 H 0.000535 10 H -0.049597 11 H -0.083155 12 C 0.003820 13 H 0.012546 14 H 0.013965 15 H 0.014269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.700333 2 O -0.342339 3 O -0.380928 4 C 0.743636 5 O -0.747124 6 C -0.018177 12 C 0.044600 Electronic spatial extent (au): = 717.5875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3113 Y= -1.3339 Z= 0.4205 Tot= 1.4328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6275 YY= -46.8875 ZZ= -42.4411 XY= -0.9726 XZ= 0.3302 YZ= 2.0739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0245 YY= -5.2354 ZZ= -0.7891 XY= -0.9726 XZ= 0.3302 YZ= 2.0739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5981 YYY= 0.7603 ZZZ= 1.6070 XYY= -1.1791 XXY= -0.6753 XXZ= 2.5803 XZZ= 1.0611 YZZ= 1.8027 YYZ= -0.0890 XYZ= -0.7382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.1002 YYYY= -217.1037 ZZZZ= -130.8614 XXXY= 2.7332 XXXZ= 4.2333 YYYX= -1.7710 YYYZ= -2.8635 ZZZX= 3.6603 ZZZY= 0.5849 XXYY= -133.3772 XXZZ= -119.2182 YYZZ= -58.9926 XXYZ= -3.2165 YYXZ= -0.5790 ZZXY= 1.5060 N-N= 3.426379101395D+02 E-N=-1.583022629248D+03 KE= 3.815248394328D+02 Exact polarizability: 74.543 -0.085 55.615 1.148 1.126 54.065 Approx polarizability: 93.995 1.480 80.830 4.832 -1.428 78.563 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0007 -0.0002 3.8461 7.1980 10.4876 Low frequencies --- 86.2808 198.6778 225.2885 Diagonal vibrational polarizability: 7.8598829 6.1151745 15.1699453 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 A A A Frequencies -- 86.2783 198.6778 225.2884 Red. masses -- 3.3909 1.1235 1.2850 Frc consts -- 0.0149 0.0261 0.0384 IR Inten -- 3.4733 0.7856 0.4727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.03 2 8 0.05 0.00 0.02 -0.02 0.03 0.02 0.05 -0.05 -0.07 3 8 0.02 0.02 0.07 0.01 0.01 -0.03 -0.01 0.00 0.04 4 6 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.03 5 8 -0.00 0.09 0.22 -0.00 0.02 0.00 -0.01 0.00 0.01 6 6 -0.22 -0.03 -0.15 -0.01 -0.05 0.03 -0.02 0.05 -0.02 7 1 -0.26 -0.05 -0.21 -0.01 -0.04 0.09 -0.45 -0.12 -0.31 8 1 -0.38 0.03 -0.06 -0.01 -0.12 0.03 0.16 0.56 -0.12 9 1 -0.20 -0.11 -0.31 -0.01 -0.07 -0.02 0.19 -0.25 0.33 10 1 0.17 -0.03 -0.09 -0.00 0.02 -0.01 -0.01 -0.02 0.03 11 1 -0.17 0.04 -0.08 -0.03 -0.02 0.02 0.04 0.08 -0.07 12 6 0.14 -0.10 -0.15 0.03 -0.02 -0.02 -0.02 -0.01 0.05 13 1 0.15 -0.17 -0.33 -0.25 -0.14 0.44 -0.11 -0.05 0.19 14 1 0.32 -0.14 -0.05 -0.03 0.44 -0.31 -0.10 0.06 -0.02 15 1 0.07 -0.08 -0.17 0.40 -0.42 -0.22 0.12 -0.08 0.07 4 5 6 A A A Frequencies -- 238.4435 318.5949 385.7644 Red. masses -- 2.0081 3.0193 2.9896 Frc consts -- 0.0673 0.1806 0.2621 IR Inten -- 2.4786 3.2642 0.1102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.00 -0.10 0.10 0.08 -0.10 -0.04 2 8 -0.11 0.11 0.11 -0.07 -0.15 0.04 0.01 -0.05 -0.04 3 8 0.01 0.02 -0.09 -0.03 -0.03 -0.12 -0.11 0.13 0.11 4 6 0.01 0.02 -0.04 0.04 0.03 -0.00 0.06 0.15 0.01 5 8 0.02 0.02 -0.05 0.07 -0.03 0.16 0.14 -0.04 -0.10 6 6 0.03 -0.10 0.04 0.05 0.06 -0.02 -0.12 -0.11 0.05 7 1 -0.42 -0.21 -0.03 -0.03 0.01 -0.13 -0.39 -0.10 0.31 8 1 0.24 0.20 -0.08 0.11 0.21 -0.05 -0.28 -0.26 0.14 9 1 0.25 -0.44 0.32 0.09 0.02 0.10 0.01 -0.42 -0.23 10 1 -0.01 0.06 -0.04 0.08 0.13 -0.04 0.07 0.19 0.00 11 1 -0.06 -0.11 0.11 -0.02 -0.11 0.10 0.13 -0.12 -0.01 12 6 0.06 -0.05 -0.04 -0.04 0.18 -0.13 -0.02 0.05 -0.01 13 1 0.14 -0.06 -0.28 0.15 0.44 0.00 0.10 0.22 0.09 14 1 0.22 -0.18 0.10 -0.05 0.41 -0.26 -0.18 0.05 -0.07 15 1 -0.10 0.05 -0.02 -0.28 0.07 -0.41 -0.13 0.09 -0.03 