Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509248/Gau-2376.inp" -scrdir="/scratch/webmo-13362/509248/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2377. 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 23-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C4H8O3 trans-2-butene molozonide opening TS ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 1 B3 3 A2 2 D1 0 C 2 B4 3 A3 4 D2 0 H 2 B5 3 A4 5 D3 0 H 5 B6 2 A5 6 D4 0 H 5 B7 2 A6 7 D5 0 H 5 B8 2 A7 7 D6 0 O 1 B9 9 A8 8 D7 0 C 1 B10 10 A9 9 D8 0 H 11 B11 1 A10 10 D9 0 H 11 B12 1 A11 12 D10 0 H 11 B13 1 A12 12 D11 0 H 1 B14 10 A13 11 D12 0 Variables: B1 1.904 B2 1.26962 B3 2.20332 B4 1.52559 B5 1.11061 B6 1.09643 B7 1.09317 B8 1.09603 B9 1.33874 B10 1.50477 B11 1.09746 B12 1.0901 B13 1.09349 B14 1.0903 A1 101.83964 A2 55.04135 A3 119.65419 A4 116.8284 A5 108.58579 A6 110.26721 A7 112.2071 A8 97.49324 A9 118.70273 A10 108.76065 A11 110.86926 A12 109.69047 A13 108.75987 D1 153.60543 D2 -96.09349 D3 -145.38067 D4 75.81977 D5 118.0891 D6 -119.37339 D7 -21.26608 D8 -158.95038 D9 -51.99364 D10 119.14256 D11 -118.92052 D12 -139.57798 Add virtual bond connecting atoms C2 and C1 Dist= 3.60D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.904 estimate D2E/DX2 ! ! R2 R(1,10) 1.3387 estimate D2E/DX2 ! ! R3 R(1,11) 1.5048 estimate D2E/DX2 ! ! R4 R(1,15) 1.0903 estimate D2E/DX2 ! ! R5 R(2,3) 1.2696 estimate D2E/DX2 ! ! R6 R(2,5) 1.5256 estimate D2E/DX2 ! ! R7 R(2,6) 1.1106 estimate D2E/DX2 ! ! R8 R(4,10) 1.3251 estimate D2E/DX2 ! ! R9 R(5,7) 1.0964 estimate D2E/DX2 ! ! R10 R(5,8) 1.0932 estimate D2E/DX2 ! ! R11 R(5,9) 1.096 estimate D2E/DX2 ! ! R12 R(11,12) 1.0975 estimate D2E/DX2 ! ! R13 R(11,13) 1.0901 estimate D2E/DX2 ! ! R14 R(11,14) 1.0935 estimate D2E/DX2 ! ! A1 A(2,1,10) 94.9617 estimate D2E/DX2 ! ! A2 A(2,1,11) 104.9791 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.4647 estimate D2E/DX2 ! ! A4 A(10,1,11) 118.7027 estimate D2E/DX2 ! ! A5 A(10,1,15) 108.7599 estimate D2E/DX2 ! ! A6 A(11,1,15) 118.5428 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.8396 estimate D2E/DX2 ! ! A8 A(1,2,5) 107.3201 estimate D2E/DX2 ! ! A9 A(1,2,6) 90.4682 estimate D2E/DX2 ! ! A10 A(3,2,5) 119.6542 estimate D2E/DX2 ! ! A11 A(3,2,6) 116.8284 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.5122 estimate D2E/DX2 ! ! A13 A(2,5,7) 108.5858 estimate D2E/DX2 ! ! A14 A(2,5,8) 110.2672 estimate D2E/DX2 ! ! A15 A(2,5,9) 112.2071 estimate D2E/DX2 ! ! A16 A(7,5,8) 107.9539 estimate D2E/DX2 ! ! A17 A(7,5,9) 108.0574 estimate D2E/DX2 ! ! A18 A(8,5,9) 109.6457 estimate D2E/DX2 ! ! A19 A(1,10,4) 111.6053 estimate D2E/DX2 ! ! A20 A(1,11,12) 108.7607 estimate D2E/DX2 ! ! A21 A(1,11,13) 110.8693 estimate D2E/DX2 ! ! A22 A(1,11,14) 109.6905 estimate D2E/DX2 ! ! A23 A(12,11,13) 108.4386 estimate D2E/DX2 ! ! A24 A(12,11,14) 108.8301 estimate D2E/DX2 ! ! A25 A(13,11,14) 110.2031 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -53.247 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 73.2587 estimate D2E/DX2 ! ! D3 D(10,1,2,6) -170.8188 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 68.2367 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -165.2575 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -49.335 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -164.6993 estimate D2E/DX2 ! ! D8 D(15,1,2,5) -38.1936 estimate D2E/DX2 ! ! D9 D(15,1,2,6) 77.7289 estimate D2E/DX2 ! ! D10 D(2,1,10,4) 68.6162 estimate D2E/DX2 ! ! D11 D(11,1,10,4) -41.4631 estimate D2E/DX2 ! ! D12 D(15,1,10,4) 178.9589 estimate D2E/DX2 ! ! D13 D(2,1,11,12) -156.3869 estimate D2E/DX2 ! ! D14 D(2,1,11,13) -37.2444 estimate D2E/DX2 ! ! D15 D(2,1,11,14) 84.6926 estimate D2E/DX2 ! ! D16 D(10,1,11,12) -51.9936 estimate D2E/DX2 ! ! D17 D(10,1,11,13) 67.1489 estimate D2E/DX2 ! ! D18 D(10,1,11,14) -170.9142 estimate D2E/DX2 ! ! D19 D(15,1,11,12) 83.6667 estimate D2E/DX2 ! ! D20 D(15,1,11,13) -157.1908 estimate D2E/DX2 ! ! D21 D(15,1,11,14) -35.2539 estimate D2E/DX2 ! ! D22 D(1,2,5,7) 174.5398 estimate D2E/DX2 ! ! D23 D(1,2,5,8) -67.3711 estimate D2E/DX2 ! ! D24 D(1,2,5,9) 55.1664 estimate D2E/DX2 ! ! D25 D(3,2,5,7) -70.3187 estimate D2E/DX2 ! ! D26 D(3,2,5,8) 47.7704 estimate D2E/DX2 ! ! D27 D(3,2,5,9) 170.3079 estimate D2E/DX2 ! ! D28 D(6,2,5,7) 75.8198 estimate D2E/DX2 ! ! D29 D(6,2,5,8) -166.0911 estimate D2E/DX2 ! ! D30 D(6,2,5,9) -43.5536 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= 79 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.904000 3 8 0 1.242613 0.000000 2.164493 4 8 0 2.031350 0.802755 0.289545 5 6 0 -0.866429 1.170665 2.358185 6 1 0 -0.514039 -0.984450 1.913076 7 1 0 -0.961158 1.132430 3.449846 8 1 0 -0.390540 2.118762 2.094243 9 1 0 -1.873834 1.131741 1.928184 10 8 0 0.798054 1.068609 -0.115788 11 6 0 0.538968 -1.350027 -0.388933 12 1 0 0.960714 -1.283803 -1.399949 13 1 0 1.328291 -1.664501 0.294000 14 1 0 -0.272011 -2.083533 -0.392165 15 1 0 -1.003172 0.274449 -0.327218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.904000 0.000000 3 O 2.495820 1.269624 0.000000 4 O 2.203324 2.716112 2.186767 0.000000 5 C 2.771677 1.525595 2.419924 3.579350 0.000000 6 H 2.212066 1.110613 2.029330 3.508412 2.228636 7 H 3.756016 2.143796 2.791261 4.364778 1.096430 8 H 3.004584 2.162837 2.676056 3.294595 1.093171 9 H 2.917189 2.189219 3.323993 4.247803 1.096030 10 O 1.338739 2.420405 2.557194 1.325139 2.983532 11 C 1.504769 2.714885 2.972823 2.705920 3.984431 12 H 2.128609 3.672492 3.799061 2.890394 4.846281 13 H 2.149734 2.669648 2.505324 2.565475 4.137127 14 H 2.137497 3.112471 3.629284 3.755112 4.302042 15 H 1.090297 2.461709 3.365635 3.141310 2.834306 6 7 8 9 10 6 H 0.000000 7 H 2.653820 0.000000 8 H 3.110948 1.770907 0.000000 9 H 2.515459 1.774382 1.789398 0.000000 10 O 3.170635 3.976512 2.720260 3.364639 0.000000 11 C 2.557678 4.811361 4.366079 4.165312 2.447760 12 H 3.638769 5.749111 5.060900 4.994596 2.685026 13 H 2.545203 4.798309 4.528613 4.554464 2.814066 14 H 2.565287 5.057509 4.884215 4.276429 3.340273 15 H 2.615911 3.873513 3.104880 2.565120 1.979850 11 12 13 14 15 11 C 0.000000 12 H 1.097455 0.000000 13 H 1.090102 1.774685 0.000000 14 H 1.093495 1.781799 1.790916 0.000000 15 H 2.240743 2.726857 3.095345 2.469594 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 0.599545 -0.580871 -0.618637 2 6 0 -0.972645 -0.439804 0.446040 3 8 0 -0.656653 0.485513 1.255906 4 8 0 0.933150 1.467847 0.120347 5 6 0 -2.148917 -0.241410 -0.504992 6 1 0 -0.837454 -1.483711 0.800218 7 1 0 -3.076746 -0.255612 0.079037 8 1 0 -2.076581 0.731063 -0.999041 9 1 0 -2.210086 -1.034273 -1.259253 10 8 0 0.642877 0.719469 -0.934009 11 6 0 1.648006 -1.135220 0.307513 12 1 0 2.638707 -0.857565 -0.074361 13 1 0 1.537202 -0.723065 1.310595 14 1 0 1.574074 -2.225812 0.337060 15 1 0 0.339959 -1.149825 -1.511753 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6747361 2.2891294 2.0796809 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.0288208300 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= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704785630 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0089 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29095 -19.20263 -19.14878 -10.29470 -10.26480 Alpha occ. eigenvalues -- -10.20614 -10.18634 -1.20565 -1.01799 -0.90016 Alpha occ. eigenvalues -- -0.76738 -0.74000 -0.62664 -0.58734 -0.54341 Alpha occ. eigenvalues -- -0.51389 -0.49684 -0.46677 -0.43094 -0.42400 Alpha occ. eigenvalues -- -0.40965 -0.40891 -0.39456 -0.38342 -0.33679 Alpha occ. eigenvalues -- -0.27951 -0.26135 -0.24827 Alpha virt. eigenvalues -- -0.11611 0.06123 0.08090 0.10447 0.11302 Alpha virt. eigenvalues -- 0.13393 0.14438 0.15205 0.16482 0.17745 Alpha virt. eigenvalues -- 0.19428 0.20844 0.24108 0.25362 0.30885 Alpha virt. eigenvalues -- 0.46121 0.51277 0.52174 0.55207 0.56869 Alpha virt. eigenvalues -- 0.58301 0.59986 0.62443 0.69031 0.72383 Alpha virt. eigenvalues -- 0.73939 0.76619 0.78369 0.82356 0.82830 Alpha virt. eigenvalues -- 0.85810 0.86456 0.86787 0.88737 0.89888 Alpha virt. eigenvalues -- 0.91219 0.92868 0.95342 0.95518 0.99435 Alpha virt. eigenvalues -- 1.01579 1.05098 1.09138 1.14903 1.15245 Alpha virt. eigenvalues -- 1.24169 1.27059 1.35636 1.37661 1.42362 Alpha virt. eigenvalues -- 1.44193 1.49776 1.53143 1.56720 1.60302 Alpha virt. eigenvalues -- 1.70691 1.72841 1.75083 1.76366 1.82665 Alpha virt. eigenvalues -- 1.87289 1.88272 1.93034 1.99261 2.01280 Alpha virt. eigenvalues -- 2.10474 2.12000 2.17544 2.18994 2.20276 Alpha virt. eigenvalues -- 2.22979 2.25265 2.29113 2.31339 2.33575 Alpha virt. eigenvalues -- 2.37185 2.45583 2.51655 2.54587 2.59443 Alpha virt. eigenvalues -- 2.63183 2.74495 2.78377 2.86352 2.93756 Alpha virt. eigenvalues -- 2.99731 3.60084 3.88705 3.99132 4.17952 Alpha virt. eigenvalues -- 4.25707 4.43533 4.47112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048838 0.143270 -0.023338 -0.093204 -0.022347 -0.023799 2 C 0.143270 4.821351 0.395663 -0.016116 0.315358 0.345934 3 O -0.023338 0.395663 8.097270 0.041022 -0.067695 -0.048673 4 O -0.093204 -0.016116 0.041022 8.145820 -0.000050 0.001928 5 C -0.022347 0.315358 -0.067695 -0.000050 5.280079 -0.096216 6 H -0.023799 0.345934 -0.048673 0.001928 -0.096216 0.679783 7 H 0.002748 -0.025849 -0.000456 -0.000120 0.366557 0.000208 8 H -0.006194 -0.022265 0.001301 0.001291 0.362933 0.005085 9 H -0.001600 -0.018861 0.003556 0.000011 0.330578 0.006020 10 O 0.264795 -0.039128 -0.026861 0.092423 -0.001749 0.000844 11 C 0.349376 -0.028787 -0.015354 0.010867 0.002676 -0.005104 12 H -0.031210 0.002461 0.000193 0.002187 -0.000112 0.000340 13 H -0.029249 -0.005147 0.014424 0.004369 0.001015 -0.004652 14 H -0.027517 -0.001317 0.000158 0.000761 -0.000040 0.001891 15 H 0.352788 -0.016007 0.001498 0.004789 0.000590 0.000507 7 8 9 10 11 12 1 C 0.002748 -0.006194 -0.001600 0.264795 0.349376 -0.031210 2 C -0.025849 -0.022265 -0.018861 -0.039128 -0.028787 0.002461 3 O -0.000456 0.001301 0.003556 -0.026861 -0.015354 0.000193 4 O -0.000120 0.001291 0.000011 0.092423 0.010867 0.002187 5 C 0.366557 0.362933 0.330578 -0.001749 0.002676 -0.000112 6 H 0.000208 0.005085 0.006020 0.000844 -0.005104 0.000340 7 H 0.537503 -0.023814 -0.028254 0.000183 -0.000056 0.000002 8 H -0.023814 0.521544 -0.024220 0.002558 0.000093 0.000002 9 H -0.028254 -0.024220 0.596930 0.000374 -0.000026 -0.000002 10 O 0.000183 0.002558 0.000374 7.878186 -0.037505 -0.002983 11 C -0.000056 0.000093 -0.000026 -0.037505 5.146510 0.365571 12 H 0.000002 0.000002 -0.000002 -0.002983 0.365571 0.532148 13 H -0.000014 -0.000017 -0.000043 -0.002449 0.368162 -0.024237 14 H -0.000001 -0.000004 -0.000011 0.002356 0.359528 -0.025117 15 H -0.000070 0.000011 0.001771 -0.033613 -0.045250 0.000023 13 14 15 1 C -0.029249 -0.027517 0.352788 2 C -0.005147 -0.001317 -0.016007 3 O 0.014424 0.000158 0.001498 4 O 0.004369 0.000761 0.004789 5 C 0.001015 -0.000040 0.000590 6 H -0.004652 0.001891 0.000507 7 H -0.000014 -0.000001 -0.000070 8 H -0.000017 -0.000004 0.000011 9 H -0.000043 -0.000011 0.001771 10 O -0.002449 0.002356 -0.033613 11 C 0.368162 0.359528 -0.045250 12 H -0.024237 -0.025117 0.000023 13 H 0.476465 -0.024097 0.003954 14 H -0.024097 0.554468 -0.002048 15 H 0.003954 -0.002048 0.554787 Mulliken charges: 1 1 C 0.096642 2 C 0.149437 3 O -0.372710 4 O -0.195978 5 C -0.471577 6 H 0.135902 7 H 0.171434 8 H 0.181699 9 H 0.133776 10 O -0.097429 11 C -0.470701 12 H 0.180733 13 H 0.221514 14 H 0.160988 15 H 0.176268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272911 2 C 0.285339 3 O -0.372710 4 O -0.195978 5 C 0.015332 10 O -0.097429 11 C 0.092534 Electronic spatial extent (au): = 718.9777 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1055 Y= -3.9591 Z= -2.0188 Tot= 4.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5370 YY= -42.7619 ZZ= -43.1231 XY= -1.5362 XZ= 0.5691 YZ= -0.8028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9370 YY= -1.2879 ZZ= -1.6491 XY= -1.5362 XZ= 0.5691 YZ= -0.8028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1912 YYY= 2.9602 ZZZ= -2.8381 XYY= 0.6678 XXY= 0.3505 XXZ= 0.6598 XZZ= 3.4970 YZZ= -0.0468 YYZ= -0.7320 XYZ= 1.3128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.5795 YYYY= -235.7679 ZZZZ= -176.4803 XXXY= 2.5601 XXXZ= -11.7262 YYYX= 0.1051 YYYZ= 0.0747 ZZZX= -2.3291 ZZZY= 1.5055 XXYY= -122.8095 XXZZ= -111.2998 YYZZ= -66.4952 XXYZ= -2.1143 YYXZ= -0.0298 ZZXY= 3.0605 N-N= 3.320288208300D+02 E-N=-1.559511299588D+03 KE= 3.793418138336D+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 -0.000006580 -0.000060542 -0.007051926 2 6 -0.000172703 0.000015308 0.007020300 3 8 0.000082369 -0.000002010 -0.000002528 4 8 0.000042347 -0.000029396 0.000002554 5 6 0.000057070 -0.000049962 -0.000022658 6 1 0.000052964 0.000016783 -0.000012430 7 1 -0.000014897 0.000018203 0.000002437 8 1 0.000001032 -0.000003179 0.000002137 9 1 -0.000008584 0.000007127 0.000005519 10 8 -0.000044862 0.000034419 0.000009695 11 6 -0.000044629 0.000063227 0.000030015 12 1 0.000020631 -0.000018285 -0.000005870 13 1 0.000017879 -0.000008202 -0.000001869 14 1 0.000008026 -0.000001162 -0.000004909 15 1 0.000009938 0.000017670 0.000029533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051926 RMS 0.001483842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006990239 RMS 0.000841734 Search for a saddle point. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00427 0.00703 0.02502 0.03954 Eigenvalues --- 0.04047 0.05461 0.05570 0.05836 0.05863 Eigenvalues --- 0.05888 0.06096 0.08118 0.08470 0.10926 Eigenvalues --- 0.13652 0.15381 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19802 0.23953 Eigenvalues --- 0.25000 0.29834 0.31882 0.32535 0.33965 Eigenvalues --- 0.34080 0.34125 0.34412 0.34449 0.34778 Eigenvalues --- 0.34801 0.57489 0.60669 0.76388 Eigenvectors required to have negative eigenvalues: D2 D5 D1 D3 D8 1 0.33333 0.33333 0.33333 0.33333 0.33333 D4 D6 D7 D9 D18 1 0.33333 0.33333 0.33333 0.33333 -0.00000 RFO step: Lambda0=2.300044768D-03 Lambda=-4.45552140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01848176 RMS(Int)= 0.00006411 Iteration 2 RMS(Cart)= 0.00008645 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59804 0.00699 0.00000 0.06372 0.06372 3.66176 R2 2.52985 0.00000 0.00000 0.00000 0.00000 2.52985 R3 2.84360 -0.00003 0.00000 -0.00011 -0.00011 2.84349 R4 2.06036 -0.00001 0.00000 -0.00004 -0.00004 2.06032 R5 2.39924 0.00008 0.00000 0.00010 0.00010 2.39935 R6 2.88296 -0.00004 0.00000 -0.00014 -0.00014 2.88281 R7 2.09875 -0.00004 0.00000 -0.00012 -0.00012 2.09863 R8 2.50415 0.00005 0.00000 0.00008 0.00008 2.50423 R9 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R10 2.06579 -0.00000 0.00000 -0.00001 -0.00001 2.06579 R11 2.07120 0.00001 0.00000 0.00002 0.00002 2.07122 R12 2.07389 0.00001 0.00000 0.00004 0.00004 2.07393 R13 2.05999 0.00001 0.00000 0.00004 0.00004 2.06004 R14 2.06641 -0.00001 0.00000 -0.00002 -0.00002 2.06639 A1 1.65740 -0.00000 0.00000 -0.00013 -0.00013 1.65727 A2 1.83223 0.00000 0.00000 -0.00006 -0.00006 1.83217 A3 1.87561 -0.00002 0.00000 -0.00019 -0.00019 1.87542 A4 2.07175 -0.00001 0.00000 -0.00006 -0.00006 2.07169 A5 1.89822 -0.00000 0.00000 0.00003 0.00003 1.89825 A6 2.06896 0.00002 0.00000 0.00028 0.00028 2.06924 A7 1.77744 -0.00001 0.00000 -0.00017 -0.00017 1.77726 A8 1.87309 -0.00001 0.00000 -0.00014 -0.00014 1.87295 A9 1.57897 -0.00000 0.00000 -0.00007 -0.00007 1.57890 A10 2.08836 0.00001 0.00000 -0.00001 -0.00001 2.08835 A11 2.03904 -0.00002 0.00000 -0.00011 -0.00011 2.03893 A12 1.99861 0.00002 0.00000 0.00035 0.00035 1.99896 A13 1.89518 0.00003 0.00000 0.00023 0.00023 1.89541 A14 1.92453 -0.00001 0.00000 -0.00007 -0.00007 1.92445 A15 1.95838 0.00001 0.00000 0.00006 0.00006 1.95844 A16 1.88415 -0.00001 0.00000 -0.00007 -0.00007 1.88409 A17 1.88596 -0.00002 0.00000 -0.00010 -0.00010 1.88586 A18 1.91368 -0.00000 0.00000 -0.00005 -0.00005 1.91363 A19 1.94788 -0.00004 0.00000 -0.00017 -0.00017 1.94771 A20 1.89823 0.00003 0.00000 0.00018 0.00018 1.89841 A21 1.93503 0.00001 0.00000 0.00001 0.00001 1.93505 A22 1.91446 0.00001 0.00000 0.00007 0.00007 1.91453 A23 1.89261 -0.00002 0.00000 -0.00019 -0.00019 1.89242 A24 1.89944 -0.00001 0.00000 -0.00004 -0.00004 1.89940 A25 1.92341 -0.00001 0.00000 -0.00003 -0.00003 1.92338 D1 -0.92934 0.00000 0.00000 -0.02122 -0.02122 -0.95055 D2 1.27861 -0.00000 0.00000 -0.02138 -0.02138 1.25722 D3 -2.98135 0.00002 0.00000 -0.02106 -0.02106 -3.00241 D4 1.19096 -0.00001 0.00000 -0.02135 -0.02135 1.16961 D5 -2.88429 -0.00001 0.00000 -0.02152 -0.02152 -2.90580 D6 -0.86106 0.00001 0.00000 -0.02119 -0.02119 -0.88225 D7 -2.87455 0.00001 0.00000 -0.02116 -0.02116 -2.89571 D8 -0.66660 0.00000 0.00000 -0.02133 -0.02133 -0.68793 D9 1.35663 0.00002 0.00000 -0.02101 -0.02101 1.33562 D10 1.19758 0.00002 0.00000 0.00050 0.00050 1.19808 D11 -0.72367 0.00002 0.00000 0.00067 0.00067 -0.72300 D12 3.12342 -0.00000 0.00000 0.00025 0.00025 3.12367 D13 -2.72947 0.00001 0.00000 0.00029 0.00029 -2.72918 D14 -0.65004 -0.00000 0.00000 0.00017 0.00017 -0.64986 D15 1.47816 0.00000 0.00000 0.00019 0.00019 1.47835 D16 -0.90746 -0.00000 0.00000 0.00006 0.00006 -0.90740 D17 1.17197 -0.00001 0.00000 -0.00005 -0.00005 1.17192 D18 -2.98301 -0.00001 0.00000 -0.00003 -0.00003 -2.98305 D19 1.46026 0.00001 0.00000 0.00041 0.00041 1.46066 D20 -2.74350 0.00001 0.00000 0.00029 0.00029 -2.74321 D21 -0.61530 0.00001 0.00000 0.00031 0.00031 -0.61499 D22 3.04629 0.00001 0.00000 0.00005 0.00005 3.04635 D23 -1.17585 0.00001 0.00000 0.00007 0.00007 -1.17578 D24 0.96284 0.00000 0.00000 -0.00001 -0.00001 0.96282 D25 -1.22729 -0.00001 0.00000 -0.00028 -0.00028 -1.22758 D26 0.83375 -0.00001 0.00000 -0.00027 -0.00027 0.83348 D27 2.97243 -0.00001 0.00000 -0.00035 -0.00035 2.97209 D28 1.32330 0.00001 0.00000 0.00007 0.00007 1.32337 D29 -2.89884 0.00001 0.00000 0.00008 0.00008 -2.89875 D30 -0.76015 0.00000 0.00000 0.00000 0.00000 -0.76015 Item Value Threshold Converged? Maximum Force 0.006990 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.041750 0.001800 NO RMS Displacement 0.018483 0.001200 NO Predicted change in Energy=-2.183661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003200 -0.007246 -0.015876 2 6 0 -0.009897 -0.003381 1.921827 3 8 0 1.231810 -0.018492 2.186440 4 8 0 2.020243 0.813185 0.278756 5 6 0 -0.862884 1.179126 2.370487 6 1 0 -0.536132 -0.981293 1.930960 7 1 0 -0.962050 1.144640 3.461883 8 1 0 -0.373986 2.120477 2.106196 9 1 0 -1.869197 1.152198 1.936999 10 8 0 0.786005 1.067997 -0.130909 11 6 0 0.548906 -1.353238 -0.400119 12 1 0 0.973891 -1.285507 -1.409697 13 1 0 1.338472 -1.659473 0.286305 14 1 0 -0.255580 -2.093840 -0.404838 15 1 0 -1.007593 0.257942 -0.346894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.937719 0.000000 3 O 2.524990 1.269679 0.000000 4 O 2.203234 2.736409 2.225437 0.000000 5 C 2.800226 1.525518 2.419898 3.580737 0.000000 6 H 2.241195 1.110549 2.029255 3.533410 2.228758 7 H 3.786957 2.143902 2.791532 4.374497 1.096434 8 H 3.027851 2.162713 2.675857 3.283426 1.093166 9 H 2.939384 2.189199 3.324001 4.241750 1.096040 10 O 1.338740 2.448477 2.597943 1.325179 2.998027 11 C 1.504711 2.743320 2.989680 2.705382 4.010271 12 H 2.128707 3.702802 3.821524 2.889677 4.872161 13 H 2.149710 2.689921 2.512908 2.564938 4.153003 14 H 2.137489 3.137475 3.637873 3.754659 4.334000 15 H 1.090276 2.492144 3.392509 3.141262 2.872922 6 7 8 9 10 6 H 0.000000 7 H 2.654190 0.000000 8 H 3.110945 1.770865 0.000000 9 H 2.515727 1.774329 1.789371 0.000000 10 O 3.193578 3.996213 2.730922 3.366516 0.000000 11 C 2.597995 4.841222 4.381785 4.193632 2.447666 12 H 3.678683 5.778042 5.077303 5.022542 2.685066 13 H 2.584369 4.820762 4.531285 4.573776 2.813962 14 H 2.602388 5.092974 4.907116 4.315637 3.340232 15 H 2.635640 3.910893 3.144542 2.599658 1.979856 11 12 13 14 15 11 C 0.000000 12 H 1.097474 0.000000 13 H 1.090125 1.774596 0.000000 14 H 1.093486 1.781781 1.790909 0.000000 15 H 2.240853 2.727282 3.095391 2.469769 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 0.623681 -0.564080 -0.633961 2 6 0 -0.992169 -0.460792 0.430517 3 8 0 -0.686486 0.430156 1.281901 4 8 0 0.927587 1.469863 0.156579 5 6 0 -2.153456 -0.220864 -0.529197 6 1 0 -0.864045 -1.518440 0.744017 7 1 0 -3.090185 -0.256415 0.039523 8 1 0 -2.071686 0.770729 -0.982043 9 1 0 -2.204740 -0.982152 -1.316035 10 8 0 0.658365 0.743579 -0.918656 11 6 0 1.664874 -1.129506 0.293598 12 1 0 2.657960 -0.833543 -0.067838 13 1 0 1.536327 -0.741726 1.304278 14 1 0 1.601495 -2.221149 0.297095 15 1 0 0.381570 -1.114643 -1.543337 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6584327 2.2490413 2.0596870 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.5971124315 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= 121 RedAO= T EigKep= 3.64D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999885 -0.014247 0.004686 -0.002124 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.705103417 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0090 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 0.000670788 0.001734775 -0.010041502 2 6 0.004606631 -0.000224632 0.011244901 3 8 -0.005387929 0.001236737 -0.004036092 4 8 0.002248747 0.000766882 -0.001404912 5 6 0.000043874 -0.000027311 -0.001525256 6 1 0.000000451 0.000000040 -0.001793509 7 1 0.000133607 -0.000253724 0.000008032 8 1 0.000038829 -0.000003507 0.000056597 9 1 0.000001588 0.000041875 -0.000002789 10 8 -0.001896226 -0.003841776 0.004837026 11 6 -0.000387270 0.000223177 0.001987152 12 1 0.000044992 0.000319168 0.000003760 13 1 0.000065269 -0.000082345 0.000052612 14 1 0.000003731 0.000017597 0.000043350 15 1 -0.000187083 0.000093043 0.000570628 ------------------------------------------------------------------- Cartesian Forces: Max 0.011244901 RMS 0.002822539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006125462 RMS 0.001252188 Search for a saddle point. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03236 0.00428 0.00704 0.02859 0.03970 Eigenvalues --- 0.04705 0.05452 0.05492 0.05604 0.05836 Eigenvalues --- 0.05888 0.06095 0.07644 0.08157 0.08726 Eigenvalues --- 0.13723 0.15567 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.19822 0.24015 Eigenvalues --- 0.25573 0.29845 0.31902 0.32535 0.33965 Eigenvalues --- 0.34080 0.34125 0.34412 0.34449 0.34778 Eigenvalues --- 0.34801 0.57482 0.60661 0.76144 Eigenvectors required to have negative eigenvalues: R1 D11 D5 D8 D6 1 -0.45854 -0.29763 0.24623 0.23105 0.22212 D2 D9 D10 D3 D4 1 0.22178 0.20694 -0.19979 0.19767 0.18836 RFO step: Lambda0=8.949436348D-04 Lambda=-5.20421605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03493508 RMS(Int)= 0.00045597 Iteration 2 RMS(Cart)= 0.00062365 RMS(Int)= 0.00003353 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66176 0.00395 0.00000 -0.02606 -0.02606 3.63570 R2 2.52985 -0.00256 0.00000 0.00252 0.00252 2.53237 R3 2.84349 -0.00106 0.00000 0.00189 0.00189 2.84538 R4 2.06032 0.00002 0.00000 -0.00003 -0.00003 2.06029 R5 2.39935 -0.00613 0.00000 0.00453 0.00453 2.40388 R6 2.88281 -0.00074 0.00000 0.00141 0.00141 2.88423 R7 2.09863 -0.00001 0.00000 0.00003 0.00003 2.09866 R8 2.50423 0.00151 0.00000 -0.00141 -0.00141 2.50281 R9 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R10 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06578 R11 2.07122 -0.00000 0.00000 0.00000 0.00000 2.07122 R12 2.07393 0.00003 0.00000 -0.00006 -0.00006 2.07387 R13 2.06004 0.00010 0.00000 -0.00017 -0.00017 2.05987 R14 2.06639 -0.00002 0.00000 0.00003 0.00003 2.06641 A1 1.65727 -0.00121 0.00000 0.00848 0.00848 1.66574 A2 1.83217 -0.00012 0.00000 0.00439 0.00439 1.83656 A3 1.87542 -0.00012 0.00000 0.00370 0.00372 1.87914 A4 2.07169 0.00041 0.00000 -0.00147 -0.00153 2.07016 A5 1.89825 0.00033 0.00000 -0.00560 -0.00564 1.89261 A6 2.06924 0.00026 0.00000 -0.00452 -0.00455 2.06469 A7 1.77726 -0.00210 0.00000 0.01317 0.01316 1.79042 A8 1.87295 0.00062 0.00000 0.00524 0.00525 1.87820 A9 1.57890 -0.00078 0.00000 0.00893 0.00896 1.58786 A10 2.08835 0.00070 0.00000 -0.00179 -0.00194 2.08641 A11 2.03893 0.00034 0.00000 -0.00874 -0.00891 2.03002 A12 1.99896 0.00027 0.00000 -0.00599 -0.00609 1.99287 A13 1.89541 -0.00045 0.00000 0.00183 0.00183 1.89724 A14 1.92445 0.00004 0.00000 -0.00027 -0.00027 1.92419 A15 1.95844 0.00013 0.00000 -0.00062 -0.00062 1.95782 A16 1.88409 0.00014 0.00000 -0.00021 -0.00021 1.88388 A17 1.88586 0.00014 0.00000 -0.00029 -0.00029 1.88556 A18 1.91363 -0.00001 0.00000 -0.00041 -0.00041 1.91322 A19 1.94771 0.00406 0.00000 -0.00924 -0.00924 1.93848 A20 1.89841 -0.00046 0.00000 0.00177 0.00177 1.90018 A21 1.93505 0.00014 0.00000 -0.00047 -0.00047 1.93457 A22 1.91453 0.00004 0.00000 -0.00030 -0.00030 1.91423 A23 1.89242 0.00011 0.00000 -0.00006 -0.00006 1.89236 A24 1.89940 0.00021 0.00000 -0.00079 -0.00079 1.89861 A25 1.92338 -0.00004 0.00000 -0.00013 -0.00013 1.92325 D1 -0.95055 0.00024 0.00000 0.05062 0.05060 -0.89995 D2 1.25722 0.00021 0.00000 0.05827 0.05828 1.31550 D3 -3.00241 0.00032 0.00000 0.05590 0.05588 -2.94653 D4 1.16961 0.00020 0.00000 0.05332 0.05332 1.22293 D5 -2.90580 0.00017 0.00000 0.06097 0.06099 -2.84481 D6 -0.88225 0.00028 0.00000 0.05860 0.05859 -0.82366 D7 -2.89571 0.00037 0.00000 0.05265 0.05264 -2.84306 D8 -0.68793 0.00034 0.00000 0.06030 0.06032 -0.62761 D9 1.33562 0.00045 0.00000 0.05793 0.05792 1.39354 D10 1.19808 0.00120 0.00000 -0.02897 -0.02896 1.16912 D11 -0.72300 0.00197 0.00000 -0.03891 -0.03891 -0.76190 D12 3.12367 0.00066 0.00000 -0.02286 -0.02288 3.10080 D13 -2.72918 0.00048 0.00000 -0.00479 -0.00479 -2.73397 D14 -0.64986 0.00041 0.00000 -0.00404 -0.00404 -0.65390 D15 1.47835 0.00047 0.00000 -0.00471 -0.00471 1.47364 D16 -0.90740 -0.00090 0.00000 0.00767 0.00766 -0.89974 D17 1.17192 -0.00097 0.00000 0.00842 0.00841 1.18033 D18 -2.98305 -0.00091 0.00000 0.00775 0.00774 -2.97531 D19 1.46066 0.00057 0.00000 -0.01021 -0.01020 1.45047 D20 -2.74321 0.00050 0.00000 -0.00946 -0.00945 -2.75265 D21 -0.61499 0.00056 0.00000 -0.01013 -0.01012 -0.62511 D22 3.04635 0.00043 0.00000 0.00046 0.00046 3.04681 D23 -1.17578 0.00036 0.00000 0.00115 0.00115 -1.17463 D24 0.96282 0.00047 0.00000 0.00000 -0.00000 0.96282 D25 -1.22758 -0.00140 0.00000 0.02059 0.02056 -1.20702 D26 0.83348 -0.00147 0.00000 0.02128 0.02125 0.85473 D27 2.97209 -0.00136 0.00000 0.02013 0.02010 2.99219 D28 1.32337 0.00091 0.00000 -0.01031 -0.01027 1.31310 D29 -2.89875 0.00085 0.00000 -0.00962 -0.00958 -2.90834 D30 -0.76015 0.00096 0.00000 -0.01077 -0.01073 -0.77088 Item Value Threshold Converged? Maximum Force 0.006125 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.101989 0.001800 NO RMS Displacement 0.034882 0.001200 NO Predicted change in Energy= 1.971396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013504 0.005632 -0.011643 2 6 0 0.011666 0.015092 1.912262 3 8 0 1.252784 0.035001 2.190493 4 8 0 2.045283 0.782483 0.295324 5 6 0 -0.880212 1.166930 2.367580 6 1 0 -0.482162 -0.979362 1.935631 7 1 0 -0.972587 1.129679 3.459476 8 1 0 -0.426595 2.125024 2.100560 9 1 0 -1.887272 1.104525 1.939514 10 8 0 0.827232 1.062211 -0.143109 11 6 0 0.529495 -1.354570 -0.399938 12 1 0 0.948025 -1.299571 -1.412949 13 1 0 1.316356 -1.679716 0.280727 14 1 0 -0.293187 -2.074939 -0.397516 15 1 0 -0.983522 0.294676 -0.344894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.923929 0.000000 3 O 2.527070 1.272078 0.000000 4 O 2.196782 2.709054 2.185967 0.000000 5 C 2.794287 1.526266 2.421217 3.605629 0.000000 6 H 2.237806 1.110564 2.025815 3.490370 2.225217 7 H 3.779487 2.145910 2.785841 4.386336 1.096430 8 H 3.024386 2.163179 2.682648 3.342376 1.093166 9 H 2.937265 2.189423 3.326684 4.274583 1.096040 10 O 1.340073 2.446662 2.584948 1.324432 3.038073 11 C 1.505713 2.736859 3.027275 2.710719 4.000549 12 H 2.130855 3.696233 3.854706 2.908112 4.870161 13 H 2.150186 2.690074 2.567392 2.567873 4.157313 14 H 2.138161 3.129895 3.679628 3.756771 4.301170 15 H 1.090258 2.482603 3.390675 3.133926 2.851142 6 7 8 9 10 6 H 0.000000 7 H 2.647768 0.000000 8 H 3.109261 1.770726 0.000000 9 H 2.513351 1.774138 1.789114 0.000000 10 O 3.194322 4.027719 2.781314 3.421643 0.000000 11 C 2.572764 4.829371 4.390237 4.166648 2.448559 12 H 3.655264 5.773260 5.095310 5.005756 2.684231 13 H 2.542414 4.820415 4.563520 4.557061 2.817275 14 H 2.584488 5.060391 4.888545 4.255797 3.340923 15 H 2.659949 3.894943 3.104929 2.586723 1.977032 11 12 13 14 15 11 C 0.000000 12 H 1.097444 0.000000 13 H 1.090034 1.774462 0.000000 14 H 1.093500 1.781265 1.790766 0.000000 15 H 2.238808 2.722727 3.095006 2.468685 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 0.615996 -0.600946 -0.593097 2 6 0 -0.985690 -0.407448 0.455076 3 8 0 -0.699050 0.566081 1.222057 4 8 0 0.938465 1.463377 0.085458 5 6 0 -2.158942 -0.282576 -0.513105 6 1 0 -0.853055 -1.424756 0.880335 7 1 0 -3.091125 -0.269218 0.063971 8 1 0 -2.093078 0.656893 -1.068148 9 1 0 -2.206762 -1.122505 -1.215627 10 8 0 0.685863 0.686805 -0.957254 11 6 0 1.650245 -1.137722 0.360512 12 1 0 2.648421 -0.886519 -0.020177 13 1 0 1.535839 -0.691231 1.348304 14 1 0 1.561730 -2.225695 0.425485 15 1 0 0.366152 -1.194927 -1.472544 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6631311 2.2583173 2.0453043 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.7443374073 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= 121 RedAO= T EigKep= 3.62D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 0.035438 0.001870 0.003035 Ang= 4.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704669430 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0089 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 -0.001308754 0.000864217 -0.007201017 2 6 0.000512697 -0.001503630 0.008825304 3 8 -0.002320393 0.001198407 -0.005481128 4 8 0.003791819 0.001188725 -0.000954193 5 6 0.000527225 0.000465051 -0.001819552 6 1 -0.000167635 0.000132891 -0.001250609 7 1 0.000249475 -0.000256045 -0.000085589 8 1 -0.000039457 0.000313777 -0.000002915 9 1 0.000053747 0.000024331 -0.000085902 10 8 -0.001238188 -0.002357103 0.005675109 11 6 0.000093135 0.000259797 0.001920420 12 1 -0.000033189 0.000318837 0.000015394 13 1 0.000180815 -0.000315410 0.000058368 14 1 0.000090116 0.000002294 0.000171466 15 1 -0.000391412 -0.000336139 0.000214844 ------------------------------------------------------------------- Cartesian Forces: Max 0.008825304 RMS 0.002297816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006123840 RMS 0.001343855 Search for a saddle point. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00832 0.00392 0.00696 0.02463 0.03080 Eigenvalues --- 0.03983 0.05190 0.05465 0.05720 0.05837 Eigenvalues --- 0.05888 0.06096 0.08097 0.08191 0.09005 Eigenvalues --- 0.13847 0.15909 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16558 0.19955 0.24058 Eigenvalues --- 0.27801 0.29901 0.31952 0.32535 0.33965 Eigenvalues --- 0.34081 0.34125 0.34412 0.34452 0.34780 Eigenvalues --- 0.34805 0.57481 0.60935 0.76537 Eigenvectors required to have negative eigenvalues: R1 D11 D9 D6 D3 1 -0.49263 -0.27552 0.25047 0.24652 0.23791 D8 D5 D7 D2 D4 1 0.23756 0.23361 0.22881 0.22500 0.22486 RFO step: Lambda0=8.430764027D-04 Lambda=-9.74014884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06892756 RMS(Int)= 0.00205162 Iteration 2 RMS(Cart)= 0.00222212 RMS(Int)= 0.00008318 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00008317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63570 0.00010 0.00000 -0.06724 -0.06724 3.56845 R2 2.53237 0.00017 0.00000 0.01294 0.01294 2.54531 R3 2.84538 -0.00069 0.00000 0.00416 0.00416 2.84955 R4 2.06029 0.00020 0.00000 0.00121 0.00121 2.06150 R5 2.40388 -0.00344 0.00000 0.01133 0.01133 2.41521 R6 2.88423 -0.00064 0.00000 0.00178 0.00178 2.88601 R7 2.09866 -0.00007 0.00000 -0.00041 -0.00041 2.09825 R8 2.50281 0.00292 0.00000 0.00456 0.00456 2.50737 R9 2.07195 -0.00010 0.00000 -0.00071 -0.00071 2.07125 R10 2.06578 0.00026 0.00000 0.00178 0.00178 2.06756 R11 2.07122 -0.00002 0.00000 -0.00011 -0.00011 2.07110 R12 2.07387 -0.00001 0.00000 -0.00034 -0.00034 2.07352 R13 2.05987 0.00026 0.00000 0.00095 0.00095 2.06082 R14 2.06641 -0.00007 0.00000 -0.00035 -0.00035 2.06606 A1 1.66574 -0.00240 0.00000 -0.01512 -0.01508 1.65066 A2 1.83656 0.00025 0.00000 0.00620 0.00614 1.84271 A3 1.87914 0.00029 0.00000 0.01936 0.01935 1.89849 A4 2.07016 0.00074 0.00000 -0.00133 -0.00133 2.06882 A5 1.89261 0.00059 0.00000 -0.00361 -0.00353 1.88908 A6 2.06469 -0.00006 0.00000 -0.00363 -0.00380 2.06088 A7 1.79042 -0.00393 0.00000 -0.02744 -0.02751 1.76291 A8 1.87820 0.00064 0.00000 -0.00253 -0.00270 1.87551 A9 1.58786 0.00015 0.00000 0.03962 0.03958 1.62744 A10 2.08641 0.00143 0.00000 -0.00202 -0.00226 2.08415 A11 2.03002 0.00031 0.00000 -0.00737 -0.00705 2.02298 A12 1.99287 0.00020 0.00000 0.00594 0.00576 1.99864 A13 1.89724 -0.00055 0.00000 0.00059 0.00058 1.89783 A14 1.92419 0.00034 0.00000 0.00414 0.00414 1.92833 A15 1.95782 -0.00001 0.00000 -0.00307 -0.00307 1.95475 A16 1.88388 0.00008 0.00000 -0.00018 -0.00018 1.88369 A17 1.88556 0.00025 0.00000 0.00143 0.00143 1.88699 A18 1.91322 -0.00012 0.00000 -0.00283 -0.00283 1.91039 A19 1.93848 0.00612 0.00000 0.01235 0.01235 1.95083 A20 1.90018 -0.00052 0.00000 0.00099 0.00098 1.90116 A21 1.93457 0.00044 0.00000 0.00427 0.00427 1.93884 A22 1.91423 0.00002 0.00000 -0.00111 -0.00110 1.91312 A23 1.89236 0.00004 0.00000 -0.00001 -0.00002 1.89234 A24 1.89861 0.00023 0.00000 -0.00087 -0.00087 1.89774 A25 1.92325 -0.00021 0.00000 -0.00329 -0.00329 1.91996 D1 -0.89995 -0.00002 0.00000 0.10013 0.09993 -0.80002 D2 1.31550 -0.00023 0.00000 0.08096 0.08095 1.39645 D3 -2.94653 0.00015 0.00000 0.10113 0.10125 -2.84528 D4 1.22293 -0.00006 0.00000 0.09472 0.09448 1.31741 D5 -2.84481 -0.00027 0.00000 0.07554 0.07550 -2.76931 D6 -0.82366 0.00011 0.00000 0.09572 0.09581 -0.72785 D7 -2.84306 0.00020 0.00000 0.10536 0.10528 -2.73778 D8 -0.62761 -0.00002 0.00000 0.08618 0.08630 -0.54132 D9 1.39354 0.00036 0.00000 0.10636 0.10660 1.50014 D10 1.16912 0.00100 0.00000 -0.08390 -0.08391 1.08520 D11 -0.76190 0.00196 0.00000 -0.08145 -0.08148 -0.84338 D12 3.10080 0.00050 0.00000 -0.06978 -0.06974 3.03106 D13 -2.73397 0.00097 0.00000 -0.01087 -0.01089 -2.74486 D14 -0.65390 0.00096 0.00000 -0.00768 -0.00770 -0.66160 D15 1.47364 0.00100 0.00000 -0.00975 -0.00977 1.46387 D16 -0.89974 -0.00147 0.00000 -0.02589 -0.02590 -0.92564 D17 1.18033 -0.00149 0.00000 -0.02270 -0.02271 1.15762 D18 -2.97531 -0.00145 0.00000 -0.02477 -0.02478 -3.00009 D19 1.45047 0.00043 0.00000 -0.03857 -0.03854 1.41192 D20 -2.75265 0.00042 0.00000 -0.03539 -0.03535 -2.78800 D21 -0.62511 0.00046 0.00000 -0.03745 -0.03742 -0.66253 D22 3.04681 0.00143 0.00000 0.06542 0.06543 3.11224 D23 -1.17463 0.00140 0.00000 0.06796 0.06798 -1.10666 D24 0.96282 0.00148 0.00000 0.06515 0.06517 1.02799 D25 -1.20702 -0.00232 0.00000 0.02612 0.02612 -1.18089 D26 0.85473 -0.00235 0.00000 0.02866 0.02866 0.88340 D27 2.99219 -0.00226 0.00000 0.02585 0.02585 3.01804 D28 1.31310 0.00084 0.00000 0.01818 0.01816 1.33125 D29 -2.90834 0.00081 0.00000 0.02072 0.02070 -2.88764 D30 -0.77088 0.00090 0.00000 0.01791 0.01789 -0.75299 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.237948 0.001800 NO RMS Displacement 0.068715 0.001200 NO Predicted change in Energy=-4.515984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031093 0.022369 0.000932 2 6 0 0.035097 0.027231 1.889266 3 8 0 1.286958 0.117570 2.130409 4 8 0 2.075451 0.760302 0.421241 5 6 0 -0.899390 1.145259 2.346560 6 1 0 -0.399413 -0.992406 1.955674 7 1 0 -0.936215 1.147375 3.441996 8 1 0 -0.520401 2.118445 2.020448 9 1 0 -1.919822 1.006537 1.971529 10 8 0 0.894988 1.049674 -0.111004 11 6 0 0.493982 -1.355165 -0.401487 12 1 0 0.899275 -1.311011 -1.420198 13 1 0 1.277327 -1.716357 0.265733 14 1 0 -0.354105 -2.045065 -0.390604 15 1 0 -0.946017 0.358340 -0.348975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.888345 0.000000 3 O 2.474051 1.278071 0.000000 4 O 2.213731 2.618308 1.988990 0.000000 5 C 2.762000 1.527209 2.425486 3.564368 0.000000 6 H 2.244130 1.110346 2.026431 3.398738 2.229883 7 H 3.747298 2.146890 2.779075 4.283097 1.096057 8 H 2.962452 2.167709 2.698544 3.337734 1.094108 9 H 2.942432 2.188039 3.331507 4.292579 1.095981 10 O 1.346922 2.405386 2.458940 1.326844 3.044428 11 C 1.507916 2.714617 3.034511 2.766428 3.968043 12 H 2.133367 3.672907 3.846810 3.010751 4.843234 13 H 2.155548 2.686837 2.615415 2.606726 4.154128 14 H 2.139150 3.105430 3.704805 3.798936 4.238817 15 H 1.090896 2.466159 3.345368 3.143895 2.808438 6 7 8 9 10 6 H 0.000000 7 H 2.660070 0.000000 8 H 3.113877 1.771066 0.000000 9 H 2.511507 1.774709 1.788047 0.000000 10 O 3.180679 3.998331 2.772847 3.501708 0.000000 11 C 2.546754 4.804221 4.354390 4.127383 2.455288 12 H 3.631061 5.749227 5.061096 4.982183 2.699415 13 H 2.488265 4.815535 4.584382 4.532731 2.817631 14 H 2.571996 5.021887 4.814109 4.164543 3.349003 15 H 2.726664 3.872226 2.982161 2.598691 1.980876 11 12 13 14 15 11 C 0.000000 12 H 1.097261 0.000000 13 H 1.090537 1.774709 0.000000 14 H 1.093313 1.780410 1.788966 0.000000 15 H 2.238851 2.709124 3.102498 2.475570 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 0.604123 -0.640935 -0.551449 2 6 0 -0.942792 -0.366152 0.496116 3 8 0 -0.642888 0.723428 1.093058 4 8 0 0.844789 1.485511 0.015039 5 6 0 -2.145232 -0.399431 -0.444840 6 1 0 -0.789226 -1.297674 1.080541 7 1 0 -3.058982 -0.271794 0.146863 8 1 0 -2.091788 0.423646 -1.163701 9 1 0 -2.218444 -1.350830 -0.983964 10 8 0 0.667446 0.632499 -0.985678 11 6 0 1.661064 -1.128498 0.407180 12 1 0 2.650796 -0.923171 -0.019730 13 1 0 1.586675 -0.616127 1.366979 14 1 0 1.557291 -2.207446 0.550131 15 1 0 0.345935 -1.278016 -1.398515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6691247 2.3668932 2.0602201 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.5051887722 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= 121 RedAO= T EigKep= 3.46D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999026 0.042777 -0.007382 -0.007971 Ang= 5.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.703987282 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0088 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 0.000940803 -0.003729990 0.006737720 2 6 -0.011114534 -0.001225450 -0.011069819 3 8 0.010609973 -0.001504569 0.010359916 4 8 -0.002338855 -0.004285494 -0.001528113 5 6 0.001427252 -0.000070807 0.001024642 6 1 0.000841004 0.001458212 0.001249284 7 1 -0.000328343 0.000508150 0.000229907 8 1 0.000044901 -0.000267706 -0.000058595 9 1 0.000100567 -0.000255694 -0.000113420 10 8 -0.001224607 0.009851319 -0.004712180 11 6 0.000319268 0.000849507 -0.000889674 12 1 -0.000281037 -0.000512876 -0.000262191 13 1 0.000090215 0.000111491 0.000096984 14 1 0.000179662 -0.000392815 0.000082245 15 1 0.000733730 -0.000533277 -0.001146706 ------------------------------------------------------------------- Cartesian Forces: Max 0.011114534 RMS 0.003913835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012240695 RMS 0.002709920 Search for a saddle point. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02769 0.00347 0.00678 0.02983 0.03844 Eigenvalues --- 0.04019 0.05348 0.05465 0.05720 0.05837 Eigenvalues --- 0.05888 0.06096 0.08126 0.08191 0.09018 Eigenvalues --- 0.13851 0.15933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16004 0.16696 0.20006 0.24137 Eigenvalues --- 0.28732 0.29923 0.31967 0.32546 0.33965 Eigenvalues --- 0.34081 0.34125 0.34412 0.34453 0.34782 Eigenvalues --- 0.34805 0.57495 0.60949 0.76939 Eigenvectors required to have negative eigenvalues: R1 D6 D9 D5 D8 1 -0.47997 0.24956 0.24401 0.23409 0.22853 D3 D4 D7 D2 D1 1 0.22586 0.22312 0.21757 0.21038 0.19942 RFO step: Lambda0=5.244534623D-04 Lambda=-2.09265533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959216 RMS(Int)= 0.00096641 Iteration 2 RMS(Cart)= 0.00099210 RMS(Int)= 0.00003529 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56845 0.00162 0.00000 0.04668 0.04668 3.61513 R2 2.54531 0.00248 0.00000 -0.00476 -0.00476 2.54056 R3 2.84955 0.00030 0.00000 -0.00300 -0.00300 2.84655 R4 2.06150 -0.00045 0.00000 -0.00096 -0.00096 2.06053 R5 2.41521 0.01224 0.00000 -0.00081 -0.00081 2.41439 R6 2.88601 -0.00050 0.00000 -0.00302 -0.00302 2.88299 R7 2.09825 -0.00159 0.00000 -0.00232 -0.00232 2.09593 R8 2.50737 -0.00176 0.00000 -0.00118 -0.00118 2.50619 R9 2.07125 0.00024 0.00000 0.00057 0.00057 2.07182 R10 2.06756 -0.00020 0.00000 -0.00083 -0.00083 2.06674 R11 2.07110 -0.00002 0.00000 -0.00000 -0.00000 2.07110 R12 2.07352 0.00012 0.00000 0.00034 0.00034 2.07387 R13 2.06082 0.00009 0.00000 0.00004 0.00004 2.06085 R14 2.06606 0.00011 0.00000 0.00023 0.00023 2.06630 A1 1.65066 0.00435 0.00000 0.01402 0.01403 1.66470 A2 1.84271 -0.00119 0.00000 -0.00401 -0.00405 1.83865 A3 1.89849 -0.00087 0.00000 -0.01321 -0.01321 1.88528 A4 2.06882 -0.00086 0.00000 0.00191 0.00191 2.07073 A5 1.88908 -0.00144 0.00000 -0.00218 -0.00213 1.88695 A6 2.06088 0.00075 0.00000 0.00338 0.00331 2.06419 A7 1.76291 0.00842 0.00000 0.02391 0.02393 1.78684 A8 1.87551 -0.00493 0.00000 -0.00623 -0.00625 1.86925 A9 1.62744 0.00049 0.00000 -0.01862 -0.01862 1.60882 A10 2.08415 -0.00243 0.00000 -0.00242 -0.00244 2.08171 A11 2.02298 -0.00107 0.00000 -0.00008 0.00005 2.02303 A12 1.99864 0.00109 0.00000 0.00217 0.00204 2.00068 A13 1.89783 0.00103 0.00000 0.00127 0.00127 1.89910 A14 1.92833 -0.00034 0.00000 -0.00214 -0.00214 1.92619 A15 1.95475 -0.00055 0.00000 -0.00033 -0.00033 1.95442 A16 1.88369 -0.00024 0.00000 0.00013 0.00013 1.88382 A17 1.88699 -0.00017 0.00000 -0.00008 -0.00008 1.88691 A18 1.91039 0.00027 0.00000 0.00121 0.00121 1.91160 A19 1.95083 -0.01077 0.00000 -0.01391 -0.01391 1.93692 A20 1.90116 0.00064 0.00000 -0.00017 -0.00017 1.90099 A21 1.93884 -0.00040 0.00000 -0.00192 -0.00192 1.93692 A22 1.91312 0.00045 0.00000 0.00182 0.00182 1.91494 A23 1.89234 -0.00004 0.00000 0.00040 0.00040 1.89275 A24 1.89774 -0.00049 0.00000 -0.00019 -0.00019 1.89755 A25 1.91996 -0.00016 0.00000 0.00007 0.00007 1.92003 D1 -0.80002 -0.00060 0.00000 -0.05305 -0.05313 -0.85315 D2 1.39645 -0.00125 0.00000 -0.04610 -0.04615 1.35030 D3 -2.84528 -0.00100 0.00000 -0.05227 -0.05221 -2.89749 D4 1.31741 -0.00020 0.00000 -0.04680 -0.04688 1.27053 D5 -2.76931 -0.00085 0.00000 -0.03985 -0.03990 -2.80921 D6 -0.72785 -0.00060 0.00000 -0.04602 -0.04597 -0.77382 D7 -2.73778 -0.00058 0.00000 -0.05338 -0.05338 -2.79117 D8 -0.54132 -0.00123 0.00000 -0.04642 -0.04640 -0.58772 D9 1.50014 -0.00098 0.00000 -0.05260 -0.05247 1.44767 D10 1.08520 0.00186 0.00000 0.08610 0.08611 1.17131 D11 -0.84338 0.00085 0.00000 0.08170 0.08168 -0.76171 D12 3.03106 0.00229 0.00000 0.07683 0.07685 3.10791 D13 -2.74486 -0.00209 0.00000 -0.02027 -0.02028 -2.76514 D14 -0.66160 -0.00198 0.00000 -0.02105 -0.02106 -0.68267 D15 1.46387 -0.00214 0.00000 -0.02100 -0.02101 1.44285 D16 -0.92564 0.00208 0.00000 -0.00495 -0.00496 -0.93060 D17 1.15762 0.00219 0.00000 -0.00574 -0.00574 1.15188 D18 -3.00009 0.00203 0.00000 -0.00569 -0.00570 -3.00579 D19 1.41192 -0.00050 0.00000 -0.00196 -0.00194 1.40998 D20 -2.78800 -0.00039 0.00000 -0.00274 -0.00273 -2.79073 D21 -0.66253 -0.00055 0.00000 -0.00269 -0.00268 -0.66521 D22 3.11224 -0.00240 0.00000 -0.00396 -0.00396 3.10828 D23 -1.10666 -0.00227 0.00000 -0.00428 -0.00428 -1.11093 D24 1.02799 -0.00254 0.00000 -0.00448 -0.00448 1.02351 D25 -1.18089 0.00330 0.00000 0.02081 0.02081 -1.16009 D26 0.88340 0.00343 0.00000 0.02049 0.02049 0.90388 D27 3.01804 0.00316 0.00000 0.02029 0.02028 3.03833 D28 1.33125 -0.00080 0.00000 0.02036 0.02036 1.35162 D29 -2.88764 -0.00067 0.00000 0.02004 0.02004 -2.86760 D30 -0.75299 -0.00094 0.00000 0.01984 0.01984 -0.73315 Item Value Threshold Converged? Maximum Force 0.012241 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.188887 0.001800 NO RMS Displacement 0.039839 0.001200 NO Predicted change in Energy=-8.110855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027637 0.019917 -0.002341 2 6 0 0.015760 0.014828 1.910662 3 8 0 1.260977 0.063997 2.192419 4 8 0 2.078276 0.750004 0.321286 5 6 0 -0.895548 1.154175 2.356645 6 1 0 -0.450079 -0.991052 1.947253 7 1 0 -0.949869 1.155447 3.451656 8 1 0 -0.484890 2.116665 2.038700 9 1 0 -1.913144 1.042773 1.965160 10 8 0 0.867573 1.062984 -0.120409 11 6 0 0.514912 -1.348350 -0.401638 12 1 0 0.910278 -1.300840 -1.424286 13 1 0 1.311812 -1.687737 0.260994 14 1 0 -0.317286 -2.057270 -0.379678 15 1 0 -0.957602 0.337556 -0.344904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.913047 0.000000 3 O 2.517944 1.277642 0.000000 4 O 2.200654 2.705655 2.154001 0.000000 5 C 2.775541 1.525613 2.421995 3.626247 0.000000 6 H 2.247485 1.109117 2.025079 3.473848 2.228911 7 H 3.764975 2.146651 2.768534 4.374158 1.096358 8 H 2.970671 2.164431 2.699098 3.374476 1.093671 9 H 2.946851 2.186392 3.329368 4.326600 1.095980 10 O 1.344404 2.439152 2.549885 1.326218 3.041826 11 C 1.506329 2.730227 3.046386 2.714740 3.982481 12 H 2.131990 3.695000 3.881536 2.935507 4.856289 13 H 2.152796 2.701830 2.607980 2.556107 4.164212 14 H 2.139172 3.106472 3.688681 3.756441 4.258548 15 H 1.090386 2.477734 3.381558 3.135359 2.822956 6 7 8 9 10 6 H 0.000000 7 H 2.668422 0.000000 8 H 3.109257 1.771042 0.000000 9 H 2.505459 1.774898 1.788453 0.000000 10 O 3.198515 4.008901 2.757018 3.475974 0.000000 11 C 2.564402 4.823117 4.354444 4.149055 2.453160 12 H 3.648810 5.767868 5.061433 4.995256 2.699923 13 H 2.536356 4.835206 4.567478 4.556338 2.812345 14 H 2.563018 5.039923 4.826839 4.201820 3.347700 15 H 2.697548 3.883667 3.011686 2.597458 1.976843 11 12 13 14 15 11 C 0.000000 12 H 1.097442 0.000000 13 H 1.090557 1.775130 0.000000 14 H 1.093436 1.780535 1.789127 0.000000 15 H 2.239151 2.708946 3.101478 2.479195 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 0.599851 -0.625256 -0.569772 2 6 0 -0.982367 -0.377394 0.476602 3 8 0 -0.691966 0.654279 1.172077 4 8 0 0.959674 1.456625 0.046002 5 6 0 -2.157361 -0.315826 -0.494528 6 1 0 -0.851814 -1.355588 0.982797 7 1 0 -3.085175 -0.208106 0.079545 8 1 0 -2.063999 0.554557 -1.150144 9 1 0 -2.235901 -1.224952 -1.101565 10 8 0 0.685563 0.654167 -0.973693 11 6 0 1.634809 -1.150142 0.390637 12 1 0 2.633380 -0.954086 -0.020215 13 1 0 1.556420 -0.653972 1.358617 14 1 0 1.511183 -2.229714 0.512469 15 1 0 0.340140 -1.236999 -1.434215 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6620619 2.2806208 2.0396408 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 331.0209791743 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= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999691 -0.020689 0.006463 0.012144 Ang= -2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704566417 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0090 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 0.000466285 0.002227612 -0.004157073 2 6 0.003465226 -0.000618620 0.005451417 3 8 -0.002557032 -0.000226244 -0.003841534 4 8 -0.000267696 0.001445364 0.000614239 5 6 0.000124737 0.000584441 -0.001015520 6 1 -0.000816044 0.000178829 -0.000794910 7 1 0.000119655 -0.000164488 -0.000154301 8 1 -0.000019453 0.000053203 0.000183877 9 1 -0.000073009 0.000085670 -0.000101570 10 8 -0.000136161 -0.003596695 0.002079090 11 6 0.000461392 0.000269488 0.001427760 12 1 -0.000029189 0.000229050 -0.000069704 13 1 -0.000151467 0.000147776 -0.000066324 14 1 -0.000085116 0.000109593 0.000048280 15 1 -0.000502129 -0.000724980 0.000396272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451417 RMS 0.001577360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347772 RMS 0.000930351 Search for a saddle point. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03325 0.00047 0.00621 0.03276 0.03965 Eigenvalues --- 0.04458 0.05463 0.05720 0.05833 0.05878 Eigenvalues --- 0.05900 0.06098 0.08189 0.08290 0.09004 Eigenvalues --- 0.13959 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.17310 0.20071 0.24230 Eigenvalues --- 0.29807 0.30766 0.32289 0.32626 0.33965 Eigenvalues --- 0.34087 0.34126 0.34413 0.34455 0.34791 Eigenvalues --- 0.34806 0.57730 0.60962 0.78006 Eigenvectors required to have negative eigenvalues: R1 D11 D6 D9 D5 1 -0.51701 -0.26081 0.23106 0.22756 0.21948 D4 D8 D3 D7 D2 1 0.21671 0.21598 0.21528 0.21321 0.20370 RFO step: Lambda0=1.975486439D-04 Lambda=-2.48284218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01682764 RMS(Int)= 0.00015187 Iteration 2 RMS(Cart)= 0.00017500 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61513 -0.00027 0.00000 -0.03826 -0.03826 3.57687 R2 2.54056 -0.00216 0.00000 0.00154 0.00154 2.54209 R3 2.84655 -0.00098 0.00000 0.00059 0.00059 2.84714 R4 2.06053 0.00012 0.00000 0.00013 0.00013 2.06066 R5 2.41439 -0.00335 0.00000 0.00311 0.00311 2.41751 R6 2.88299 0.00001 0.00000 0.00106 0.00106 2.88405 R7 2.09593 0.00015 0.00000 -0.00002 -0.00002 2.09590 R8 2.50619 -0.00038 0.00000 -0.00101 -0.00101 2.50518 R9 2.07182 -0.00016 0.00000 -0.00018 -0.00018 2.07163 R10 2.06674 -0.00001 0.00000 0.00008 0.00008 2.06682 R11 2.07110 0.00009 0.00000 0.00008 0.00008 2.07119 R12 2.07387 0.00006 0.00000 0.00001 0.00001 2.07388 R13 2.06085 -0.00020 0.00000 -0.00024 -0.00024 2.06061 R14 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 A1 1.66470 -0.00170 0.00000 -0.00114 -0.00114 1.66356 A2 1.83865 -0.00057 0.00000 -0.00054 -0.00054 1.83811 A3 1.88528 0.00091 0.00000 0.00495 0.00495 1.89023 A4 2.07073 0.00081 0.00000 -0.00015 -0.00015 2.07058 A5 1.88695 0.00034 0.00000 -0.00070 -0.00070 1.88625 A6 2.06419 -0.00014 0.00000 -0.00148 -0.00148 2.06271 A7 1.78684 -0.00268 0.00000 -0.00030 -0.00030 1.78654 A8 1.86925 0.00070 0.00000 -0.00013 -0.00013 1.86912 A9 1.60882 -0.00007 0.00000 0.00569 0.00569 1.61451 A10 2.08171 0.00121 0.00000 -0.00006 -0.00006 2.08165 A11 2.02303 0.00015 0.00000 -0.00207 -0.00207 2.02096 A12 2.00068 -0.00012 0.00000 -0.00101 -0.00101 1.99967 A13 1.89910 -0.00035 0.00000 0.00055 0.00055 1.89964 A14 1.92619 0.00020 0.00000 0.00050 0.00050 1.92669 A15 1.95442 0.00011 0.00000 -0.00039 -0.00039 1.95403 A16 1.88382 0.00001 0.00000 -0.00043 -0.00043 1.88339 A17 1.88691 0.00011 0.00000 0.00003 0.00003 1.88694 A18 1.91160 -0.00008 0.00000 -0.00026 -0.00026 1.91133 A19 1.93692 0.00278 0.00000 -0.00333 -0.00333 1.93359 A20 1.90099 -0.00030 0.00000 0.00069 0.00069 1.90168 A21 1.93692 -0.00006 0.00000 -0.00022 -0.00022 1.93670 A22 1.91494 -0.00014 0.00000 -0.00048 -0.00048 1.91447 A23 1.89275 0.00018 0.00000 0.00033 0.00033 1.89307 A24 1.89755 0.00020 0.00000 -0.00034 -0.00034 1.89721 A25 1.92003 0.00013 0.00000 0.00003 0.00003 1.92006 D1 -0.85315 -0.00062 0.00000 0.01021 0.01021 -0.84294 D2 1.35030 -0.00032 0.00000 0.00991 0.00991 1.36021 D3 -2.89749 -0.00034 0.00000 0.01088 0.01088 -2.88661 D4 1.27053 -0.00055 0.00000 0.00946 0.00946 1.27999 D5 -2.80921 -0.00026 0.00000 0.00917 0.00916 -2.80005 D6 -0.77382 -0.00028 0.00000 0.01013 0.01013 -0.76368 D7 -2.79117 -0.00053 0.00000 0.01028 0.01028 -2.78089 D8 -0.58772 -0.00024 0.00000 0.00998 0.00998 -0.57774 D9 1.44767 -0.00026 0.00000 0.01095 0.01095 1.45862 D10 1.17131 -0.00147 0.00000 -0.03374 -0.03374 1.13757 D11 -0.76171 0.00001 0.00000 -0.03235 -0.03235 -0.79405 D12 3.10791 -0.00106 0.00000 -0.02901 -0.02901 3.07890 D13 -2.76514 0.00090 0.00000 0.01135 0.01135 -2.75379 D14 -0.68267 0.00090 0.00000 0.01206 0.01206 -0.67060 D15 1.44285 0.00093 0.00000 0.01163 0.01163 1.45448 D16 -0.93060 -0.00118 0.00000 0.00955 0.00955 -0.92104 D17 1.15188 -0.00118 0.00000 0.01026 0.01026 1.16214 D18 -3.00579 -0.00116 0.00000 0.00983 0.00983 -2.99596 D19 1.40998 0.00025 0.00000 0.00627 0.00627 1.41626 D20 -2.79073 0.00025 0.00000 0.00698 0.00698 -2.78375 D21 -0.66521 0.00028 0.00000 0.00655 0.00655 -0.65866 D22 3.10828 0.00078 0.00000 -0.03104 -0.03104 3.07725 D23 -1.11093 0.00069 0.00000 -0.03094 -0.03094 -1.14187 D24 1.02351 0.00080 0.00000 -0.03119 -0.03119 0.99232 D25 -1.16009 -0.00143 0.00000 -0.03156 -0.03156 -1.19165 D26 0.90388 -0.00151 0.00000 -0.03146 -0.03147 0.87242 D27 3.03833 -0.00141 0.00000 -0.03172 -0.03172 3.00661 D28 1.35162 0.00054 0.00000 -0.03723 -0.03722 1.31439 D29 -2.86760 0.00045 0.00000 -0.03713 -0.03713 -2.90472 D30 -0.73315 0.00056 0.00000 -0.03738 -0.03738 -0.77053 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.057465 0.001800 NO RMS Displacement 0.016827 0.001200 NO Predicted change in Energy=-2.608533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023815 0.019992 0.004304 2 6 0 0.026773 0.018197 1.897100 3 8 0 1.275332 0.079124 2.169072 4 8 0 2.065301 0.757860 0.351695 5 6 0 -0.891299 1.150836 2.348184 6 1 0 -0.428905 -0.991825 1.945318 7 1 0 -0.962877 1.134254 3.441979 8 1 0 -0.475952 2.118578 2.052930 9 1 0 -1.902644 1.046306 1.938887 10 8 0 0.864676 1.062564 -0.120626 11 6 0 0.507504 -1.349677 -0.395723 12 1 0 0.905987 -1.302821 -1.417198 13 1 0 1.300806 -1.692851 0.269062 14 1 0 -0.327596 -2.055276 -0.377176 15 1 0 -0.962115 0.337837 -0.336289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.892799 0.000000 3 O 2.501203 1.279290 0.000000 4 O 2.198362 2.662888 2.094658 0.000000 5 C 2.758625 1.526172 2.423827 3.589133 0.000000 6 H 2.235233 1.109104 2.025197 3.438327 2.228701 7 H 3.746032 2.147473 2.782656 4.342970 1.096260 8 H 2.975013 2.165321 2.690698 3.347196 1.093715 9 H 2.916706 2.186642 3.329859 4.283336 1.096025 10 O 1.345217 2.421569 2.525570 1.325682 3.030884 11 C 1.506642 2.712788 3.034668 2.725266 3.967145 12 H 2.132775 3.674599 3.861026 2.952863 4.840327 13 H 2.152820 2.683533 2.598188 2.568514 4.149050 14 H 2.139101 3.097935 3.688960 3.764431 4.245527 15 H 1.090453 2.463350 3.368967 3.132888 2.805775 6 7 8 9 10 6 H 0.000000 7 H 2.654305 0.000000 8 H 3.112620 1.770719 0.000000 9 H 2.515140 1.774875 1.788358 0.000000 10 O 3.187787 4.004652 2.763475 3.449625 0.000000 11 C 2.546644 4.802072 4.357968 4.123100 2.454008 12 H 3.631139 5.748355 5.065325 4.966901 2.697749 13 H 2.508619 4.814995 4.567936 4.533583 2.816802 14 H 2.556398 5.016237 4.832027 4.179083 3.347873 15 H 2.694077 3.861294 3.019232 2.561825 1.977095 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.090429 1.775240 0.000000 14 H 1.093438 1.780326 1.789041 0.000000 15 H 2.238530 2.711075 3.100154 2.476142 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 0.597058 -0.628532 -0.563094 2 6 0 -0.960196 -0.375691 0.482717 3 8 0 -0.671696 0.674350 1.154106 4 8 0 0.912063 1.463791 0.033356 5 6 0 -2.145617 -0.344789 -0.478024 6 1 0 -0.820385 -1.340364 1.011840 7 1 0 -3.071155 -0.265475 0.104106 8 1 0 -2.083529 0.529765 -1.131869 9 1 0 -2.203141 -1.254032 -1.087317 10 8 0 0.673452 0.647099 -0.983262 11 6 0 1.642207 -1.136716 0.395750 12 1 0 2.637050 -0.932241 -0.020027 13 1 0 1.561968 -0.636518 1.361358 14 1 0 1.530856 -2.216939 0.523523 15 1 0 0.337080 -1.251749 -1.419306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6651897 2.3193663 2.0618467 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.2940742742 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= 121 RedAO= T EigKep= 3.50D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.006299 -0.002834 -0.005322 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704595201 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0089 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 -0.001038580 -0.000442713 0.000056119 2 6 -0.001976403 -0.000359221 -0.000286779 3 8 0.001489651 -0.000054504 -0.001017652 4 8 0.000970688 0.000069541 0.000319043 5 6 0.000462635 0.000222337 0.000241476 6 1 -0.000417455 0.000457025 0.000329885 7 1 -0.000070980 0.000096471 0.000018161 8 1 0.000036017 -0.000107907 -0.000074459 9 1 -0.000050794 0.000015827 0.000069374 10 8 0.000260238 0.000730684 0.000867143 11 6 0.000715933 0.000262477 -0.000127271 12 1 -0.000110641 -0.000093528 -0.000068058 13 1 -0.000018490 0.000048753 -0.000053653 14 1 -0.000024705 0.000015476 0.000091341 15 1 -0.000227112 -0.000860717 -0.000364672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976403 RMS 0.000547181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626946 RMS 0.000488414 Search for a saddle point. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02675 -0.00368 0.00470 0.03086 0.03970 Eigenvalues --- 0.04431 0.05461 0.05764 0.05830 0.05889 Eigenvalues --- 0.05984 0.06103 0.08185 0.08520 0.08984 Eigenvalues --- 0.13948 0.15982 0.15999 0.16000 0.16004 Eigenvalues --- 0.16009 0.16044 0.17451 0.20372 0.24524 Eigenvalues --- 0.29848 0.31655 0.32507 0.33787 0.33965 Eigenvalues --- 0.34114 0.34139 0.34414 0.34465 0.34806 Eigenvalues --- 0.34841 0.57795 0.61124 0.78140 Eigenvectors required to have negative eigenvalues: R1 D11 D9 D6 D3 1 -0.54918 -0.28316 0.21934 0.21779 0.21247 D10 D7 D4 D1 D8 1 -0.21156 0.20959 0.20804 0.20272 0.20109 RFO step: Lambda0=6.249663392D-06 Lambda=-3.78286114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08241482 RMS(Int)= 0.01694521 Iteration 2 RMS(Cart)= 0.01488745 RMS(Int)= 0.00045592 Iteration 3 RMS(Cart)= 0.00023368 RMS(Int)= 0.00038885 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00038885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57687 -0.00072 0.00000 -0.14002 -0.14002 3.43685 R2 2.54209 0.00128 0.00000 0.02248 0.02248 2.56457 R3 2.84714 0.00001 0.00000 0.00980 0.00980 2.85694 R4 2.06066 0.00007 0.00000 0.00087 0.00087 2.06153 R5 2.41751 0.00124 0.00000 0.01646 0.01646 2.43397 R6 2.88405 0.00002 0.00000 0.00426 0.00426 2.88831 R7 2.09590 -0.00023 0.00000 -0.00249 -0.00249 2.09341 R8 2.50518 0.00098 0.00000 0.00983 0.00983 2.51501 R9 2.07163 0.00002 0.00000 0.00146 0.00146 2.07309 R10 2.06682 -0.00006 0.00000 -0.00171 -0.00171 2.06511 R11 2.07119 0.00002 0.00000 -0.00017 -0.00017 2.07101 R12 2.07388 0.00002 0.00000 -0.00028 -0.00028 2.07359 R13 2.06061 -0.00006 0.00000 -0.00103 -0.00103 2.05958 R14 2.06630 0.00001 0.00000 0.00028 0.00028 2.06658 A1 1.66356 -0.00119 0.00000 -0.02499 -0.02459 1.63897 A2 1.83811 0.00066 0.00000 0.03515 0.03510 1.87321 A3 1.89023 0.00029 0.00000 0.02069 0.02091 1.91114 A4 2.07058 0.00006 0.00000 -0.02178 -0.02165 2.04892 A5 1.88625 0.00052 0.00000 0.02017 0.01998 1.90624 A6 2.06271 -0.00045 0.00000 -0.02306 -0.02373 2.03899 A7 1.78654 -0.00163 0.00000 -0.02829 -0.02788 1.75866 A8 1.86912 0.00108 0.00000 0.04551 0.04565 1.91477 A9 1.61451 0.00027 0.00000 0.04851 0.04877 1.66328 A10 2.08165 0.00027 0.00000 -0.01397 -0.01412 2.06752 A11 2.02096 0.00017 0.00000 -0.00412 -0.00433 2.01663 A12 1.99967 -0.00026 0.00000 -0.02094 -0.02303 1.97664 A13 1.89964 0.00019 0.00000 0.01508 0.01508 1.91472 A14 1.92669 -0.00020 0.00000 -0.01456 -0.01454 1.91215 A15 1.95403 0.00009 0.00000 0.00416 0.00412 1.95815 A16 1.88339 0.00001 0.00000 0.00176 0.00182 1.88521 A17 1.88694 -0.00011 0.00000 -0.00592 -0.00599 1.88096 A18 1.91133 0.00003 0.00000 -0.00026 -0.00028 1.91106 A19 1.93359 0.00076 0.00000 -0.00400 -0.00400 1.92959 A20 1.90168 0.00012 0.00000 0.01221 0.01221 1.91389 A21 1.93670 -0.00001 0.00000 -0.00132 -0.00135 1.93535 A22 1.91447 -0.00011 0.00000 -0.00642 -0.00642 1.90805 A23 1.89307 0.00000 0.00000 0.00064 0.00061 1.89369 A24 1.89721 -0.00003 0.00000 -0.00437 -0.00435 1.89286 A25 1.92006 0.00003 0.00000 -0.00058 -0.00060 1.91946 D1 -0.84294 -0.00019 0.00000 -0.03465 -0.03470 -0.87764 D2 1.36021 -0.00022 0.00000 -0.04354 -0.04419 1.31602 D3 -2.88661 -0.00018 0.00000 -0.03884 -0.03808 -2.92469 D4 1.27999 -0.00040 0.00000 -0.05772 -0.05813 1.22186 D5 -2.80005 -0.00043 0.00000 -0.06662 -0.06762 -2.86766 D6 -0.76368 -0.00039 0.00000 -0.06192 -0.06151 -0.82519 D7 -2.78089 -0.00036 0.00000 -0.05133 -0.05109 -2.83198 D8 -0.57774 -0.00039 0.00000 -0.06022 -0.06058 -0.63832 D9 1.45862 -0.00035 0.00000 -0.05552 -0.05447 1.40416 D10 1.13757 -0.00001 0.00000 0.01158 0.01174 1.14931 D11 -0.79405 -0.00007 0.00000 -0.00778 -0.00817 -0.80223 D12 3.07890 -0.00004 0.00000 0.02876 0.02899 3.10790 D13 -2.75379 0.00045 0.00000 0.03260 0.03250 -2.72129 D14 -0.67060 0.00052 0.00000 0.04030 0.04022 -0.63039 D15 1.45448 0.00047 0.00000 0.03439 0.03432 1.48880 D16 -0.92104 -0.00055 0.00000 0.01526 0.01503 -0.90601 D17 1.16214 -0.00048 0.00000 0.02297 0.02275 1.18489 D18 -2.99596 -0.00053 0.00000 0.01706 0.01685 -2.97911 D19 1.41626 -0.00016 0.00000 -0.00735 -0.00706 1.40919 D20 -2.78375 -0.00009 0.00000 0.00035 0.00066 -2.78309 D21 -0.65866 -0.00014 0.00000 -0.00556 -0.00524 -0.66390 D22 3.07725 0.00067 0.00000 -0.20560 -0.20578 2.87146 D23 -1.14187 0.00067 0.00000 -0.20288 -0.20312 -1.34499 D24 0.99232 0.00063 0.00000 -0.21070 -0.21093 0.78139 D25 -1.19165 -0.00045 0.00000 -0.21588 -0.21602 -1.40768 D26 0.87242 -0.00044 0.00000 -0.21316 -0.21336 0.65906 D27 3.00661 -0.00048 0.00000 -0.22098 -0.22117 2.78544 D28 1.31439 -0.00012 0.00000 -0.27790 -0.27747 1.03692 D29 -2.90472 -0.00011 0.00000 -0.27518 -0.27481 3.10365 D30 -0.77053 -0.00015 0.00000 -0.28299 -0.28262 -1.05315 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.320566 0.001800 NO RMS Displacement 0.091359 0.001200 NO Predicted change in Energy=-1.536572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018855 -0.018238 0.032082 2 6 0 0.014893 0.030312 1.849826 3 8 0 1.283141 0.094255 2.065243 4 8 0 2.013476 0.785009 0.357454 5 6 0 -0.867628 1.172969 2.351400 6 1 0 -0.443225 -0.968886 1.987381 7 1 0 -1.071905 1.040444 3.421066 8 1 0 -0.343861 2.123394 2.222567 9 1 0 -1.830429 1.212247 1.829348 10 8 0 0.795632 1.058686 -0.104295 11 6 0 0.527957 -1.362186 -0.392673 12 1 0 0.925798 -1.293095 -1.412974 13 1 0 1.331230 -1.682173 0.270804 14 1 0 -0.279164 -2.100043 -0.385082 15 1 0 -1.018253 0.240405 -0.320627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.818705 0.000000 3 O 2.416938 1.288000 0.000000 4 O 2.209399 2.605969 1.981685 0.000000 5 C 2.742011 1.528425 2.423080 3.525208 0.000000 6 H 2.215178 1.107786 2.028958 3.430479 2.213633 7 H 3.703368 2.161086 2.877459 4.355518 1.097032 8 H 3.080656 2.156069 2.605627 3.290434 1.092811 9 H 2.833030 2.191484 3.316605 4.138189 1.095932 10 O 1.357112 2.342156 2.423776 1.330885 2.968153 11 C 1.511826 2.689068 2.955144 2.716599 3.988058 12 H 2.146116 3.636896 3.761705 2.938703 4.844415 13 H 2.156014 2.675567 2.525474 2.561242 4.161212 14 H 2.139089 3.101564 3.641406 3.759134 4.306649 15 H 1.090916 2.412964 3.318155 3.154008 2.834094 6 7 8 9 10 6 H 0.000000 7 H 2.547175 0.000000 8 H 3.102802 1.771787 0.000000 9 H 2.589720 1.771564 1.787371 0.000000 10 O 3.165584 3.989511 2.801131 3.264775 0.000000 11 C 2.600488 4.782970 4.443964 4.138486 2.452638 12 H 3.679911 5.727492 5.147969 4.938236 2.694523 13 H 2.569845 4.807479 4.593217 4.561010 2.817778 14 H 2.633441 4.997785 4.964014 4.275674 3.348372 15 H 2.668322 3.826644 3.235473 2.495295 2.001640 11 12 13 14 15 11 C 0.000000 12 H 1.097298 0.000000 13 H 1.089882 1.775067 0.000000 14 H 1.093588 1.777544 1.788343 0.000000 15 H 2.228060 2.706322 3.092922 2.455220 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 0.571733 -0.636160 -0.562225 2 6 0 -0.907807 -0.414291 0.471904 3 8 0 -0.577063 0.633973 1.143244 4 8 0 0.831498 1.475843 0.032259 5 6 0 -2.151220 -0.349221 -0.414534 6 1 0 -0.803092 -1.377840 1.008373 7 1 0 -3.049986 -0.493222 0.197807 8 1 0 -2.215565 0.636113 -0.882737 9 1 0 -2.147500 -1.123271 -1.190356 10 8 0 0.583665 0.653549 -0.984435 11 6 0 1.694406 -1.080702 0.347504 12 1 0 2.660187 -0.820539 -0.103768 13 1 0 1.623847 -0.592029 1.319133 14 1 0 1.651449 -2.166406 0.471343 15 1 0 0.333184 -1.287480 -1.404230 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7570585 2.3879187 2.1108462 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.4239934668 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= 121 RedAO= T EigKep= 3.41D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999750 -0.007290 -0.017060 -0.012467 Ang= -2.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.703912662 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0088 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 0.002557850 -0.004195746 0.009027590 2 6 -0.010213531 -0.000691124 -0.010180295 3 8 0.014660663 -0.003512272 0.013500007 4 8 -0.011107113 -0.003473364 0.004196134 5 6 0.000369562 0.000594036 -0.000092068 6 1 0.002148742 -0.001256181 -0.000040625 7 1 0.000868094 -0.000259673 -0.000358073 8 1 -0.000534419 0.000507882 -0.000643179 9 1 -0.000409228 -0.000031504 0.000319098 10 8 0.002443929 0.010123673 -0.014958469 11 6 -0.001662306 0.000025584 -0.000659990 12 1 -0.000461347 0.000671135 0.000276702 13 1 0.000036828 -0.000042653 0.000082619 14 1 0.000113776 -0.000649735 0.000179124 15 1 0.001188502 0.002189943 -0.000648573 ------------------------------------------------------------------- Cartesian Forces: Max 0.014958469 RMS 0.005225518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018901398 RMS 0.004168281 Search for a saddle point. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03028 0.00044 0.00490 0.03198 0.03966 Eigenvalues --- 0.04484 0.05462 0.05777 0.05834 0.05888 Eigenvalues --- 0.06021 0.06105 0.08199 0.08527 0.08974 Eigenvalues --- 0.13988 0.15986 0.15999 0.15999 0.16004 Eigenvalues --- 0.16008 0.16057 0.17449 0.20385 0.24480 Eigenvalues --- 0.29850 0.31750 0.32519 0.33965 0.34050 Eigenvalues --- 0.34123 0.34332 0.34420 0.34502 0.34806 Eigenvalues --- 0.34927 0.57796 0.61206 0.78450 Eigenvectors required to have negative eigenvalues: R1 D11 D30 D28 D10 1 -0.57634 -0.28384 -0.22656 -0.22129 -0.21494 D29 D9 D3 D6 D7 1 -0.21144 0.17836 0.17415 0.17358 0.16476 RFO step: Lambda0=1.841694247D-03 Lambda=-3.88324279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05341123 RMS(Int)= 0.00131315 Iteration 2 RMS(Cart)= 0.00155188 RMS(Int)= 0.00026096 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00026096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43685 0.00251 0.00000 0.10927 0.10927 3.54612 R2 2.56457 0.00116 0.00000 -0.01637 -0.01637 2.54820 R3 2.85694 -0.00068 0.00000 -0.01142 -0.01142 2.84552 R4 2.06153 -0.00036 0.00000 -0.00063 -0.00063 2.06090 R5 2.43397 0.01652 0.00000 -0.00985 -0.00985 2.42412 R6 2.88831 0.00018 0.00000 -0.00396 -0.00396 2.88435 R7 2.09341 0.00024 0.00000 0.00346 0.00346 2.09687 R8 2.51501 -0.00799 0.00000 -0.00906 -0.00906 2.50595 R9 2.07309 -0.00048 0.00000 -0.00158 -0.00158 2.07151 R10 2.06511 0.00026 0.00000 0.00047 0.00047 2.06558 R11 2.07101 0.00021 0.00000 0.00070 0.00070 2.07171 R12 2.07359 -0.00038 0.00000 -0.00075 -0.00075 2.07284 R13 2.05958 0.00009 0.00000 0.00020 0.00020 2.05978 R14 2.06658 0.00036 0.00000 0.00076 0.00076 2.06734 A1 1.63897 0.00580 0.00000 0.00121 0.00152 1.64049 A2 1.87321 -0.00555 0.00000 -0.03574 -0.03558 1.83764 A3 1.91114 0.00203 0.00000 -0.00010 -0.00001 1.91114 A4 2.04892 0.00099 0.00000 0.01954 0.01931 2.06823 A5 1.90624 -0.00362 0.00000 -0.00863 -0.00891 1.89733 A6 2.03899 0.00129 0.00000 0.01701 0.01669 2.05567 A7 1.75866 0.01144 0.00000 0.01724 0.01747 1.77612 A8 1.91477 -0.00772 0.00000 -0.02483 -0.02460 1.89017 A9 1.66328 -0.00014 0.00000 -0.05484 -0.05450 1.60879 A10 2.06752 -0.00238 0.00000 0.01247 0.01218 2.07971 A11 2.01663 -0.00296 0.00000 0.00100 0.00061 2.01725 A12 1.97664 0.00276 0.00000 0.02657 0.02513 2.00177 A13 1.91472 -0.00116 0.00000 -0.01755 -0.01754 1.89718 A14 1.91215 0.00070 0.00000 0.00648 0.00645 1.91861 A15 1.95815 0.00041 0.00000 0.00645 0.00643 1.96458 A16 1.88521 0.00025 0.00000 0.00223 0.00224 1.88745 A17 1.88096 0.00029 0.00000 0.00219 0.00220 1.88316 A18 1.91106 -0.00051 0.00000 -0.00004 -0.00010 1.91096 A19 1.92959 -0.01890 0.00000 -0.01903 -0.01903 1.91056 A20 1.91389 -0.00123 0.00000 -0.01622 -0.01623 1.89766 A21 1.93535 0.00004 0.00000 0.00114 0.00111 1.93647 A22 1.90805 0.00089 0.00000 0.00574 0.00574 1.91379 A23 1.89369 0.00047 0.00000 0.00224 0.00221 1.89589 A24 1.89286 0.00020 0.00000 0.00586 0.00588 1.89874 A25 1.91946 -0.00038 0.00000 0.00122 0.00120 1.92066 D1 -0.87764 -0.00193 0.00000 -0.09025 -0.09034 -0.96799 D2 1.31602 -0.00190 0.00000 -0.07789 -0.07836 1.23766 D3 -2.92469 -0.00114 0.00000 -0.08042 -0.08004 -3.00472 D4 1.22186 0.00002 0.00000 -0.07801 -0.07808 1.14378 D5 -2.86766 0.00004 0.00000 -0.06565 -0.06610 -2.93376 D6 -0.82519 0.00081 0.00000 -0.06818 -0.06777 -0.89296 D7 -2.83198 -0.00083 0.00000 -0.08138 -0.08133 -2.91331 D8 -0.63832 -0.00080 0.00000 -0.06902 -0.06934 -0.70766 D9 1.40416 -0.00004 0.00000 -0.07156 -0.07102 1.33314 D10 1.14931 -0.00666 0.00000 -0.02532 -0.02536 1.12395 D11 -0.80223 -0.00390 0.00000 0.00997 0.00987 -0.79236 D12 3.10790 -0.00290 0.00000 -0.02681 -0.02667 3.08123 D13 -2.72129 -0.00168 0.00000 -0.03815 -0.03813 -2.75942 D14 -0.63039 -0.00186 0.00000 -0.04510 -0.04506 -0.67545 D15 1.48880 -0.00173 0.00000 -0.03905 -0.03901 1.44979 D16 -0.90601 0.00241 0.00000 -0.04974 -0.04994 -0.95595 D17 1.18489 0.00223 0.00000 -0.05669 -0.05687 1.12802 D18 -2.97911 0.00237 0.00000 -0.05064 -0.05082 -3.02993 D19 1.40919 -0.00079 0.00000 -0.02105 -0.02091 1.38828 D20 -2.78309 -0.00097 0.00000 -0.02800 -0.02784 -2.81093 D21 -0.66390 -0.00083 0.00000 -0.02195 -0.02179 -0.68569 D22 2.87146 -0.00320 0.00000 0.00242 0.00224 2.87371 D23 -1.34499 -0.00316 0.00000 -0.00148 -0.00167 -1.34666 D24 0.78139 -0.00304 0.00000 0.00733 0.00718 0.78857 D25 -1.40768 0.00433 0.00000 0.01408 0.01394 -1.39373 D26 0.65906 0.00437 0.00000 0.01018 0.01003 0.66908 D27 2.78544 0.00448 0.00000 0.01900 0.01888 2.80431 D28 1.03692 -0.00020 0.00000 0.06832 0.06863 1.10555 D29 3.10365 -0.00016 0.00000 0.06442 0.06471 -3.11482 D30 -1.05315 -0.00004 0.00000 0.07324 0.07356 -0.97959 Item Value Threshold Converged? Maximum Force 0.018901 0.000450 NO RMS Force 0.004168 0.000300 NO Maximum Displacement 0.185811 0.001800 NO RMS Displacement 0.053630 0.001200 NO Predicted change in Energy=-1.057848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032655 -0.023729 0.000039 2 6 0 0.000057 0.004474 1.876070 3 8 0 1.260208 -0.004072 2.115838 4 8 0 1.945263 0.825831 0.367171 5 6 0 -0.839561 1.186823 2.352287 6 1 0 -0.506845 -0.980398 1.941868 7 1 0 -1.055188 1.057664 3.419275 8 1 0 -0.277962 2.116389 2.228618 9 1 0 -1.796079 1.264080 1.822214 10 8 0 0.738935 1.075183 -0.123865 11 6 0 0.549077 -1.357524 -0.387208 12 1 0 0.920039 -1.294194 -1.417532 13 1 0 1.379640 -1.624943 0.266033 14 1 0 -0.228213 -2.125849 -0.339150 15 1 0 -1.037909 0.213362 -0.350138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.876528 0.000000 3 O 2.479614 1.282787 0.000000 4 O 2.183736 2.595232 2.053260 0.000000 5 C 2.765792 1.526332 2.425524 3.438930 0.000000 6 H 2.216026 1.109618 2.026315 3.428552 2.230693 7 H 3.729096 2.145748 2.861344 4.286233 1.096194 8 H 3.099491 2.159113 2.622030 3.173839 1.093060 9 H 2.844018 2.194450 3.321944 4.038174 1.096300 10 O 1.348448 2.385812 2.540234 1.326092 2.938612 11 C 1.505782 2.697941 2.933049 2.699160 3.988339 12 H 2.128665 3.657966 3.776881 2.954786 4.843880 13 H 2.151561 2.674036 2.462370 2.517231 4.145279 14 H 2.138270 3.081815 3.569916 3.733002 4.311772 15 H 1.090583 2.465159 3.377818 3.128733 2.879248 6 7 8 9 10 6 H 0.000000 7 H 2.576258 0.000000 8 H 3.118445 1.772750 0.000000 9 H 2.591163 1.772606 1.787812 0.000000 10 O 3.169328 3.971527 2.766291 3.201437 0.000000 11 C 2.584917 4.784988 4.426580 4.153807 2.454273 12 H 3.663337 5.729525 5.134364 4.941459 2.705609 13 H 2.604360 4.802885 4.538386 4.566547 2.802357 14 H 2.567633 4.994437 4.959082 4.315242 3.350870 15 H 2.638254 3.862851 3.293784 2.529415 1.987740 11 12 13 14 15 11 C 0.000000 12 H 1.096900 0.000000 13 H 1.089987 1.776237 0.000000 14 H 1.093990 1.781303 1.789510 0.000000 15 H 2.233290 2.691769 3.098964 2.475407 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 0.627382 -0.571524 -0.623251 2 6 0 -0.916484 -0.482803 0.439748 3 8 0 -0.614841 0.455095 1.261272 4 8 0 0.755877 1.476433 0.123786 5 6 0 -2.121972 -0.306807 -0.479771 6 1 0 -0.767714 -1.515870 0.816434 7 1 0 -3.032852 -0.527586 0.088731 8 1 0 -2.178969 0.728640 -0.825285 9 1 0 -2.093148 -0.979929 -1.344612 10 8 0 0.583990 0.733235 -0.960941 11 6 0 1.720026 -1.038367 0.301717 12 1 0 2.688696 -0.745046 -0.121167 13 1 0 1.617898 -0.582928 1.286714 14 1 0 1.688596 -2.128530 0.387567 15 1 0 0.423568 -1.169850 -1.511978 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7106098 2.3422834 2.1472250 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.4040704286 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= 121 RedAO= T EigKep= 3.53D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998962 -0.043259 0.006783 -0.012551 Ang= -5.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.703828389 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0089 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 -0.004065059 -0.003114077 0.004148852 2 6 -0.004990659 -0.001910621 -0.003212744 3 8 -0.000479214 0.003190742 -0.000170433 4 8 0.007906962 0.001724559 -0.001826500 5 6 0.000252477 -0.001213043 0.001169379 6 1 0.000735150 0.000898912 0.000420313 7 1 -0.000033527 0.000776332 0.000543356 8 1 -0.000040018 -0.000219578 -0.000516576 9 1 0.000163869 -0.000483511 0.000320457 10 8 0.000841393 0.000709587 0.001900824 11 6 0.000029391 -0.000027989 -0.001826178 12 1 0.000043164 -0.000804271 -0.000479707 13 1 -0.000452067 0.000056809 0.000093927 14 1 0.000037459 0.000202144 -0.000344941 15 1 0.000050679 0.000214005 -0.000220030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007906962 RMS 0.001983852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010722946 RMS 0.002084797 Search for a saddle point. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04435 0.00246 0.00456 0.03311 0.03972 Eigenvalues --- 0.04550 0.05464 0.05813 0.05854 0.05889 Eigenvalues --- 0.06099 0.06649 0.08260 0.08525 0.09084 Eigenvalues --- 0.14395 0.15989 0.15999 0.16002 0.16007 Eigenvalues --- 0.16010 0.16085 0.18188 0.20383 0.24637 Eigenvalues --- 0.29849 0.31909 0.32561 0.33964 0.34086 Eigenvalues --- 0.34127 0.34408 0.34450 0.34736 0.34806 Eigenvalues --- 0.36021 0.58092 0.61831 0.78528 Eigenvectors required to have negative eigenvalues: R1 D11 D10 D30 D28 1 0.54038 0.27107 0.24473 0.23985 0.23625 D29 A19 D9 D3 D12 1 0.22796 0.19043 -0.17736 -0.16917 0.16606 RFO step: Lambda0=5.379371082D-05 Lambda=-1.91227845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07358408 RMS(Int)= 0.00287893 Iteration 2 RMS(Cart)= 0.00345037 RMS(Int)= 0.00007667 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00007640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54612 -0.00151 0.00000 -0.05093 -0.05093 3.49520 R2 2.54820 0.00698 0.00000 0.00993 0.00993 2.55813 R3 2.84552 0.00103 0.00000 0.00473 0.00473 2.85025 R4 2.06090 0.00007 0.00000 0.00003 0.00003 2.06094 R5 2.42412 -0.00052 0.00000 0.00689 0.00689 2.43101 R6 2.88435 -0.00060 0.00000 0.00028 0.00028 2.88463 R7 2.09687 -0.00111 0.00000 -0.00382 -0.00382 2.09305 R8 2.50595 0.00619 0.00000 0.00441 0.00441 2.51036 R9 2.07151 0.00044 0.00000 0.00074 0.00074 2.07224 R10 2.06558 -0.00015 0.00000 0.00040 0.00040 2.06598 R11 2.07171 -0.00033 0.00000 -0.00073 -0.00073 2.07098 R12 2.07284 0.00042 0.00000 0.00128 0.00128 2.07412 R13 2.05978 -0.00030 0.00000 -0.00037 -0.00037 2.05941 R14 2.06734 -0.00018 0.00000 -0.00076 -0.00076 2.06658 A1 1.64049 0.00072 0.00000 0.02420 0.02420 1.66469 A2 1.83764 0.00341 0.00000 0.01570 0.01570 1.85333 A3 1.91114 -0.00251 0.00000 -0.01292 -0.01284 1.89829 A4 2.06823 -0.00181 0.00000 -0.00519 -0.00561 2.06262 A5 1.89733 0.00102 0.00000 -0.00748 -0.00747 1.88986 A6 2.05567 -0.00059 0.00000 -0.00686 -0.00689 2.04878 A7 1.77612 -0.00111 0.00000 0.00898 0.00894 1.78507 A8 1.89017 0.00196 0.00000 -0.00664 -0.00662 1.88354 A9 1.60879 0.00034 0.00000 0.02147 0.02146 1.63024 A10 2.07971 -0.00130 0.00000 -0.00911 -0.00914 2.07057 A11 2.01725 0.00125 0.00000 0.00098 0.00074 2.01798 A12 2.00177 -0.00056 0.00000 -0.00542 -0.00544 1.99633 A13 1.89718 0.00118 0.00000 0.00875 0.00875 1.90594 A14 1.91861 -0.00051 0.00000 0.00183 0.00182 1.92043 A15 1.96458 -0.00049 0.00000 -0.00844 -0.00843 1.95614 A16 1.88745 -0.00023 0.00000 -0.00308 -0.00310 1.88435 A17 1.88316 -0.00024 0.00000 0.00127 0.00129 1.88445 A18 1.91096 0.00030 0.00000 -0.00013 -0.00014 1.91082 A19 1.91056 0.01072 0.00000 0.02199 0.02199 1.93255 A20 1.89766 0.00121 0.00000 0.00903 0.00902 1.90669 A21 1.93647 -0.00032 0.00000 -0.00132 -0.00132 1.93514 A22 1.91379 -0.00025 0.00000 -0.00163 -0.00163 1.91216 A23 1.89589 -0.00015 0.00000 -0.00017 -0.00018 1.89571 A24 1.89874 -0.00059 0.00000 -0.00471 -0.00470 1.89404 A25 1.92066 0.00012 0.00000 -0.00115 -0.00115 1.91951 D1 -0.96799 0.00242 0.00000 0.09018 0.09009 -0.87789 D2 1.23766 0.00126 0.00000 0.08127 0.08112 1.31878 D3 -3.00472 0.00121 0.00000 0.08243 0.08222 -2.92251 D4 1.14378 0.00159 0.00000 0.09724 0.09743 1.24121 D5 -2.93376 0.00043 0.00000 0.08833 0.08846 -2.84530 D6 -0.89296 0.00037 0.00000 0.08949 0.08956 -0.80340 D7 -2.91331 0.00156 0.00000 0.09117 0.09125 -2.82205 D8 -0.70766 0.00039 0.00000 0.08226 0.08228 -0.62538 D9 1.33314 0.00034 0.00000 0.08342 0.08338 1.41652 D10 1.12395 0.00479 0.00000 0.00643 0.00642 1.13037 D11 -0.79236 0.00086 0.00000 -0.02510 -0.02507 -0.81743 D12 3.08123 0.00259 0.00000 0.00046 0.00043 3.08166 D13 -2.75942 -0.00118 0.00000 -0.03997 -0.03995 -2.79937 D14 -0.67545 -0.00079 0.00000 -0.03528 -0.03526 -0.71071 D15 1.44979 -0.00103 0.00000 -0.03868 -0.03866 1.41114 D16 -0.95595 0.00107 0.00000 -0.00305 -0.00309 -0.95904 D17 1.12802 0.00146 0.00000 0.00164 0.00160 1.12962 D18 -3.02993 0.00122 0.00000 -0.00176 -0.00180 -3.03172 D19 1.38828 -0.00023 0.00000 -0.03108 -0.03107 1.35722 D20 -2.81093 0.00016 0.00000 -0.02640 -0.02637 -2.83731 D21 -0.68569 -0.00008 0.00000 -0.02979 -0.02977 -0.71546 D22 2.87371 0.00097 0.00000 0.11564 0.11561 2.98932 D23 -1.34666 0.00110 0.00000 0.11816 0.11814 -1.22852 D24 0.78857 0.00079 0.00000 0.11347 0.11346 0.90203 D25 -1.39373 0.00022 0.00000 0.11647 0.11646 -1.27728 D26 0.66908 0.00035 0.00000 0.11899 0.11899 0.78807 D27 2.80431 0.00003 0.00000 0.11430 0.11430 2.91862 D28 1.10555 -0.00024 0.00000 0.09616 0.09617 1.20172 D29 -3.11482 -0.00011 0.00000 0.09868 0.09870 -3.01612 D30 -0.97959 -0.00042 0.00000 0.09399 0.09401 -0.88557 Item Value Threshold Converged? Maximum Force 0.010723 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.247439 0.001800 NO RMS Displacement 0.073749 0.001200 NO Predicted change in Energy=-1.110260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006741 0.002970 0.024300 2 6 0 0.012936 0.011567 1.873847 3 8 0 1.270131 0.055703 2.142976 4 8 0 2.038578 0.791706 0.370191 5 6 0 -0.876001 1.161162 2.341149 6 1 0 -0.457469 -0.988580 1.945877 7 1 0 -1.013774 1.092208 3.426855 8 1 0 -0.395872 2.118669 2.122296 9 1 0 -1.866123 1.133141 1.872214 10 8 0 0.831334 1.068067 -0.110333 11 6 0 0.520619 -1.352708 -0.391628 12 1 0 0.868917 -1.304189 -1.431346 13 1 0 1.352770 -1.663086 0.239909 14 1 0 -0.288691 -2.085633 -0.330244 15 1 0 -0.985289 0.292100 -0.324543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.849578 0.000000 3 O 2.467331 1.286436 0.000000 4 O 2.206832 2.640610 2.067602 0.000000 5 C 2.736500 1.526483 2.422229 3.537788 0.000000 6 H 2.211588 1.107594 2.028295 3.447094 2.225489 7 H 3.715545 2.152615 2.817607 4.330168 1.096583 8 H 3.006637 2.160724 2.651758 3.279824 1.093270 9 H 2.863511 2.188332 3.327202 4.197540 1.095913 10 O 1.353703 2.392266 2.508949 1.328427 2.988883 11 C 1.508287 2.692836 2.994931 2.735522 3.967135 12 H 2.137971 3.658992 3.845264 3.001070 4.832641 13 H 2.152678 2.696177 2.565682 2.552118 4.166414 14 H 2.138982 3.057326 3.623819 3.766413 4.245345 15 H 1.090601 2.430652 3.351335 3.142615 2.805909 6 7 8 9 10 6 H 0.000000 7 H 2.613895 0.000000 8 H 3.112863 1.771243 0.000000 9 H 2.547829 1.773438 1.787581 0.000000 10 O 3.181008 3.989575 2.755799 3.348283 0.000000 11 C 2.559917 4.786731 4.382947 4.123223 2.456791 12 H 3.642052 5.734925 5.093527 4.933005 2.715527 13 H 2.577256 4.832059 4.571957 4.565586 2.802456 14 H 2.532338 4.973953 4.868531 4.207092 3.353899 15 H 2.659613 3.835880 3.109789 2.511765 1.986990 11 12 13 14 15 11 C 0.000000 12 H 1.097579 0.000000 13 H 1.089793 1.776517 0.000000 14 H 1.093586 1.778521 1.788299 0.000000 15 H 2.231065 2.685374 3.099657 2.477679 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 0.586106 -0.616507 -0.570835 2 6 0 -0.930620 -0.416057 0.468540 3 8 0 -0.636828 0.610479 1.186054 4 8 0 0.856597 1.482921 0.053136 5 6 0 -2.133837 -0.334338 -0.467270 6 1 0 -0.801882 -1.398748 0.963020 7 1 0 -3.055343 -0.372281 0.125925 8 1 0 -2.121633 0.614040 -1.011025 9 1 0 -2.157184 -1.165016 -1.181731 10 8 0 0.633299 0.674053 -0.976713 11 6 0 1.668332 -1.111813 0.355658 12 1 0 2.649038 -0.919311 -0.098035 13 1 0 1.622436 -0.598487 1.315886 14 1 0 1.559229 -2.189959 0.502722 15 1 0 0.340914 -1.237573 -1.433140 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6718024 2.3525694 2.0949778 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.4072344098 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= 121 RedAO= T EigKep= 3.48D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999195 0.035815 0.003279 0.017783 Ang= 4.