7 8 9 A A A Frequencies -- 469.9131 520.5420 690.7888 Red. masses -- 3.3047 3.4073 5.7726 Frc consts -- 0.4299 0.5440 1.6230 IR Inten -- 10.2637 6.5942 2.7402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.08 0.02 0.14 0.12 0.17 -0.03 -0.23 2 8 -0.01 0.03 -0.01 -0.04 -0.11 -0.08 -0.14 0.28 -0.09 3 8 -0.07 0.02 0.16 -0.19 -0.01 0.10 -0.18 -0.09 -0.03 4 6 0.05 0.00 -0.16 -0.07 -0.03 -0.10 -0.06 -0.16 0.06 5 8 0.02 0.10 0.14 -0.05 -0.02 -0.04 0.11 -0.13 0.18 6 6 0.20 -0.11 -0.10 0.06 -0.05 -0.04 -0.02 -0.02 0.03 7 1 0.14 -0.06 0.14 0.05 -0.01 0.10 0.08 -0.05 -0.17 8 1 0.47 -0.29 -0.26 0.24 -0.17 -0.15 -0.02 0.12 0.03 9 1 0.25 -0.16 0.09 0.07 -0.04 0.10 -0.09 0.12 0.11 10 1 0.20 -0.06 -0.24 -0.02 -0.04 -0.12 0.01 0.12 -0.01 11 1 -0.18 -0.00 -0.12 0.20 0.26 0.11 0.18 -0.10 -0.19 12 6 -0.14 -0.03 -0.03 0.23 0.11 0.06 0.16 0.07 0.04 13 1 -0.14 0.01 0.06 0.18 -0.02 -0.13 0.21 0.23 0.29 14 1 -0.32 -0.09 -0.06 0.60 0.23 0.13 -0.30 -0.07 -0.06 15 1 -0.11 0.03 0.06 0.21 -0.03 -0.11 0.21 0.25 0.27 10 11 12 A A A Frequencies -- 741.8386 831.2560 867.6085 Red. masses -- 3.2787 4.5900 2.9951 Frc consts -- 1.0631 1.8687 1.3283 IR Inten -- 1.1648 0.5107 17.1844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.02 -0.05 0.10 0.01 0.05 -0.06 -0.08 2 8 -0.14 -0.03 -0.03 0.04 0.03 -0.01 -0.09 -0.13 0.07 3 8 -0.06 -0.12 0.04 -0.03 0.30 -0.06 0.04 0.19 -0.00 4 6 0.17 -0.07 0.18 0.06 -0.05 0.12 -0.06 -0.10 0.06 5 8 0.11 0.14 -0.08 -0.06 -0.27 0.10 -0.07 0.13 -0.04 6 6 0.09 -0.06 -0.01 0.14 -0.10 -0.09 0.03 -0.09 -0.04 7 1 0.08 -0.17 -0.43 0.12 -0.17 -0.33 0.24 -0.11 -0.28 8 1 -0.40 0.25 0.27 -0.13 0.05 0.06 0.05 0.06 -0.05 9 1 0.05 -0.09 -0.41 0.13 -0.15 -0.36 -0.07 0.12 0.05 10 1 0.07 0.09 0.23 -0.09 0.07 0.17 -0.16 -0.27 0.14 11 1 -0.03 0.10 0.02 0.16 0.12 0.06 -0.24 -0.20 -0.07 12 6 -0.05 0.00 -0.02 -0.09 0.01 -0.03 0.13 0.02 -0.00 13 1 -0.10 -0.08 -0.12 -0.29 -0.30 -0.25 0.22 0.23 0.30 14 1 0.09 0.04 0.01 0.21 -0.02 0.11 -0.32 -0.12 -0.09 15 1 -0.02 -0.04 -0.06 0.10 -0.10 -0.02 0.15 0.24 0.25 13 14 15 A A A Frequencies -- 872.3917 900.9464 921.0009 Red. masses -- 3.0212 4.1025 3.1406 Frc consts -- 1.3547 1.9620 1.5696 IR Inten -- 19.9689 9.0893 28.1467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.12 -0.00 -0.15 0.09 0.01 0.07 0.04 2 8 0.12 -0.10 0.22 0.26 0.11 0.04 0.09 -0.00 0.02 3 8 -0.14 -0.06 -0.09 -0.22 -0.04 -0.09 -0.08 0.10 -0.03 4 6 0.00 0.02 -0.02 -0.01 0.04 0.06 -0.08 -0.21 -0.00 5 8 0.04 -0.02 -0.01 -0.11 0.10 -0.04 0.21 0.07 -0.03 6 6 -0.01 0.04 0.01 0.09 -0.08 -0.05 -0.12 -0.05 0.05 7 1 -0.12 0.05 0.12 0.16 -0.15 -0.36 0.23 -0.02 -0.09 8 1 -0.02 -0.05 0.01 -0.12 0.13 0.07 0.19 0.04 -0.12 9 1 0.05 -0.08 -0.04 0.03 -0.02 -0.23 -0.27 0.33 0.49 10 1 0.03 0.17 -0.06 -0.17 0.22 0.12 0.10 -0.14 -0.11 11 1 -0.15 -0.10 -0.02 -0.11 0.02 -0.05 0.21 0.03 0.12 12 6 0.02 0.08 -0.07 0.04 -0.07 0.06 -0.11 -0.05 -0.01 13 1 -0.31 -0.25 0.01 0.32 0.28 0.17 -0.09 -0.09 -0.18 14 1 -0.17 -0.27 0.06 -0.07 0.11 -0.09 0.10 0.08 -0.00 15 1 0.49 0.25 0.42 -0.33 -0.09 -0.19 -0.23 -0.18 -0.22 16 17 18 A A A Frequencies -- 1060.9424 1109.9864 1125.7084 Red. masses -- 1.5701 2.2977 3.6952 Frc consts -- 1.0413 1.6679 2.7590 IR Inten -- 5.2439 8.9417 230.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 -0.16 0.07 0.03 0.26 -0.08 0.01 2 8 -0.01 0.00 -0.02 0.02 0.01 -0.03 -0.04 0.01 0.04 3 8 0.02 -0.03 0.04 -0.02 0.04 -0.01 -0.09 0.02 -0.03 4 6 0.00 0.13 -0.04 0.21 -0.05 -0.06 0.26 -0.08 -0.07 5 8 -0.01 -0.02 -0.01 -0.03 -0.08 -0.02 -0.19 0.07 0.01 6 6 -0.04 -0.13 0.03 -0.07 0.00 0.07 -0.04 0.04 0.07 7 1 0.38 -0.16 -0.42 0.08 0.02 0.02 -0.03 0.06 0.14 8 1 0.07 0.26 -0.03 -0.04 0.13 0.07 -0.10 0.10 0.11 9 1 -0.26 0.34 0.22 -0.13 0.16 0.24 -0.05 0.07 0.14 10 1 0.05 0.37 -0.09 0.48 0.03 -0.22 0.28 -0.39 -0.07 11 1 0.02 -0.05 0.03 -0.46 0.08 -0.08 0.49 0.16 -0.04 12 6 -0.02 0.06 -0.03 0.08 -0.05 0.01 -0.09 0.02 -0.04 13 1 -0.20 -0.16 -0.06 0.23 0.22 0.25 -0.24 -0.22 -0.20 14 1 0.04 -0.10 0.08 -0.20 0.01 -0.13 0.04 -0.11 0.06 15 1 0.22 0.05 0.11 -0.12 0.13 0.06 0.11 -0.11 -0.06 19 20 21 A A A Frequencies -- 1139.3224 1143.1448 1160.1734 Red. masses -- 2.2052 2.1767 2.3296 Frc consts -- 1.6865 1.6759 1.8475 IR Inten -- 28.9037 18.6431 25.6287 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.03 -0.10 -0.14 -0.02 0.03 0.01 0.26 2 8 -0.04 -0.02 0.06 0.01 0.04 -0.05 0.01 0.04 -0.10 3 8 0.00 -0.04 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.00 4 6 0.02 0.10 0.16 0.08 0.01 0.18 -0.03 -0.03 0.05 5 8 -0.04 -0.04 -0.02 0.01 0.03 -0.02 0.02 0.01 -0.01 6 6 -0.06 -0.04 -0.11 -0.06 0.01 -0.11 0.01 0.02 -0.03 7 1 0.17 0.06 0.08 0.08 0.12 0.23 -0.05 0.04 0.09 8 1 0.38 -0.19 -0.36 0.34 -0.24 -0.33 0.03 -0.10 -0.05 9 1 -0.03 0.02 0.24 0.02 -0.05 0.25 0.06 -0.08 -0.01 10 1 0.17 0.26 0.06 0.22 -0.20 0.13 -0.07 -0.14 0.09 11 1 0.22 0.30 -0.07 -0.21 -0.23 -0.00 0.01 -0.01 0.27 12 6 -0.01 -0.11 -0.02 0.00 0.11 0.04 0.02 -0.01 -0.17 13 1 0.17 0.13 0.07 -0.15 -0.13 -0.10 -0.22 -0.12 0.23 14 1 -0.25 0.02 -0.19 0.32 0.03 0.21 -0.52 -0.42 -0.14 15 1 -0.27 -0.03 -0.11 0.25 -0.01 0.08 0.18 0.26 0.25 22 23 24 A A A Frequencies -- 1306.9195 1359.7800 1381.4472 Red. masses -- 1.2459 1.2292 1.2249 Frc consts -- 1.2538 1.3391 1.3773 IR Inten -- 6.8452 13.5244 28.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.00 -0.09 0.04 -0.06 -0.02 -0.02 2 8 0.00 -0.01 -0.02 -0.02 0.00 0.03 0.00 0.00 0.01 3 8 0.02 0.02 0.02 0.02 0.01 0.00 -0.00 -0.00 -0.02 4 6 -0.04 -0.10 0.03 -0.04 -0.06 0.01 -0.07 0.06 0.04 5 8 -0.05 0.03 -0.01 0.02 0.00 -0.02 -0.00 0.00 -0.01 6 6 0.02 0.04 -0.01 0.01 0.02 -0.01 0.01 0.01 0.06 7 1 -0.09 0.01 0.01 -0.06 0.00 0.00 0.05 -0.07 -0.26 8 1 -0.06 -0.11 0.04 -0.05 -0.07 0.03 0.11 -0.05 -0.00 9 1 0.08 -0.08 -0.02 0.04 -0.04 0.01 0.04 -0.10 -0.25 10 1 0.40 0.70 -0.30 0.12 0.29 -0.11 0.57 -0.41 -0.28 11 1 0.09 -0.37 0.24 -0.14 0.73 -0.51 0.40 0.11 0.06 12 6 -0.01 0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.02 -0.03 13 1 -0.00 -0.01 -0.03 -0.05 0.00 0.05 0.07 0.10 0.11 14 1 0.01 -0.00 0.01 0.06 -0.10 0.08 0.08 0.02 -0.01 15 1 0.01 -0.02 -0.00 0.10 -0.01 0.01 0.07 0.08 0.12 25 26 27 A A A Frequencies -- 1399.7027 1412.4089 1428.2398 Red. masses -- 1.2360 1.3349 1.4980 Frc consts -- 1.4268 1.5690 1.8004 IR Inten -- 3.0004 43.4656 26.3852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.02 -0.01 -0.01 -0.13 -0.05 -0.04 2 8 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 3 8 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 0.01 4 6 0.03 -0.01 -0.01 -0.05 0.04 0.04 0.05 -0.03 -0.03 5 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 6 6 0.02 -0.03 -0.06 0.09 -0.06 -0.08 -0.04 0.02 0.02 7 1 -0.10 0.04 0.27 -0.27 -0.00 0.37 0.15 0.03 -0.09 8 1 -0.17 0.13 0.06 -0.34 0.25 0.18 0.10 -0.07 -0.06 9 1 -0.06 0.16 0.21 -0.11 0.35 0.23 0.06 -0.16 -0.02 10 1 -0.19 0.15 0.10 0.30 -0.18 -0.13 -0.24 0.19 0.11 11 1 0.48 0.09 0.11 0.09 0.03 -0.00 0.61 0.15 0.08 12 6 -0.04 -0.05 -0.06 0.06 0.03 0.03 0.11 0.04 