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704791565 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0089 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 0.001153646 -0.001742425 0.003346994 2 6 -0.002389964 0.001602125 -0.004637703 3 8 0.003531560 -0.000161916 0.000996362 4 8 -0.003448851 -0.002329150 0.001768738 5 6 -0.000088745 -0.000116041 0.001028717 6 1 0.000332445 -0.000476166 0.000782655 7 1 0.000259442 0.000057061 -0.000109502 8 1 -0.000081763 -0.000046664 -0.000350127 9 1 -0.000297166 -0.000041952 0.000227454 10 8 0.000825334 0.002877526 -0.001724130 11 6 0.000206631 0.000214514 -0.001298567 12 1 -0.000230975 0.000056114 0.000184480 13 1 -0.000004975 -0.000000328 0.000354317 14 1 0.000004405 -0.000152625 0.000035966 15 1 0.000228975 0.000259929 -0.000605654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637703 RMS 0.001461482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009120749 RMS 0.001391732 Search for a saddle point. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03509 -0.00264 0.00074 0.03459 0.03968 Eigenvalues --- 0.04628 0.05465 0.05787 0.05839 0.05888 Eigenvalues --- 0.06097 0.06717 0.08292 0.08640 0.09076 Eigenvalues --- 0.14399 0.15991 0.16000 0.16002 0.16006 Eigenvalues --- 0.16009 0.16089 0.18262 0.20618 0.25035 Eigenvalues --- 0.29850 0.31911 0.32565 0.33965 0.34086 Eigenvalues --- 0.34127 0.34408 0.34450 0.34734 0.34806 Eigenvalues --- 0.36010 0.58136 0.61908 0.78489 Eigenvectors required to have negative eigenvalues: R1 D11 D10 D9 D3 1 -0.61124 -0.28787 -0.23683 0.18748 0.18328 A19 D6 D7 D1 D30 1 -0.17916 0.17685 0.17294 0.16874 -0.16595 RFO step: Lambda0=6.295216654D-04 Lambda=-2.90775499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09056067 RMS(Int)= 0.00868328 Iteration 2 RMS(Cart)= 0.01026603 RMS(Int)= 0.00011963 Iteration 3 RMS(Cart)= 0.00008452 RMS(Int)= 0.00009844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49520 -0.00206 0.00000 0.07099 0.07099 3.56618 R2 2.55813 -0.00117 0.00000 -0.01676 -0.01676 2.54137 R3 2.85025 0.00009 0.00000 -0.00592 -0.00592 2.84433 R4 2.06094 0.00005 0.00000 0.00031 0.00031 2.06125 R5 2.43101 0.00365 0.00000 -0.01363 -0.01363 2.41738 R6 2.88463 0.00025 0.00000 -0.00385 -0.00385 2.88079 R7 2.09305 0.00034 0.00000 -0.00011 -0.00011 2.09294 R8 2.51036 -0.00201 0.00000 -0.00151 -0.00151 2.50885 R9 2.07224 -0.00014 0.00000 -0.00021 -0.00021 2.07203 R10 2.06598 -0.00001 0.00000 -0.00074 -0.00074 2.06524 R11 2.07098 0.00017 0.00000 0.00068 0.00068 2.07165 R12 2.07412 -0.00025 0.00000 0.00044 0.00044 2.07456 R13 2.05941 0.00020 0.00000 0.00034 0.00034 2.05975 R14 2.06658 0.00010 0.00000 -0.00024 -0.00024 2.06633 A1 1.66469 -0.00238 0.00000 -0.05295 -0.05300 1.61169 A2 1.85333 0.00092 0.00000 0.00647 0.00624 1.85958 A3 1.89829 0.00111 0.00000 0.00248 0.00256 1.90085 A4 2.06262 0.00044 0.00000 -0.00118 -0.00155 2.06107 A5 1.88986 0.00054 0.00000 0.02146 0.02121 1.91108 A6 2.04878 -0.00079 0.00000 0.00997 0.00979 2.05857 A7 1.78507 -0.00077 0.00000 -0.02795 -0.02795 1.75712 A8 1.88354 0.00125 0.00000 0.00717 0.00720 1.89074 A9 1.63024 0.00029 0.00000 -0.01079 -0.01080 1.61944 A10 2.07057 -0.00007 0.00000 0.00237 0.00226 2.07283 A11 2.01798 -0.00015 0.00000 0.01726 0.01695 2.03493 A12 1.99633 -0.00029 0.00000 0.00166 0.00161 1.99794 A13 1.90594 -0.00016 0.00000 -0.00099 -0.00099 1.90495 A14 1.92043 -0.00016 0.00000 -0.00084 -0.00084 1.91958 A15 1.95614 0.00028 0.00000 -0.00150 -0.00150 1.95464 A16 1.88435 0.00014 0.00000 -0.00149 -0.00150 1.88286 A17 1.88445 -0.00005 0.00000 0.00303 0.00303 1.88747 A18 1.91082 -0.00005 0.00000 0.00184 0.00184 1.91266 A19 1.93255 -0.00912 0.00000 -0.03103 -0.03103 1.90151 A20 1.90669 -0.00010 0.00000 0.00334 0.00335 1.91004 A21 1.93514 -0.00027 0.00000 -0.01022 -0.01022 1.92492 A22 1.91216 0.00018 0.00000 0.00115 0.00114 1.91330 A23 1.89571 0.00025 0.00000 0.00928 0.00930 1.90501 A24 1.89404 -0.00002 0.00000 -0.00240 -0.00240 1.89163 A25 1.91951 -0.00004 0.00000 -0.00092 -0.00094 1.91857 D1 -0.87789 0.00006 0.00000 0.01057 0.01058 -0.86731 D2 1.31878 0.00018 0.00000 0.00138 0.00137 1.32015 D3 -2.92251 0.00027 0.00000 0.00059 0.00048 -2.92203 D4 1.24121 -0.00014 0.00000 -0.00990 -0.00976 1.23145 D5 -2.84530 -0.00002 0.00000 -0.01909 -0.01898 -2.86427 D6 -0.80340 0.00007 0.00000 -0.01988 -0.01987 -0.82327 D7 -2.82205 0.00017 0.00000 0.00805 0.00805 -2.81400 D8 -0.62538 0.00030 0.00000 -0.00113 -0.00116 -0.62654 D9 1.41652 0.00039 0.00000 -0.00193 -0.00206 1.41446 D10 1.13037 -0.00161 0.00000 0.03651 0.03684 1.16721 D11 -0.81743 -0.00137 0.00000 0.06176 0.06169 -0.75573 D12 3.08166 -0.00122 0.00000 0.02337 0.02310 3.10476 D13 -2.79937 0.00124 0.00000 -0.17964 -0.17958 -2.97895 D14 -0.71071 0.00132 0.00000 -0.17235 -0.17230 -0.88301 D15 1.41114 0.00122 0.00000 -0.17940 -0.17933 1.23180 D16 -0.95904 -0.00088 0.00000 -0.24067 -0.24070 -1.19974 D17 1.12962 -0.00079 0.00000 -0.23338 -0.23342 0.89620 D18 -3.03172 -0.00090 0.00000 -0.24042 -0.24045 3.01101 D19 1.35722 -0.00041 0.00000 -0.19461 -0.19463 1.16259 D20 -2.83731 -0.00033 0.00000 -0.18732 -0.18735 -3.02466 D21 -0.71546 -0.00043 0.00000 -0.19437 -0.19438 -0.90985 D22 2.98932 0.00052 0.00000 0.15964 0.15965 -3.13422 D23 -1.22852 0.00050 0.00000 0.15673 0.15674 -1.07178 D24 0.90203 0.00051 0.00000 0.15746 0.15747 1.05950 D25 -1.27728 0.00044 0.00000 0.13032 0.13029 -1.14699 D26 0.78807 0.00041 0.00000 0.12741 0.12738 0.91545 D27 2.91862 0.00043 0.00000 0.12814 0.12811 3.04672 D28 1.20172 -0.00037 0.00000 0.16782 0.16784 1.36956 D29 -3.01612 -0.00039 0.00000 0.16491 0.16493 -2.85119 D30 -0.88557 -0.00038 0.00000 0.16564 0.16566 -0.71991 Item Value Threshold Converged? Maximum Force 0.009121 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.235653 0.001800 NO RMS Displacement 0.094611 0.001200 NO Predicted change in Energy=-1.314185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025426 0.012891 -0.001618 2 6 0 -0.022054 0.006718 1.884917 3 8 0 1.228430 0.030372 2.153513 4 8 0 2.043241 0.672614 0.471576 5 6 0 -0.893601 1.169204 2.346405 6 1 0 -0.518719 -0.982474 1.923054 7 1 0 -0.924299 1.182691 3.442364 8 1 0 -0.462043 2.115642 2.011150 9 1 0 -1.922193 1.083017 1.977103 10 8 0 0.875597 1.054467 -0.031806 11 6 0 0.542790 -1.336657 -0.421795 12 1 0 0.747761 -1.329737 -1.500279 13 1 0 1.461309 -1.573279 0.115207 14 1 0 -0.214160 -2.099392 -0.219537 15 1 0 -0.948677 0.327019 -0.378734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.887142 0.000000 3 O 2.468221 1.279224 0.000000 4 O 2.175023 2.589671 1.976184 0.000000 5 C 2.773965 1.524446 2.416022 3.519464 0.000000 6 H 2.234101 1.107535 2.032609 3.377832 2.224743 7 H 3.759179 2.150023 2.761018 4.229900 1.096473 8 H 2.951342 2.158028 2.688181 3.275525 1.092879 9 H 2.975521 2.185736 3.326501 4.261421 1.096272 10 O 1.344835 2.361648 2.439033 1.327629 2.966330 11 C 1.505156 2.728484 2.995177 2.662074 4.000686 12 H 2.137850 3.719984 3.928249 3.094494 4.871935 13 H 2.142742 2.797969 2.603963 2.347271 4.247947 14 H 2.136967 2.983510 3.499761 3.641087 4.210631 15 H 1.090765 2.466848 3.352621 3.129543 2.852839 6 7 8 9 10 6 H 0.000000 7 H 2.675956 0.000000 8 H 3.099887 1.769874 0.000000 9 H 2.497782 1.775590 1.788718 0.000000 10 O 3.148766 3.914835 2.662526 3.444439 0.000000 11 C 2.598185 4.840578 4.341345 4.205433 2.445470 12 H 3.666575 5.791183 5.066004 5.004220 2.803066 13 H 2.745519 4.935228 4.571873 4.687286 2.696242 14 H 2.435356 4.968489 4.775345 4.227331 3.342100 15 H 2.682884 3.915809 3.024489 2.658803 1.994371 11 12 13 14 15 11 C 0.000000 12 H 1.097811 0.000000 13 H 1.089972 1.782767 0.000000 14 H 1.093456 1.777065 1.787748 0.000000 15 H 2.234758 2.623091 3.108559 2.540143 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 0.611647 -0.650770 -0.551298 2 6 0 -0.931765 -0.387970 0.502326 3 8 0 -0.622166 0.694072 1.110395 4 8 0 0.828771 1.442768 -0.002951 5 6 0 -2.146848 -0.390214 -0.418275 6 1 0 -0.777295 -1.331995 1.060527 7 1 0 -3.051685 -0.230729 0.180128 8 1 0 -2.071763 0.428894 -1.137864 9 1 0 -2.254663 -1.340869 -0.953478 10 8 0 0.581273 0.613225 -1.009530 11 6 0 1.716745 -1.034991 0.395606 12 1 0 2.673977 -1.037516 -0.141877 13 1 0 1.771729 -0.324640 1.220479 14 1 0 1.535676 -2.041678 0.782184 15 1 0 0.372323 -1.338317 -1.363561 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8053005 2.3548194 2.1065416 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 335.4009396061 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= 121 RedAO= T EigKep= 3.39D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999285 0.036766 -0.006328 -0.006107 Ang= 4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.702822045 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0087 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 -0.006560368 -0.001911920 0.008581919 2 6 -0.010674518 -0.003398125 -0.008690631 3 8 0.009933315 -0.004788125 0.010219817 4 8 0.002199189 0.008292956 0.001565704 5 6 -0.000063242 0.000251171 -0.000145473 6 1 0.001445789 -0.000799636 0.002347844 7 1 0.000026090 -0.000147972 -0.000243234 8 1 -0.000364989 0.000846485 0.000110448 9 1 0.000077344 0.000074480 -0.000126680 10 8 0.006582142 0.002862988 -0.012702068 11 6 -0.001398788 -0.001390731 0.000059301 12 1 0.000142189 0.000378915 0.000102712 13 1 -0.001587500 -0.000738759 -0.000244618 14 1 -0.000196892 -0.000310449 -0.000801444 15 1 0.000440239 0.000778725 -0.000033596 ------------------------------------------------------------------- Cartesian Forces: Max 0.012702068 RMS 0.004357379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020507196 RMS 0.004566106 Search for a saddle point. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03592 -0.00488 0.00069 0.03507 0.03968 Eigenvalues --- 0.04684 0.05468 0.05813 0.05839 0.05888 Eigenvalues --- 0.06098 0.06722 0.08332 0.08795 0.09317 Eigenvalues --- 0.14398 0.15991 0.15999 0.16003 0.16007 Eigenvalues --- 0.16008 0.16096 0.18281 0.21058 0.26070 Eigenvalues --- 0.29851 0.31917 0.32565 0.33965 0.34086 Eigenvalues --- 0.34128 0.34408 0.34450 0.34735 0.34809 Eigenvalues --- 0.36031 0.58366 0.61922 0.78627 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D9 1 -0.61089 -0.27633 -0.22818 -0.19915 0.19018 D3 D30 D7 D1 D6 1 0.18778 -0.17854 0.17680 0.17440 0.17243 RFO step: Lambda0=6.360223728D-05 Lambda=-8.64577609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10489353 RMS(Int)= 0.01149053 Iteration 2 RMS(Cart)= 0.01776477 RMS(Int)= 0.00050081 Iteration 3 RMS(Cart)= 0.00021988 RMS(Int)= 0.00046471 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56618 0.00349 0.00000 -0.06795 -0.06795 3.49823 R2 2.54137 0.01444 0.00000 0.04162 0.04162 2.58299 R3 2.84433 0.00105 0.00000 0.00347 0.00347 2.84780 R4 2.06125 -0.00016 0.00000 0.00031 0.00031 2.06156 R5 2.41738 0.01177 0.00000 0.02521 0.02521 2.44259 R6 2.88079 0.00084 0.00000 0.00200 0.00200 2.88279 R7 2.09294 0.00015 0.00000 -0.00152 -0.00152 2.09142 R8 2.50885 0.00014 0.00000 0.00537 0.00537 2.51423 R9 2.07203 -0.00025 0.00000 -0.00126 -0.00126 2.07077 R10 2.06524 0.00056 0.00000 0.00245 0.00245 2.06769 R11 2.07165 -0.00004 0.00000 0.00018 0.00018 2.07184 R12 2.07456 -0.00007 0.00000 0.00023 0.00023 2.07479 R13 2.05975 -0.00130 0.00000 -0.00608 -0.00608 2.05366 R14 2.06633 0.00020 0.00000 0.00060 0.00060 2.06693 A1 1.61169 0.01198 0.00000 0.09413 0.09334 1.70503 A2 1.85958 -0.00767 0.00000 -0.01676 -0.01880 1.84078 A3 1.90085 0.00046 0.00000 -0.00323 -0.00301 1.89785 A4 2.06107 0.00118 0.00000 0.03487 0.03401 2.09508 A5 1.91108 -0.00538 0.00000 -0.05218 -0.05239 1.85869 A6 2.05857 0.00157 0.00000 -0.02779 -0.02803 2.03055 A7 1.75712 0.00879 0.00000 0.04120 0.04117 1.79829 A8 1.89074 -0.00728 0.00000 -0.01999 -0.01987 1.87087 A9 1.61944 0.00167 0.00000 0.02140 0.02137 1.64081 A10 2.07283 -0.00050 0.00000 0.00141 0.00139 2.07422 A11 2.03493 -0.00272 0.00000 -0.03151 -0.03223 2.00270 A12 1.99794 0.00115 0.00000 0.00224 0.00227 2.00021 A13 1.90495 -0.00034 0.00000 -0.00280 -0.00280 1.90215 A14 1.91958 0.00114 0.00000 0.01140 0.01140 1.93099 A15 1.95464 -0.00021 0.00000 -0.00440 -0.00441 1.95023 A16 1.88286 -0.00027 0.00000 -0.00357 -0.00357 1.87929 A17 1.88747 0.00012 0.00000 0.00102 0.00101 1.88848 A18 1.91266 -0.00047 0.00000 -0.00186 -0.00185 1.91081 A19 1.90151 0.02051 0.00000 0.12559 0.12559 2.02710 A20 1.91004 -0.00072 0.00000 -0.00276 -0.00278 1.90726 A21 1.92492 0.00108 0.00000 0.00527 0.00526 1.93018 A22 1.91330 0.00039 0.00000 0.00185 0.00185 1.91515 A23 1.90501 0.00002 0.00000 0.01137 0.01134 1.91636 A24 1.89163 -0.00016 0.00000 -0.00916 -0.00917 1.88247 A25 1.91857 -0.00063 0.00000 -0.00677 -0.00677 1.91180 D1 -0.86731 -0.00318 0.00000 -0.04469 -0.04445 -0.91176 D2 1.32015 -0.00240 0.00000 -0.03014 -0.03008 1.29007 D3 -2.92203 -0.00213 0.00000 -0.02371 -0.02389 -2.94592 D4 1.23145 0.00080 0.00000 0.02341 0.02378 1.25523 D5 -2.86427 0.00157 0.00000 0.03796 0.03814 -2.82613 D6 -0.82327 0.00185 0.00000 0.04439 0.04434 -0.77893 D7 -2.81400 -0.00210 0.00000 -0.02436 -0.02436 -2.83837 D8 -0.62654 -0.00132 0.00000 -0.00981 -0.01000 -0.63654 D9 1.41446 -0.00105 0.00000 -0.00338 -0.00381 1.41066 D10 1.16721 -0.00436 0.00000 -0.08941 -0.08713 1.08009 D11 -0.75573 -0.00275 0.00000 -0.13329 -0.13450 -0.89024 D12 3.10476 -0.00010 0.00000 -0.06509 -0.06617 3.03859 D13 -2.97895 -0.00474 0.00000 -0.25615 -0.25592 3.04832 D14 -0.88301 -0.00450 0.00000 -0.24059 -0.24035 -1.12337 D15 1.23180 -0.00434 0.00000 -0.24444 -0.24421 0.98759 D16 -1.19974 0.00555 0.00000 -0.13815 -0.13815 -1.33788 D17 0.89620 0.00579 0.00000 -0.12259 -0.12258 0.77362 D18 3.01101 0.00595 0.00000 -0.12644 -0.12643 2.88458 D19 1.16259 -0.00014 0.00000 -0.21882 -0.21906 0.94353 D20 -3.02466 0.00010 0.00000 -0.20326 -0.20349 3.05503 D21 -0.90985 0.00026 0.00000 -0.20711 -0.20735 -1.11719 D22 -3.13422 -0.00250 0.00000 0.12100 0.12099 -3.01323 D23 -1.07178 -0.00236 0.00000 0.12169 0.12168 -0.95010 D24 1.05950 -0.00229 0.00000 0.12435 0.12434 1.18383 D25 -1.14699 0.00311 0.00000 0.16012 0.16009 -0.98690 D26 0.91545 0.00325 0.00000 0.16081 0.16077 1.07622 D27 3.04672 0.00332 0.00000 0.16347 0.16343 -3.07303 D28 1.36956 -0.00108 0.00000 0.10544 0.10550 1.47506 D29 -2.85119 -0.00094 0.00000 0.10614 0.10619 -2.74500 D30 -0.71991 -0.00087 0.00000 0.10880 0.10884 -0.61107 Item Value Threshold Converged? Maximum Force 0.020507 0.000450 NO RMS Force 0.004566 0.000300 NO Maximum Displacement 0.427829 0.001800 NO RMS Displacement 0.113700 0.001200 NO Predicted change in Energy=-6.853791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084090 0.035652 0.026701 2 6 0 -0.049407 -0.041938 1.871434 3 8 0 