0.02 13 1 0.20 0.30 0.21 -0.14 -0.22 -0.07 -0.22 -0.29 0.06 14 1 0.31 0.09 0.01 -0.24 -0.08 -0.03 -0.28 -0.13 -0.03 15 1 0.22 0.15 0.32 -0.18 -0.04 -0.20 -0.29 0.06 -0.22 28 29 30 A A A Frequencies -- 1483.3638 1484.7490 1487.1210 Red. masses -- 1.0435 1.0473 1.0528 Frc consts -- 1.3528 1.3603 1.3718 IR Inten -- 2.2780 1.4150 8.4939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.01 -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 6 -0.03 0.01 -0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.03 -0.00 -0.03 -0.02 -0.03 0.02 -0.01 -0.00 -0.01 7 1 0.53 0.15 0.17 0.03 0.07 0.33 0.30 0.10 0.13 8 1 -0.24 0.26 0.11 0.28 0.45 -0.15 -0.12 0.20 0.06 9 1 0.24 -0.42 0.17 -0.10 0.03 -0.43 0.13 -0.23 0.05 10 1 0.06 -0.05 -0.06 0.02 0.06 -0.02 0.06 -0.02 -0.05 11 1 0.03 0.01 0.02 -0.04 -0.04 0.01 -0.12 -0.02 -0.05 12 6 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.01 -0.03 -0.02 13 1 0.18 0.14 -0.17 -0.06 0.10 0.35 -0.28 -0.25 0.19 14 1 -0.18 -0.15 0.03 0.16 -0.31 0.24 0.28 0.32 -0.10 15 1 0.24 -0.23 -0.09 -0.09 -0.12 -0.21 -0.38 0.41 0.21 31 32 33 A A A Frequencies -- 1489.5346 3002.8280 3037.3602 Red. masses -- 1.0578 1.0846 1.0649 Frc consts -- 1.3828 5.7623 5.7882 IR Inten -- 7.2548 60.5309 18.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.02 -0.04 -0.07 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 6 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.06 5 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.01 0.02 -0.02 0.00 0.00 -0.00 0.03 -0.01 -0.01 7 1 0.02 -0.04 -0.24 -0.00 0.00 -0.00 -0.07 0.39 -0.11 8 1 -0.25 -0.31 0.13 0.00 0.00 0.00 0.12 -0.00 0.21 9 1 0.09 -0.05 0.36 -0.00 -0.00 0.00 -0.38 -0.22 0.05 10 1 0.00 -0.08 0.01 -0.02 -0.00 -0.04 0.37 0.06 0.65 11 1 -0.04 -0.08 0.03 -0.28 0.50 0.81 -0.01 0.01 0.02 12 6 -0.01 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.10 0.10 0.48 0.03 -0.03 0.01 -0.00 0.00 -0.00 14 1 0.25 -0.35 0.28 0.02 -0.03 -0.05 0.00 -0.01 -0.01 15 1 -0.17 -0.09 -0.23 0.01 0.03 -0.03 -0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 3041.2917 3048.6415 3106.2385 Red. masses -- 1.0554 1.0342 1.1022 Frc consts -- 5.7516 5.6633 6.2661 IR Inten -- 20.5607 8.1012 13.4185 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 6 -0.02 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.02 0.02 0.03 0.00 -0.00 -0.00 -0.04 -0.08 0.02 7 1 0.08 -0.43 0.12 -0.00 0.01 -0.00 -0.14 0.68 -0.19 8 1 -0.24 0.01 -0.40 0.00 -0.00 0.00 -0.02 -0.02 -0.02 9 1 0.39 0.22 -0.05 -0.01 -0.00 0.00 0.60 0.32 -0.07 10 1 0.30 0.06 0.54 0.00 0.00 0.01 0.01 0.00 0.01 11 1 -0.01 0.02 0.02 0.00 -0.01 -0.02 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.04 -0.02 -0.02 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 0.43 -0.41 0.15 0.01 -0.01 0.00 14 1 -0.00 0.00 0.00 -0.19 0.26 0.45 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.22 0.38 -0.36 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3118.4260 3123.5898 3128.5087 Red. masses -- 1.1021 1.1029 1.1037 Frc consts -- 6.3147 6.3401 6.3646 IR Inten -- 8.6960 15.7161 14.7241 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 -0.01 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 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.07 0.01 -0.06 -0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.05 -0.31 0.07 0.00 -0.02 0.01 8 1 0.00 0.00 0.01 0.42 -0.01 0.74 0.04 -0.00 0.07 9 1 -0.00 -0.00 0.00 0.32 0.19 -0.05 0.03 0.02 -0.00 10 1 -0.00 -0.00 -0.00 0.06 0.01 0.11 0.01 0.00 0.01 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.07 12 6 -0.02 0.08 -0.05 -0.00 0.00 0.01 0.06 -0.03 -0.07 13 1 0.50 -0.46 0.17 0.02 -0.02 0.01 -0.24 0.23 -0.10 14 1 0.02 -0.01 -0.06 0.02 -0.03 -0.06 -0.27 0.39 0.67 15 1 -0.29 -0.47 0.44 0.02 0.03 -0.03 -0.16 -0.29 0.26 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 362.453353 798.595939 938.962537 X 0.999912 -0.010830 -0.007695 Y 0.011493 0.995677 0.092170 Z 0.006664 -0.092251 0.995714 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23897 0.10846 0.09224 Rotational constants (GHZ): 4.97924 2.25989 1.92206 Zero-point vibrational energy 322087.1 (Joules/Mol) 76.98067 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.14 285.85 324.14 343.07 458.39 (Kelvin) 555.03 676.10 748.94 993.89 1067.34 1195.99 1248.30 1255.18 1296.26 1325.11 1526.46 1597.02 1619.64 1639.23 1644.73 1669.23 1880.37 1956.42 1987.59 2013.86 2032.14 2054.92 2134.23 2136.22 2139.64 2143.11 4320.40 4370.08 4375.74 4386.32 4469.18 4486.72 4494.15 4501.23 Zero-point correction= 0.122677 (Hartree/Particle) Thermal correction to Energy= 0.129751 Thermal correction to Enthalpy= 0.130695 Thermal correction to Gibbs Free Energy= 0.091692 Sum of electronic and zero-point Energies= -382.819157 Sum of electronic and thermal Energies= -382.812082 Sum of electronic and thermal Enthalpies= -382.811138 Sum of electronic and thermal Free Energies= -382.850141 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.420 25.829 82.089 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.099 Vibrational 79.642 19.867 15.153 Vibration 1 0.601 1.959 3.743 Vibration 2 0.637 1.842 2.145 Vibration 3 0.650 1.803 1.916 Vibration 4 0.656 1.782 1.814 Vibration 5 0.705 1.638 1.317 Vibration 6 0.754 1.501 1.016 Vibration 7 0.827 1.317 0.738 Vibration 8 0.876 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.667809D-42 -42.175348 -97.112327 Total V=0 0.178599D+15 14.251878 32.816163 Vib (Bot) 0.857813D-55 -55.066607 -126.795549 Vib (Bot) 1 0.238456D+01 0.377407 0.869013 Vib (Bot) 2 0.100412D+01 0.001784 0.004108 Vib (Bot) 3 0.876035D+00 -0.057478 -0.132349 Vib (Bot) 4 0.822917D+00 -0.084644 -0.194900 Vib (Bot) 5 0.590530D+00 -0.228758 -0.526735 Vib (Bot) 6 0.466796D+00 -0.330873 -0.761864 Vib (Bot) 7 0.358973D+00 -0.444938 -1.024507 Vib (Bot) 8 0.309933D+00 -0.508732 -1.171398 Vib (V=0) 0.229413D+02 1.360619 3.132940 Vib (V=0) 1 0.293641D+01 0.467817 1.077188 Vib (V=0) 2 0.162172D+01 0.209975 0.483486 Vib (V=0) 3 0.150868D+01 0.178597 0.411236 Vib (V=0) 4 0.146291D+01 0.165217 0.380427 Vib (V=0) 5 0.127377D+01 0.105092 0.241984 Vib (V=0) 6 0.118403D+01 0.073363 0.168925 Vib (V=0) 7 0.111552D+01 0.047476 0.109319 Vib (V=0) 8 0.108827D+01 0.036736 0.084587 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.186620D+06 5.270959 12.136832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106648 -0.000031165 -0.000256701 2 8 -0.000027367 0.000068681 0.000100230 3 8 0.000117573 0.000035235 -0.000081806 4 6 0.000002596 -0.000100387 0.000164274 5 8 -0.000162996 0.000012376 0.000029939 6 6 -0.000030993 -0.000004381 0.000001335 7 1 -0.000012299 -0.000000492 0.000009985 8 1 0.000025586 -0.000025731 -0.000017204 9 1 -0.000007904 0.000003551 -0.000009133 10 1 -0.000044937 0.000022009 0.000000094 11 1 0.000007225 0.000027051 0.000036783 12 6 0.000023961 -0.000005478 0.000028606 13 1 0.000007687 0.000007516 -0.000015198 14 1 -0.000000738 -0.000019087 -0.000010350 15 1 -0.000004042 0.000010301 