1.184998 -0.095374 2.251052 4 8 0 2.148620 0.899012 0.509842 5 6 0 -0.904212 1.142323 2.311892 6 1 0 -0.576225 -1.015240 1.870066 7 1 0 -0.894267 1.201769 3.406039 8 1 0 -0.493527 2.079602 1.924515 9 1 0 -1.945031 1.036065 1.984132 10 8 0 0.955986 1.085543 -0.049612 11 6 0 0.521524 -1.340984 -0.402885 12 1 0 0.528692 -1.393291 -1.499546 13 1 0 1.512567 -1.564829 -0.017193 14 1 0 -0.190540 -2.085874 -0.036219 15 1 0 -0.864461 0.390662 -0.378699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.851184 0.000000 3 O 2.485338 1.292563 0.000000 4 O 2.289345 2.751480 2.224676 0.000000 5 C 2.724621 1.525506 2.429072 3.553360 0.000000 6 H 2.222247 1.106732 2.023168 3.597131 2.226626 7 H 3.706338 2.148397 2.709229 4.211744 1.095806 8 H 2.848346 2.168178 2.766694 3.221186 1.094173 9 H 2.991604 2.183617 3.338934 4.353194 1.096368 10 O 1.366857 2.443859 2.596163 1.330473 3.006703 11 C 1.506990 2.680673 3.005848 2.915149 3.945827 12 H 2.137517 3.677480 4.022724 3.452022 4.796834 13 H 2.145697 2.885458 2.722413 2.598623 4.312091 14 H 2.140152 2.799416 3.329534 3.831370 4.055145 15 H 1.090930 2.431985 3.369288 3.182229 2.793896 6 7 8 9 10 6 H 0.000000 7 H 2.715787 0.000000 8 H 3.096426 1.768077 0.000000 9 H 2.468703 1.775776 1.788683 0.000000 10 O 3.232046 3.921539 2.643184 3.543228 0.000000 11 C 2.545087 4.793533 4.259992 4.175177 2.490300 12 H 3.566237 5.729216 4.982983 4.914986 2.903362 13 H 2.868247 5.016516 4.590918 4.767067 2.708377 14 H 2.220119 4.811753 4.613835 4.111758 3.372327 15 H 2.667692 3.870791 2.880088 2.677153 1.976155 11 12 13 14 15 11 C 0.000000 12 H 1.097931 0.000000 13 H 1.086753 1.787402 0.000000 14 H 1.093773 1.771523 1.781129 0.000000 15 H 2.218138 2.525800 3.099176 2.589341 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 0.600889 -0.553976 -0.605694 2 6 0 -0.943878 -0.483941 0.411986 3 8 0 -0.673516 0.425217 1.290085 4 8 0 0.845467 1.590649 0.157107 5 6 0 -2.106847 -0.256517 -0.548717 6 1 0 -0.843824 -1.524197 0.776283 7 1 0 -3.019194 -0.078916 0.031688 8 1 0 -1.928883 0.628501 -1.167012 9 1 0 -2.275809 -1.125995 -1.194846 10 8 0 0.695075 0.780239 -0.887295 11 6 0 1.631721 -1.214059 0.273336 12 1 0 2.551442 -1.374672 -0.304393 13 1 0 1.845543 -0.596463 1.141602 14 1 0 1.266320 -2.191600 0.600805 15 1 0 0.376884 -1.054534 -1.548770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4309409 2.3430621 2.0427754 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.3345593513 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= 121 RedAO= T EigKep= 3.72D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996432 -0.081784 0.015171 0.014320 Ang= -9.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.699213767 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0092 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 0.012542194 0.001303785 -0.001007742 2 6 0.013298170 0.003766627 0.005421880 3 8 -0.008547846 0.005859533 -0.006040805 4 8 -0.013369486 -0.016245164 -0.001348664 5 6 -0.000425815 0.000894303 0.001838209 6 1 -0.000601967 0.000270014 -0.001821464 7 1 -0.000063549 -0.000476831 -0.000067075 8 1 -0.000031752 -0.000329525 0.000433124 9 1 0.000253565 0.000362053 -0.000675600 10 8 -0.007002887 0.003458056 0.005062529 11 6 0.000360010 0.001423378 -0.003849267 12 1 0.001339039 0.000055331 0.000509626 13 1 0.002159226 -0.000240934 0.001750404 14 1 0.000444914 -0.000232647 -0.000746493 15 1 -0.000353817 0.000132021 0.000541336 ------------------------------------------------------------------- Cartesian Forces: Max 0.016245164 RMS 0.004927901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045942154 RMS 0.007121223 Search for a saddle point. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03929 -0.00742 0.00082 0.03547 0.03978 Eigenvalues --- 0.04713 0.05469 0.05838 0.05845 0.05888 Eigenvalues --- 0.06101 0.06738 0.08351 0.08841 0.09812 Eigenvalues --- 0.14398 0.15992 0.16001 0.16006 0.16006 Eigenvalues --- 0.16008 0.16095 0.18270 0.21585 0.28727 Eigenvalues --- 0.29853 0.31943 0.32567 0.33965 0.34086 Eigenvalues --- 0.34128 0.34412 0.34450 0.34757 0.34821 Eigenvalues --- 0.37081 0.59051 0.62378 0.78772 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D9 1 -0.60242 -0.28559 -0.22658 -0.20745 0.18140 D3 D7 D6 D1 D12 1 0.17744 0.17189 0.16933 0.16793 -0.16234 RFO step: Lambda0=1.521885397D-03 Lambda=-1.03775708D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11262316 RMS(Int)= 0.00993301 Iteration 2 RMS(Cart)= 0.00873716 RMS(Int)= 0.00050060 Iteration 3 RMS(Cart)= 0.00008590 RMS(Int)= 0.00049399 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49823 -0.00162 0.00000 0.22149 0.22149 3.71972 R2 2.58299 -0.02302 0.00000 -0.06353 -0.06353 2.51946 R3 2.84780 0.00100 0.00000 -0.00533 -0.00533 2.84247 R4 2.06156 0.00015 0.00000 0.00049 0.00049 2.06205 R5 2.44259 -0.01018 0.00000 -0.05260 -0.05260 2.38999 R6 2.88279 0.00094 0.00000 -0.00059 -0.00059 2.88220 R7 2.09142 0.00005 0.00000 0.00262 0.00262 2.09404 R8 2.51423 -0.01027 0.00000 -0.01916 -0.01916 2.49507 R9 2.07077 -0.00009 0.00000 -0.00102 -0.00102 2.06975 R10 2.06769 -0.00045 0.00000 -0.00079 -0.00079 2.06690 R11 2.07184 -0.00007 0.00000 -0.00043 -0.00043 2.07140 R12 2.07479 -0.00050 0.00000 -0.00073 -0.00073 2.07406 R13 2.05366 0.00264 0.00000 0.00668 0.00668 2.06034 R14 2.06693 -0.00038 0.00000 -0.00193 -0.00193 2.06501 A1 1.70503 -0.01264 0.00000 -0.06678 -0.06682 1.63821 A2 1.84078 0.01136 0.00000 0.03657 0.03600 1.87677 A3 1.89785 -0.00123 0.00000 -0.02270 -0.02306 1.87479 A4 2.09508 -0.00332 0.00000 -0.01711 -0.01664 2.07844 A5 1.85869 0.00587 0.00000 0.02920 0.02812 1.88681 A6 2.03055 -0.00172 0.00000 0.02235 0.02238 2.05293 A7 1.79829 -0.00408 0.00000 -0.03826 -0.03820 1.76008 A8 1.87087 0.00586 0.00000 -0.00134 -0.00111 1.86976 A9 1.64081 -0.00240 0.00000 -0.06381 -0.06377 1.57704 A10 2.07422 -0.00181 0.00000 0.00517 0.00402 2.07824 A11 2.00270 0.00277 0.00000 0.05018 0.04756 2.05026 A12 2.00021 -0.00047 0.00000 0.01340 0.01206 2.01228 A13 1.90215 -0.00045 0.00000 -0.01489 -0.01489 1.88726 A14 1.93099 0.00010 0.00000 0.01274 0.01276 1.94375 A15 1.95023 0.00002 0.00000 -0.00306 -0.00308 1.94715 A16 1.87929 0.00016 0.00000 -0.00160 -0.00154 1.87775 A17 1.88848 0.00033 0.00000 0.00751 0.00747 1.89595 A18 1.91081 -0.00015 0.00000 -0.00085 -0.00086 1.90995 A19 2.02710 -0.04594 0.00000 -0.10242 -0.10242 1.92468 A20 1.90726 0.00061 0.00000 -0.00322 -0.00325 1.90401 A21 1.93018 -0.00136 0.00000 -0.01091 -0.01091 1.91927 A22 1.91515 0.00128 0.00000 0.01437 0.01438 1.92953 A23 1.91636 -0.00004 0.00000 0.00331 0.00327 1.91963 A24 1.88247 -0.00032 0.00000 0.00003 0.00002 1.88248 A25 1.91180 -0.00013 0.00000 -0.00324 -0.00320 1.90860 D1 -0.91176 0.00397 0.00000 -0.00499 -0.00408 -0.91584 D2 1.29007 0.00261 0.00000 -0.02077 -0.02031 1.26976 D3 -2.94592 0.00258 0.00000 -0.03123 -0.03102 -2.97694 D4 1.25523 -0.00106 0.00000 -0.03934 -0.03897 1.21626 D5 -2.82613 -0.00243 0.00000 -0.05513 -0.05520 -2.88133 D6 -0.77893 -0.00246 0.00000 -0.06559 -0.06591 -0.84484 D7 -2.83837 0.00312 0.00000 -0.00316 -0.00331 -2.84168 D8 -0.63654 0.00175 0.00000 -0.01895 -0.01954 -0.65609 D9 1.41066 0.00172 0.00000 -0.02941 -0.03025 1.38041 D10 1.08009 0.00448 0.00000 0.12082 0.12178 1.20187 D11 -0.89024 0.00058 0.00000 0.12864 0.12823 -0.76201 D12 3.03859 -0.00002 0.00000 0.07912 0.07856 3.11716 D13 3.04832 0.00600 0.00000 -0.12259 -0.12227 2.92605 D14 -1.12337 0.00548 0.00000 -0.12747 -0.12713 -1.25050 D15 0.98759 0.00527 0.00000 -0.12916 -0.12885 0.85874 D16 -1.33788 -0.00348 0.00000 -0.18893 -0.18899 -1.52688 D17 0.77362 -0.00400 0.00000 -0.19381 -0.19385 0.57976 D18 2.88458 -0.00420 0.00000 -0.19550 -0.19557 2.68900 D19 0.94353 0.00023 0.00000 -0.13441 -0.13468 0.80885 D20 3.05503 -0.00029 0.00000 -0.13930 -0.13954 2.91549 D21 -1.11719 -0.00050 0.00000 -0.14098 -0.14126 -1.25845 D22 -3.01323 0.00043 0.00000 0.16562 0.16559 -2.84764 D23 -0.95010 0.00041 0.00000 0.16209 0.16202 -0.78808 D24 1.18383 0.00030 0.00000 0.16791 0.16784 1.35168 D25 -0.98690 -0.00150 0.00000 0.11817 0.11792 -0.86899 D26 1.07622 -0.00152 0.00000 0.11465 0.11435 1.19057 D27 -3.07303 -0.00163 0.00000 0.12046 0.12017 -2.95286 D28 1.47506 0.00029 0.00000 0.23585 0.23621 1.71127 D29 -2.74500 0.00027 0.00000 0.23233 0.23264 -2.51236 D30 -0.61107 0.00016 0.00000 0.23814 0.23846 -0.37260 Item Value Threshold Converged? Maximum Force 0.045942 0.000450 NO RMS Force 0.007121 0.000300 NO Maximum Displacement 0.458433 0.001800 NO RMS Displacement 0.113704 0.001200 NO Predicted change in Energy=-7.422944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097811 0.027171 -0.013884 2 6 0 -0.099180 -0.033375 1.943689 3 8 0 1.111670 -0.100120 2.302758 4 8 0 2.108773 0.656420 0.534715 5 6 0 -0.926736 1.181748 2.349695 6 1 0 -0.662076 -0.984594 1.864581 7 1 0 -0.796784 1.338505 3.425868 8 1 0 -0.582934 2.086393 1.840064 9 1 0 -1.992698 1.030137 2.144116 10 8 0 0.959186 1.044414 0.013950 11 6 0 0.578164 -1.325638 -0.462985 12 1 0 0.486716 -1.394898 -1.554517 13 1 0 1.617441 -1.469068 -0.166242 14 1 0 -0.036051 -2.115903 -0.024427 15 1 0 -0.844495 0.391904 -0.425860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.968392 0.000000 3 O 2.531984 1.264731 0.000000 4 O 2.177357 2.708520 2.166228 0.000000 5 C 2.822986 1.525193 2.408420 3.575533 0.000000 6 H 2.264891 1.108119 2.029894 3.484118 2.235715 7 H 3.788376 2.136717 2.640685 4.155270 1.095267 8 H 2.853232 2.176734 2.804748 3.315727 1.093757 9 H 3.167512 2.180971 3.307529 4.421753 1.096140 10 O 1.333239 2.450646 2.563562 1.320335 3.005207 11 C 1.504169 2.814396 3.071784 2.695685 4.057447 12 H 2.132388 3.799272 4.116502 3.347217 4.886699 13 H 2.138042 3.075681 2.868062 2.291385 4.453044 14 H 2.147277 2.866076 3.285793 3.549462 4.159842 15 H 1.091189 2.520143 3.393232 3.116804 2.886922 6 7 8 9 10 6 H 0.000000 7 H 2.802241 0.000000 8 H 3.072105 1.766308 0.000000 9 H 2.430604 1.779940 1.787612 0.000000 10 O 3.189076 3.848520 2.607402 3.640251 0.000000 11 C 2.659337 4.910328 4.277165 4.353847 2.447406 12 H 3.630194 5.824354 4.978626 5.070323 2.938293 13 H 3.091142 5.158896 4.637696 4.961540 2.604489 14 H 2.289131 4.941274 4.629763 4.292857 3.313544 15 H 2.678459 3.966628 2.841499 2.886258 1.967859 11 12 13 14 15 11 C 0.000000 12 H 1.097543 0.000000 13 H 1.090287 1.792024 0.000000 14 H 1.092754 1.770398 1.781163 0.000000 15 H 2.230536 2.497729 3.097055 2.665301 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 0.653179 -0.596842 -0.574245 2 6 0 -1.002791 -0.434812 0.477458 3 8 0 -0.724271 0.559115 1.208264 4 8 0 0.879895 1.469825 0.072570 5 6 0 -2.156085 -0.325312 -0.514578 6 1 0 -0.839121 -1.444507 0.903671 7 1 0 -3.029663 0.063112 0.019835 8 1 0 -1.923044 0.376139 -1.320781 9 1 0 -2.412975 -1.301006 -0.943009 10 8 0 0.641081 0.679890 -0.958088 11 6 0 1.736184 -1.070486 0.355962 12 1 0 2.607110 -1.380733 -0.235507 13 1 0 2.016496 -0.268886 1.039766 14 1 0 1.396631 -1.935187 0.931380 15 1 0 0.428005 -1.214861 -1.444902 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7198585 2.2327541 2.0319123 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.8214312522 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= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998669 0.051017 -0.002124 -0.007283 Ang= 5.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.701766001 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0088 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 -0.009149753 0.003386600 -0.012729262 2 6 0.000858910 -0.000488093 0.006301008 3 8 0.001475332 -0.001705114 -0.002472621 4 8 0.012067729 0.007998143 0.002507174 5 6 -0.002028012 -0.000220663 -0.000958357 6 1 -0.000082428 -0.000454422 -0.000543788 7 1 -0.000598705 -0.000141774 0.000035420 8 1 0.000363859 0.000242334 0.000389293 9 1 0.000044735 0.000792549 -0.000637482 10 8 0.000436145 -0.006585313 0.002087570 11 6 0.000029212 -0.001903152 0.004330519 12 1 0.000157386 0.001050965 -0.000033166 13 1 -0.001651490 -0.000239088 0.000302338 14 1 -0.000280772 -0.000825847 -0.000682323 15 1 -0.001642147 -0.000907125 0.002103675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012729262 RMS 0.003699251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028679666 RMS 0.003949259 Search for a saddle point. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04668 -0.00021 0.00093 0.03555 0.04009 Eigenvalues --- 0.04714 0.05470 0.05838 0.05843 0.05888 Eigenvalues --- 0.06101 0.06777 0.08364 0.08857 0.09891 Eigenvalues --- 0.14412 0.15994 0.16000 0.16006 0.16009 Eigenvalues --- 0.16013 0.16095 0.18288 0.21668 0.29305 Eigenvalues --- 0.29885 0.31969 0.32567 0.33966 0.34087 Eigenvalues --- 0.34128 0.34414 0.34451 0.34764 0.34823 Eigenvalues --- 0.38510 0.59204 0.62940 0.78771 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D30 1 -0.62411 -0.29082 -0.22754 -0.21896 -0.17968 D28 D9 D3 D29 D6 1 -0.17472 0.17444 0.17142 -0.16517 0.16443 RFO step: Lambda0=1.571147606D-03 Lambda=-3.42866830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09131742 RMS(Int)= 0.01784490 Iteration 2 RMS(Cart)= 0.01882026 RMS(Int)= 0.00038648 Iteration 3 RMS(Cart)= 0.00038820 RMS(Int)= 0.00007493 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71972 0.00216 0.00000 -0.08563 -0.08563 3.63409 R2 2.51946 0.00925 0.00000 0.01982 0.01982 2.53928 R3 2.84247 -0.00000 0.00000 0.00259 0.00259 2.84506 R4 2.06205 0.00032 0.00000 -0.00055 -0.00055 2.06150 R5 2.38999 0.00080 0.00000 0.01981 0.01981 2.40981 R6 2.88220 0.00143 0.00000 0.00143 0.00143 2.88363 R7 2.09404 0.00047 0.00000 0.00094 0.00094 2.09498 R8 2.49507 0.00915 0.00000 0.00689 0.00689 2.50196 R9 2.06975 -0.00006 0.00000 0.00065 0.00065 2.07040 R10 2.06690 0.00013 0.00000 0.00032 0.00032 2.06723 R11 2.07140 -0.00003 0.00000 0.00017 0.00017 2.07158 R12 2.07406 -0.00005 0.00000 -0.00015 -0.00015 2.07390 R13 2.06034 -0.00146 0.00000 -0.00139 -0.00139 2.05895 R14 2.06501 0.00048 0.00000 0.00098 0.00098 2.06599 A1 1.63821 0.00181 0.00000 0.01852 0.01851 1.65672 A2 1.87677 -0.00439 0.00000 -0.02545 -0.02544 1.85134 A3 1.87479 0.00069 0.00000 0.01212 0.01209 1.88688 A4 2.07844 0.00188 0.00000 0.00180 0.00194 2.08038 A5 1.88681 -0.00101 0.00000 -0.00579 -0.00594 1.88087 A6 2.05293 0.00088 0.00000 0.00256 0.00260 2.05552 A7 1.76008 -0.00133 0.00000 0.01735 0.01733 1.77741 A8 1.86976 -0.00101 0.00000 -0.00207 -0.00204 1.86772 A9 1.57704 -0.00008 0.00000 0.02399 0.02400 1.60104 A10 2.07824 0.00242 0.00000 0.00334 0.00316 2.08140 A11 2.05026 -0.00091 0.00000 -0.01912 -0.01955 2.03070 A12 2.01228 -0.00032 0.00000 -0.00697 -0.00713 2.00515 A13 1.88726 0.00030 0.00000 0.00638 0.00638 1.89364 A14 1.94375 -0.00017 0.00000 -0.00766 -0.00765 1.93610 A15 1.94715 0.00065 0.00000 0.00315 0.00314 1.95029 A16 1.87775 -0.00015 0.00000 0.00197 0.00199 1.87973 A17 1.89595 -0.00029 0.00000 -0.00427 -0.00428 1.89167 A18 1.90995 -0.00038 0.00000 0.00050 0.00050 1.91045 A19 1.92468 0.02868 0.00000 0.02543 0.02543 1.95011 A20 1.90401 -0.00159 0.00000 -0.00152 -0.00152 1.90249 A21 1.91927 0.00021 0.00000 0.00798 0.00799 1.92726 A22 1.92953 0.00129 0.00000 -0.00666 -0.00666 1.92287 A23 1.91963 0.00054 0.00000 -0.00967 -0.00966 1.90997 A24 1.88248 0.00007 0.00000 0.00555 0.00555 1.88803 A25 1.90860 -0.00052 0.00000 0.00411 0.00412 1.91272 D1 -0.91584 -0.00167 0.00000 0.02976 0.02992 -0.88591 D2 1.26976 -0.00005 0.00000 0.04152 0.04161 1.31137 D3 -2.97694 -0.00058 0.00000 0.04215 0.04217 -2.93477 D4 1.21626 -0.00010 0.00000 0.03233 0.03237 1.24864 D5 -2.88133 0.00152 0.00000 0.04409 0.04407 -2.83726 D6 -0.84484 0.00100 0.00000 0.04471 0.04462 -0.80022 D7 -2.84168 -0.00138 0.00000 0.02698 0.02698 -2.81470 D8 -0.65609 0.00024 0.00000 0.03874 0.03867 -0.61741 D9 1.38041 -0.00028 0.00000 0.03937 0.03923 1.41963 D10 1.20187 -0.00184 0.00000 -0.05014 -0.05009 1.15178 D11 -0.76201 0.00164 0.00000 -0.03223 -0.03224 -0.79425 D12 3.11716 -0.00062 0.00000 -0.03139 -0.03144 3.08572 D13 2.92605 -0.00028 