0.000019146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256701 RMS 0.000065076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169187 RMS 0.000033675 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 --- 0.00191 0.00248 0.00415 0.02304 0.04233 Eigenvalues --- 0.04271 0.04327 0.04353 0.04398 0.04970 Eigenvalues --- 0.06977 0.07268 0.08918 0.09232 0.11158 Eigenvalues --- 0.11963 0.12506 0.12586 0.14528 0.14741 Eigenvalues --- 0.15222 0.16460 0.19054 0.22579 0.23988 Eigenvalues --- 0.24443 0.28528 0.29644 0.30885 0.31617 Eigenvalues --- 0.33183 0.33630 0.33820 0.33849 0.34010 Eigenvalues --- 0.34499 0.34679 0.35479 0.37132 Angle between quadratic step and forces= 65.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071912 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67689 0.00011 0.00000 0.00074 0.00074 2.67763 R2 2.68916 -0.00017 0.00000 -0.00091 -0.00091 2.68824 R3 2.07295 -0.00003 0.00000 -0.00011 -0.00011 2.07284 R4 2.84759 -0.00003 0.00000 -0.00011 -0.00011 2.84749 R5 2.75170 0.00004 0.00000 0.00027 0.00027 2.75198 R6 2.71051 -0.00013 0.00000 -0.00068 -0.00068 2.70984 R7 2.69032 0.00006 0.00000 0.00051 0.00051 2.69083 R8 2.85673 -0.00004 0.00000 -0.00012 -0.00012 2.85661 R9 2.06836 -0.00005 0.00000 -0.00014 -0.00014 2.06822 R10 2.06323 -0.00001 0.00000 -0.00004 -0.00004 2.06318 R11 2.06009 -0.00004 0.00000 -0.00011 -0.00011 2.05998 R12 2.06303 -0.00001 0.00000 -0.00004 -0.00004 2.06299 R13 2.06164 -0.00002 0.00000 -0.00006 -0.00006 2.06158 R14 2.05959 -0.00002 0.00000 -0.00006 -0.00006 2.05954 R15 2.06098 -0.00002 0.00000 -0.00004 -0.00004 2.06094 A1 1.81662 -0.00001 0.00000 -0.00017 -0.00017 1.81644 A2 1.90485 -0.00000 0.00000 -0.00051 -0.00051 1.90434 A3 1.91427 -0.00002 0.00000 -0.00028 -0.00028 1.91399 A4 1.90552 0.00001 0.00000 0.00061 0.00061 1.90613 A5 1.94952 -0.00001 0.00000 0.00004 0.00004 1.94956 A6 1.96676 0.00002 0.00000 0.00025 0.00025 1.96702 A7 1.74277 -0.00002 0.00000 -0.00040 -0.00040 1.74237 A8 1.77545 -0.00003 0.00000 0.00006 0.00006 1.77551 A9 1.83116 0.00004 0.00000 0.00016 0.00016 1.83133 A10 1.97879 -0.00002 0.00000 0.00018 0.00018 1.97897 A11 1.82381 -0.00000 0.00000 0.00021 0.00021 1.82402 A12 1.93838 -0.00003 0.00000 -0.00052 -0.00052 1.93786 A13 1.92177 -0.00001 0.00000 -0.00020 -0.00020 1.92156 A14 1.96249 0.00002 0.00000 0.00019 0.00019 1.96269 A15 1.85631 -0.00000 0.00000 -0.00008 -0.00008 1.85624 A16 1.91509 0.00000 0.00000 0.00003 0.00003 1.91512 A17 1.92084 -0.00001 0.00000 -0.00017 -0.00017 1.92067 A18 1.91940 0.00001 0.00000 0.00012 0.00012 1.91952 A19 1.90189 -0.00000 0.00000 -0.00004 -0.00004 1.90185 A20 1.89851 -0.00000 0.00000 0.00004 0.00004 1.89855 A21 1.90785 0.00000 0.00000 0.00002 0.00002 1.90787 A22 1.92102 0.00001 0.00000 0.00014 0.00014 1.92117 A23 1.92436 -0.00000 0.00000 -0.00008 -0.00008 1.92428 A24 1.90523 0.00001 0.00000 0.00011 0.00011 1.90534 A25 1.91320 -0.00000 0.00000 0.00003 0.00003 1.91324 A26 1.89516 -0.00001 0.00000 -0.00007 -0.00007 1.89509 A27 1.90451 -0.00001 0.00000 -0.00014 -0.00014 1.90437 D1 -0.75798 -0.00002 0.00000 -0.00089 -0.00089 -0.75887 D2 1.27464 -0.00001 0.00000 -0.00051 -0.00051 1.27413 D3 -2.84612 0.00000 0.00000 -0.00071 -0.00071 -2.84683 D4 0.41794 0.00002 0.00000 0.00144 0.00144 0.41938 D5 -1.61421 0.00002 0.00000 0.00183 0.00183 -1.61237 D6 2.48202 -0.00000 0.00000 0.00103 0.00103 2.48304 D7 -1.11673 -0.00001 0.00000 -0.00020 -0.00020 -1.11693 D8 0.99605 -0.00000 0.00000 -0.00012 -0.00012 0.99593 D9 3.08800 -0.00001 0.00000 -0.00027 -0.00027 3.08773 D10 -3.12150 0.00002 0.00000 0.00015 0.00015 -3.12135 D11 -1.00872 0.00002 0.00000 0.00023 0.00023 -1.00848 D12 1.08323 0.00001 0.00000 0.00008 0.00008 1.08331 D13 1.00904 -0.00001 0.00000 -0.00087 -0.00087 1.00817 D14 3.12183 -0.00001 0.00000 -0.00080 -0.00080 3.12103 D15 -1.06941 -0.00001 0.00000 -0.00095 -0.00095 -1.07036 D16 0.81544 -0.00001 0.00000 0.00004 0.00004 0.81548 D17 -0.56698 -0.00000 0.00000 0.00065 0.00065 -0.56633 D18 1.55103 -0.00002 0.00000 0.00023 0.00023 1.55125 D19 -2.58935 -0.00000 0.00000 0.00072 0.00072 -2.58863 D20 0.10314 -0.00001 0.00000 -0.00132 -0.00132 0.10182 D21 -2.04117 -0.00000 0.00000 -0.00135 -0.00135 -2.04252 D22 2.05662 -0.00000 0.00000 -0.00108 -0.00108 2.05554 D23 -3.07051 -0.00000 0.00000 0.00109 0.00109 -3.06942 D24 -0.97779 -0.00001 0.00000 0.00095 0.00095 -0.97684 D25 1.12502 -0.00001 0.00000 0.00095 0.00095 1.12597 D26 -1.01384 0.00002 0.00000 0.00106 0.00106 -1.01278 D27 1.07888 0.00001 0.00000 0.00092 0.00092 1.07980 D28 -3.10149 0.00002 0.00000 0.00092 0.00092 -3.10057 D29 1.14853 -0.00000 0.00000 0.00055 0.00055 1.14907 D30 -3.04194 -0.00001 0.00000 0.00041 0.00041 -3.04153 D31 -0.93913 -0.00001 0.00000 0.00041 0.00041 -0.93872 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.093802D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4169 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4226 -DE/DX = -0.0002 ! ! R3 R(1,11) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5068 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4563 -DE/DX = 0.0 ! ! R6 R(3,4) 1.434 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.4239 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.5117 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.0746 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.1106 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6636 -DE/DX = 0.0 ! ! A4 A(5,1,11) 109.2132 -DE/DX = 0.0 ! ! A5 A(5,1,12) 111.7016 -DE/DX = 0.0 ! ! A6 A(11,1,12) 112.7017 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.8307 -DE/DX = 0.0 ! ! A8 A(2,3,4) 101.7295 -DE/DX = 0.0 ! ! A9 A(3,4,5) 104.9274 -DE/DX = 0.0 ! ! A10 A(3,4,6) 113.3865 -DE/DX = 0.0 ! ! A11 A(3,4,10) 104.5088 -DE/DX = 0.0 ! ! A12 A(5,4,6) 111.0311 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.0975 -DE/DX = 0.0 ! ! A14 A(6,4,10) 112.4537 -DE/DX = 0.0 ! ! A15 A(1,5,4) 106.3545 -DE/DX = 0.0 ! ! A16 A(4,6,7) 109.7286 -DE/DX = 0.0 ! ! A17 A(4,6,8) 110.0461 -DE/DX = 0.0 ! ! A18 A(4,6,9) 109.9804 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.9678 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.7787 -DE/DX = 0.0 ! ! A21 A(8,6,9) 109.313 -DE/DX = 0.0 ! ! A22 A(1,12,13) 110.0747 -DE/DX = 0.0 ! ! A23 A(1,12,14) 110.2529 -DE/DX = 0.0 ! ! A24 A(1,12,15) 109.1682 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.6203 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.5807 -DE/DX = 0.0 ! ! A27 A(14,12,15) 109.1124 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -43.4802 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 73.0023 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -163.1113 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 24.0288 -DE/DX = 0.0 ! ! D5 D(11,1,5,4) -92.3821 -DE/DX = 0.0 ! ! D6 D(12,1,5,4) 142.268 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -63.9954 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 57.0627 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) 176.9136 -DE/DX = 0.0 ! ! D10 D(5,1,12,13) -178.8399 -DE/DX = 0.0 ! ! D11 D(5,1,12,14) -57.7819 -DE/DX = 0.0 ! ! D12 D(5,1,12,15) 62.0691 -DE/DX = 0.0 ! ! D13 D(11,1,12,13) 57.764 -DE/DX = 0.0 ! ! D14 D(11,1,12,14) 178.822 -DE/DX = 0.0 ! ! D15 D(11,1,12,15) -61.3271 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 46.7236 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.4481 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 88.8801 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) -148.3176 -DE/DX = 0.0 ! ! D20 D(3,4,5,1) 5.8339 -DE/DX = 0.0 ! ! D21 D(6,4,5,1) -117.0278 -DE/DX = 0.0 ! ! D22 D(10,4,5,1) 117.7738 -DE/DX = 0.0 ! ! D23 D(3,4,6,7) -175.8645 -DE/DX = 0.0 ! ! D24 D(3,4,6,8) -55.9686 -DE/DX = 0.0 ! ! D25 D(3,4,6,9) 64.5135 -DE/DX = 0.0 ! ! D26 D(5,4,6,7) -58.0277 -DE/DX = 0.0 ! ! D27 D(5,4,6,8) 61.8682 -DE/DX = 0.0 ! ! D28 D(5,4,6,9) -177.6497 -DE/DX = 0.0 ! ! D29 D(10,4,6,7) 65.8371 -DE/DX = 0.0 ! ! D30 D(10,4,6,8) -174.267 -DE/DX = 0.0 ! ! D31 D(10,4,6,9) -53.7849 -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 0.563707D+00 0.143280D+01 0.477931D+01 x -0.715224D-02 -0.181792D-01 -0.606392D-01 y 0.202214D+00 0.513976D+00 0.171444D+01 z -0.526141D+00 -0.133732D+01 -0.446081D+01 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 0.614079D+02 0.909971D+01 0.101248D+02 aniso 0.199450D+02 0.295555D+01 0.328849D+01 xx 0.729466D+02 0.108096D+02 0.120273D+02 yx 0.252899D+01 0.374758D+00 0.416975D+00 yy 0.561316D+02 0.831784D+01 0.925485D+01 zx 0.510002D+01 0.755745D+00 0.840879D+00 zy -0.307524D+00 -0.455704D-01 -0.507039D-01 zz 0.551454D+02 0.817170D+01 0.909225D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04621267 0.19487189 -0.09070606 8 0.39278868 -1.05338204 -2.43324225 8 2.99911554 -0.34689075 -2.96220723 6 4.19750079 -0.83986937 -0.58150687 8 2.31194353 -0.31612862 1.26462213 6 5.16344097 -3.51669711 -0.33155465 1 5.92758140 -3.80727836 1.56279335 1 3.62846485 -4.85400369 -0.64690672 1 6.65948178 -3.85767430 -1.71057127 1 5.71470979 0.56111776 -0.46564595 1 -0.10274452 2.23550755 -0.42345736 6 -2.23711100 -0.87126889 1.23540548 1 -3.93799794 -0.48504944 0.13624238 1 -2.02738545 -2.90380488 1.49372834 1 -2.42901561 0.02745382 3.08015753 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.563707D+00 0.143280D+01 0.477931D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.563707D+00 0.143280D+01 0.477931D+01 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 0.614079D+02 0.909971D+01 0.101248D+02 aniso 0.199450D+02 0.295555D+01 0.328849D+01 xx 0.728262D+02 0.107917D+02 0.120074D+02 yx -0.423712D+01 -0.627876D+00 -0.698607D+00 yy 0.558186D+02 0.827146D+01 0.920324D+01 zx -0.407481D+01 -0.603824D+00 -0.671845D+00 zy -0.495809D+00 -0.734713D-01 -0.817479D-01 zz 0.555789D+02 0.823594D+01 0.916372D+01 ---------------------------------------------------------------------- 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 cis ozonide from trans-2-butene C1\\0,1\C,0.024818 9031,-0.1134190616,0.0074985703\O,0.2254868714,0.0589184746,1.39913089 26\O,1.6072522329,-0.3872222495,1.508782658\C,2.2259873966,0.309701915 6,0.4184606597\O,1.2152289439,0.3990933484,-0.5801250079\C,2.738754840 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TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 23 minutes 51.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 30.4 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:36:48 2025.