0.00000 0.24545 0.24547 -3.11167 D14 -1.25050 -0.00049 0.00000 0.23752 0.23754 -1.01295 D15 0.85874 -0.00016 0.00000 0.24356 0.24358 1.10232 D16 -1.52688 -0.00003 0.00000 0.25247 0.25247 -1.27440 D17 0.57976 -0.00024 0.00000 0.24454 0.24455 0.82431 D18 2.68900 0.00009 0.00000 0.25058 0.25058 2.93959 D19 0.80885 0.00173 0.00000 0.24814 0.24812 1.05697 D20 2.91549 0.00153 0.00000 0.24021 0.24019 -3.12750 D21 -1.25845 0.00185 0.00000 0.24625 0.24622 -1.01223 D22 -2.84764 -0.00023 0.00000 -0.12980 -0.12981 -2.97744 D23 -0.78808 -0.00032 0.00000 -0.12789 -0.12791 -0.91599 D24 1.35168 -0.00045 0.00000 -0.13050 -0.13052 1.22116 D25 -0.86899 -0.00128 0.00000 -0.10718 -0.10721 -0.97619 D26 1.19057 -0.00137 0.00000 -0.10527 -0.10531 1.08527 D27 -2.95286 -0.00151 0.00000 -0.10788 -0.10792 -3.06077 D28 1.71127 0.00052 0.00000 -0.15411 -0.15405 1.55722 D29 -2.51236 0.00043 0.00000 -0.15220 -0.15215 -2.66451 D30 -0.37260 0.00030 0.00000 -0.15481 -0.15476 -0.52737 Item Value Threshold Converged? Maximum Force 0.028680 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.384507 0.001800 NO RMS Displacement 0.104808 0.001200 NO Predicted change in Energy=-1.878237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070680 0.030063 -0.003950 2 6 0 -0.042705 -0.018300 1.915174 3 8 0 1.187743 -0.037837 2.249523 4 8 0 2.106618 0.737625 0.476021 5 6 0 -0.912526 1.160983 2.340885 6 1 0 -0.562311 -0.997365 1.893390 7 1 0 -0.856908 1.258356 3.430739 8 1 0 -0.545878 2.094647 1.904397 9 1 0 -1.961901 1.013854 2.060010 10 8 0 0.932068 1.060653 -0.042645 11 6 0 0.540296 -1.335957 -0.428334 12 1 0 0.651676 -1.352399 -1.520005 13 1 0 1.496981 -1.570743 0.037231 14 1 0 -0.198458 -2.092082 -0.149472 15 1 0 -0.886568 0.381601 -0.391444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.923079 0.000000 3 O 2.516065 1.275215 0.000000 4 O 2.208180 2.694843 2.142658 0.000000 5 C 2.782791 1.525951 2.420051 3.573819 0.000000 6 H 2.248596 1.108618 2.027366 3.484582 2.231898 7 H 3.763803 2.142362 2.693694 4.217109 1.095608 8 H 2.878270 2.172059 2.769845 3.304164 1.093929 9 H 3.059275 2.183948 3.325992 4.374719 1.096232 10 O 1.343727 2.438725 2.554621 1.323982 3.015595 11 C 1.505541 2.751026 3.045525 2.751539 4.001746 12 H 2.132412 3.749993 4.028000 3.235612 4.865212 13 H 2.144437 2.882254 2.709182 2.427500 4.309858 14 H 2.144088 2.930460 3.449152 3.702953 4.158630 15 H 1.090896 2.488476 3.384287 3.136624 2.841431 6 7 8 9 10 6 H 0.000000 7 H 2.745635 0.000000 8 H 3.092075 1.768006 0.000000 9 H 2.455935 1.777551 1.788141 0.000000 10 O 3.196379 3.912023 2.654136 3.577486 0.000000 11 C 2.592448 4.855418 4.288409 4.239629 2.458858 12 H 3.640203 5.796701 5.004277 5.024584 2.843243 13 H 2.831038 5.006046 4.592893 4.768191 2.692536 14 H 2.346077 4.947414 4.676299 4.199807 3.351006 15 H 2.688337 3.921564 2.884697 2.750584 1.972361 11 12 13 14 15 11 C 0.000000 12 H 1.097462 0.000000 13 H 1.089552 1.785273 0.000000 14 H 1.093273 1.774322 1.783583 0.000000 15 H 2.233228 2.578101 3.110742 2.578983 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 0.626658 -0.601780 -0.578631 2 6 0 -0.974822 -0.421728 0.470691 3 8 0 -0.695043 0.582776 1.204769 4 8 0 0.877831 1.493885 0.070339 5 6 0 -2.141747 -0.328128 -0.508109 6 1 0 -0.828104 -1.421132 0.927528 7 1 0 -3.043800 -0.056748 0.051366 8 1 0 -1.965014 0.452936 -1.253352 9 1 0 -2.323711 -1.282646 -1.015562 10 8 0 0.662114 0.687082 -0.957020 11 6 0 1.683488 -1.121127 0.359473 12 1 0 2.631409 -1.213237 -0.185856 13 1 0 1.813555 -0.440250 1.200075 14 1 0 1.405335 -2.111527 0.729588 15 1 0 0.389653 -1.200763 -1.459030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6364703 2.2860826 2.0466974 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 331.0367353405 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= 121 RedAO= T EigKep= 3.60D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 -0.004492 0.000452 0.003346 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.703643658 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0089 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 -0.001459241 0.001233094 -0.004500429 2 6 0.002310717 -0.000452077 0.003024953 3 8 -0.001128093 0.000872736 -0.002676648 4 8 0.002664885 0.000248869 0.000279651 5 6 -0.000403202 0.000100379 -0.000120667 6 1 -0.000000546 0.000159057 -0.000323666 7 1 -0.000403130 -0.000133405 0.000068426 8 1 0.000219684 0.000014105 0.000399174 9 1 0.000198620 0.000350639 -0.000548677 10 8 -0.001244056 -0.002001244 0.002283732 11 6 0.000512887 0.000100073 0.001515424 12 1 0.000505204 0.000305044 -0.000119115 13 1 -0.000475314 0.000054864 0.000522301 14 1 -0.000432225 0.000162728 -0.000610650 15 1 -0.000866191 -0.001014861 0.000806191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500429 RMS 0.001277411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002686893 RMS 0.000756597 Search for a saddle point. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04920 -0.00020 0.00189 0.03521 0.04024 Eigenvalues --- 0.04710 0.05468 0.05820 0.05839 0.05888 Eigenvalues --- 0.06101 0.06780 0.08374 0.08851 0.09754 Eigenvalues --- 0.14419 0.15992 0.16002 0.16006 0.16008 Eigenvalues --- 0.16014 0.16097 0.18288 0.21617 0.29053 Eigenvalues --- 0.29888 0.31953 0.32568 0.33966 0.34087 Eigenvalues --- 0.34128 0.34415 0.34451 0.34764 0.34822 Eigenvalues --- 0.38785 0.59133 0.63034 0.78704 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D30 1 -0.62471 -0.29849 -0.22539 -0.22242 -0.17884 D28 D9 D29 D6 D3 1 -0.17532 0.16770 -0.16621 0.16059 0.16050 RFO step: Lambda0=6.193879719D-05 Lambda=-1.76490789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09472061 RMS(Int)= 0.03225653 Iteration 2 RMS(Cart)= 0.03515681 RMS(Int)= 0.00128464 Iteration 3 RMS(Cart)= 0.00132479 RMS(Int)= 0.00004787 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00004785 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63409 -0.00025 0.00000 -0.04528 -0.04528 3.58881 R2 2.53928 -0.00051 0.00000 0.00322 0.00322 2.54250 R3 2.84506 -0.00090 0.00000 -0.00716 -0.00716 2.83790 R4 2.06150 0.00015 0.00000 -0.00085 -0.00085 2.06065 R5 2.40981 -0.00180 0.00000 0.00517 0.00517 2.41498 R6 2.88363 0.00042 0.00000 -0.00211 -0.00211 2.88152 R7 2.09498 -0.00013 0.00000 -0.00038 -0.00038 2.09460 R8 2.50196 0.00241 0.00000 0.00444 0.00444 2.50641 R9 2.07040 0.00004 0.00000 0.00135 0.00135 2.07175 R10 2.06723 -0.00007 0.00000 -0.00073 -0.00073 2.06649 R11 2.07158 -0.00010 0.00000 -0.00047 -0.00047 2.07110 R12 2.07390 0.00017 0.00000 0.00166 0.00166 2.07557 R13 2.05895 -0.00021 0.00000 -0.00021 -0.00021 2.05875 R14 2.06599 0.00002 0.00000 -0.00013 -0.00013 2.06586 A1 1.65672 -0.00163 0.00000 0.00038 0.00010 1.65683 A2 1.85134 0.00014 0.00000 -0.02069 -0.02079 1.83055 A3 1.88688 0.00031 0.00000 0.01488 0.01488 1.90176 A4 2.08038 -0.00001 0.00000 -0.01288 -0.01300 2.06738 A5 1.88087 0.00100 0.00000 0.01443 0.01441 1.89528 A6 2.05552 -0.00015 0.00000 0.00390 0.00402 2.05954 A7 1.77741 -0.00169 0.00000 -0.00097 -0.00098 1.77643 A8 1.86772 0.00079 0.00000 -0.00010 -0.00010 1.86762 A9 1.60104 -0.00033 0.00000 0.01111 0.01110 1.61214 A10 2.08140 0.00054 0.00000 -0.00357 -0.00358 2.07782 A11 2.03070 0.00029 0.00000 -0.00149 -0.00151 2.02920 A12 2.00515 -0.00010 0.00000 -0.00038 -0.00040 2.00475 A13 1.89364 0.00023 0.00000 0.00677 0.00678 1.90042 A14 1.93610 -0.00004 0.00000 -0.00825 -0.00825 1.92785 A15 1.95029 0.00003 0.00000 0.00074 0.00074 1.95103 A16 1.87973 -0.00010 0.00000 0.00281 0.00282 1.88255 A17 1.89167 -0.00003 0.00000 -0.00347 -0.00347 1.88820 A18 1.91045 -0.00009 0.00000 0.00162 0.00161 1.91206 A19 1.95011 0.00269 0.00000 -0.01414 -0.01414 1.93597 A20 1.90249 -0.00014 0.00000 0.00454 0.00454 1.90703 A21 1.92726 -0.00035 0.00000 0.00478 0.00479 1.93205 A22 1.92287 -0.00008 0.00000 -0.02006 -0.02004 1.90283 A23 1.90997 0.00024 0.00000 -0.00941 -0.00942 1.90055 A24 1.88803 0.00008 0.00000 0.00787 0.00788 1.89591 A25 1.91272 0.00026 0.00000 0.01229 0.01232 1.92504 D1 -0.88591 0.00046 0.00000 0.02171 0.02171 -0.86420 D2 1.31137 0.00056 0.00000 0.01704 0.01703 1.32841 D3 -2.93477 0.00048 0.00000 0.02059 0.02059 -2.91418 D4 1.24864 -0.00016 0.00000 0.00209 0.00213 1.25077 D5 -2.83726 -0.00006 0.00000 -0.00258 -0.00255 -2.83981 D6 -0.80022 -0.00014 0.00000 0.00097 0.00101 -0.79921 D7 -2.81470 -0.00006 0.00000 0.00289 0.00285 -2.81185 D8 -0.61741 0.00004 0.00000 -0.00178 -0.00183 -0.61924 D9 1.41963 -0.00004 0.00000 0.00177 0.00173 1.42136 D10 1.15178 0.00013 0.00000 0.00159 0.00157 1.15335 D11 -0.79425 0.00100 0.00000 0.02995 0.02995 -0.76430 D12 3.08572 0.00007 0.00000 0.02077 0.02080 3.10652 D13 -3.11167 0.00119 0.00000 0.29600 0.29593 -2.81574 D14 -1.01295 0.00118 0.00000 0.29021 0.29015 -0.72280 D15 1.10232 0.00122 0.00000 0.29554 0.29547 1.39779 D16 -1.27440 -0.00073 0.00000 0.27704 0.27711 -0.99729 D17 0.82431 -0.00074 0.00000 0.27125 0.27133 1.09564 D18 2.93959 -0.00069 0.00000 0.27658 0.27665 -3.06695 D19 1.05697 0.00076 0.00000 0.29034 0.29033 1.34730 D20 -3.12750 0.00076 0.00000 0.28455 0.28455 -2.84295 D21 -1.01223 0.00080 0.00000 0.28988 0.28987 -0.72236 D22 -2.97744 0.00013 0.00000 -0.16536 -0.16536 3.14038 D23 -0.91599 0.00013 0.00000 -0.16261 -0.16262 -1.07860 D24 1.22116 0.00000 0.00000 -0.16591 -0.16591 1.05525 D25 -0.97619 -0.00113 0.00000 -0.16881 -0.16881 -1.14500 D26 1.08527 -0.00113 0.00000 -0.16606 -0.16607 0.91920 D27 -3.06077 -0.00126 0.00000 -0.16936 -0.16936 3.05305 D28 1.55722 0.00014 0.00000 -0.17816 -0.17815 1.37906 D29 -2.66451 0.00014 0.00000 -0.17541 -0.17541 -2.83993 D30 -0.52737 0.00001 0.00000 -0.17871 -0.17870 -0.70607 Item Value Threshold Converged? Maximum Force 0.002687 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.433271 0.001800 NO RMS Displacement 0.120395 0.001200 NO Predicted change in Energy=-1.735001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022520 0.020464 -0.001015 2 6 0 0.001908 -0.000940 1.897872 3 8 0 1.249471 0.033397 2.172778 4 8 0 2.063547 0.753793 0.373566 5 6 0 -0.887350 1.153348 2.347274 6 1 0 -0.479526 -0.998910 1.927215 7 1 0 -0.922045 1.168823 3.442939 8 1 0 -0.473278 2.108064 2.011276 9 1 0 -1.912267 1.046390 1.974071 10 8 0 0.863119 1.066701 -0.095714 11 6 0 0.524287 -1.338568 -0.396641 12 1 0 0.880953 -1.305068 -1.434920 13 1 0 1.345464 -1.648718 0.248619 14 1 0 -0.299155 -2.054824 -0.333227 15 1 0 -0.958842 0.329143 -0.362573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.899119 0.000000 3 O 2.496187 1.277953 0.000000 4 O 2.200879 2.672729 2.102107 0.000000 5 C 2.761476 1.524836 2.418830 3.572528 0.000000 6 H 2.238134 1.108416 2.028643 3.457313 2.230468 7 H 3.751233 2.146920 2.760069 4.301982 1.096323 8 H 2.941633 2.164846 2.701516 3.309323 1.093541 9 H 2.949049 2.183294 3.325992 4.295849 1.095981 10 O 1.345432 2.419902 2.522507 1.326334 3.006633 11 C 1.501752 2.706828 3.001682 2.709339 3.966288 12 H 2.133079 3.685237 3.865590 2.984638 4.845173 13 H 2.144450 2.690790 2.557560 2.510640 4.152275 14 H 2.126185 3.047438 3.610952 3.737679 4.221780 15 H 1.090449 2.478226 3.375220 3.139596 2.833319 6 7 8 9 10 6 H 0.000000 7 H 2.681848 0.000000 8 H 3.108117 1.770091 0.000000 9 H 2.497638 1.775698 1.788637 0.000000 10 O 3.187741 3.964758 2.703665 3.462252 0.000000 11 C 2.554078 4.808457 4.321166 4.152722 2.447588 12 H 3.639861 5.758858 5.035840 4.995263 2.723799 13 H 2.563304 4.825331 4.530805 4.566575 2.779338 14 H 2.501417 5.003931 4.780863 4.188471 3.339343 15 H 2.690092 3.897222 3.005910 2.623618 1.983620 11 12 13 14 15 11 C 0.000000 12 H 1.098343 0.000000 13 H 1.089443 1.779935 0.000000 14 H 1.093206 1.780032 1.791156 0.000000 15 H 2.232060 2.684291 3.097630 2.473731 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 0.599930 -0.622156 -0.579504 2 6 0 -0.961361 -0.399120 0.478455 3 8 0 -0.658194 0.626454 1.178065 4 8 0 0.907665 1.463391 0.052687 5 6 0 -2.142935 -0.317337 -0.481918 6 1 0 -0.826059 -1.384295 0.968056 7 1 0 -3.063981 -0.189171 0.098748 8 1 0 -2.039550 0.548164 -1.142261 9 1 0 -2.241844 -1.228029 -1.083609 10 8 0 0.656468 0.662755 -0.974466 11 6 0 1.644654 -1.123708 0.375617 12 1 0 2.640275 -0.964253 -0.059895 13 1 0 1.585557 -0.592223 1.324783 14 1 0 1.499440 -2.195924 0.531711 15 1 0 0.356908 -1.241138 -1.443725 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6815050 2.3212443 2.0787161 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.7050117412 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= 121 RedAO= T EigKep= 3.48D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.004100 -0.002177 0.004416 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704608915 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0089 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 0.000794350 0.001363398 -0.001078869 2 6 -0.000224610 0.001343729 0.000274276 3 8 0.001145872 -0.001037592 0.000658292 4 8 -0.000507790 0.000686049 0.000304267 5 6 -0.000579869 -0.000040933 0.000473189 6 1 -0.000058882 0.000003139 0.000280481 7 1 -0.000132914 -0.000063795 -0.000095019 8 1 0.000064990 -0.000062472 0.000052462 9 1 -0.000177434 0.000318897 -0.000028417 10 8 -0.000056079 0.000273751 -0.000634426 11 6 -0.000530596 -0.001449440 -0.000966124 12 1 -0.000010325 0.000108539 0.000539792 13 1 0.000020091 -0.000595714 -0.000052172 14 1 0.000436832 -0.001078878 -0.000301604 15 1 -0.000183635 0.000231322 0.000573871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449440 RMS 0.000603117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906611 RMS 0.000603076 Search for a saddle point. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03562 0.00122 0.00189 0.02898 0.04004 Eigenvalues --- 0.04675 0.05468 0.05750 0.05838 0.05888 Eigenvalues --- 0.06086 0.06762 0.08374 0.08835 0.09792 Eigenvalues --- 0.14410 0.15978 0.15997 0.16003 0.16008 Eigenvalues --- 0.16012 0.16086 0.18353 0.21655 0.29693 Eigenvalues --- 0.29968 0.31974 0.32569 0.33965 0.34087 Eigenvalues --- 0.34128 0.34415 0.34450 0.34763 0.34824 Eigenvalues --- 0.38583 0.59232 0.63110 0.78600 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D30 1 -0.66935 -0.29348 -0.22060 -0.17987 -0.17402 D28 D29 D6 D9 D3 1 -0.16900 -0.15856 0.15051 0.14959 0.14895 RFO step: Lambda0=1.941748293D-05 Lambda=-2.40200201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03372063 RMS(Int)= 0.00090985 Iteration 2 RMS(Cart)= 0.00095684 RMS(Int)= 0.00001266 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58881 0.00161 0.00000 -0.01185 -0.01185 3.57696 R2 2.54250 0.00042 0.00000 0.00574 0.00574 2.54823 R3 2.83790 0.00291 0.00000 0.00996 0.00996 2.84786 R4 2.06065 0.00004 0.00000 0.00012 0.00012 2.06077 R5 2.41498 0.00123 0.00000 0.00542 0.00542 2.42041 R6 2.88152 0.00071 0.00000 0.00146 0.00146 2.88299 R7 2.09460 0.00003 0.00000 0.00001 0.00001 2.09461 R8 2.50641 -0.00051 0.00000 0.00134 0.00134 2.50775 R9 2.07175 -0.00009 0.00000 0.00004 0.00004 2.07179 R10 2.06649 -0.00005 0.00000 -0.00037 -0.00037 2.06612 R11 2.07110 0.00014 0.00000 0.00040 0.00040 2.07150 R12 2.07557 -0.00051 0.00000 -0.00168 -0.00168 2.07389 R13 2.05875 0.00015 0.00000 0.00062 0.00062 2.05937 R14 2.06586 0.00036 0.00000 0.00110 0.00110 2.06696 A1 1.65683 -0.00017 0.00000 -0.00246 -0.00249 1.65433 A2 1.83055 0.00041 0.00000 0.00874 0.00873 1.83928 A3 1.90176 -0.00037 0.00000 -0.00288 -0.00288 1.89887 A4 2.06738 0.00072 0.00000 0.00369 0.00369 2.07107 A5 1.89528 -0.00052 0.00000 -0.00416 -0.00417 1.89111 A6 2.05954 -0.00010 0.00000 -0.00247 -0.00247 2.05708 A7 1.77643 0.00024 0.00000 0.00029 0.00027 1.77670 A8 1.86762 0.00016 0.00000 0.01014 0.01014 1.87775 A9 1.61214 -0.00013 0.00000 0.00395 0.00396 1.61610 A10 2.07782 0.00029 0.00000 0.00049 0.00044 2.07826 A11 2.02920 -0.00033 0.00000 -0.00542 -0.00545 2.02375 A12 2.00475 -0.00017 0.00000 -0.00420 -0.00425 2.00049 A13 1.90042 -0.00000 0.00000 0.00080 0.00080 1.90122 A14 1.92785 -0.00018 0.00000 -0.00498 -0.00497 1.92287 A15 1.95103 0.00046 0.00000 0.00546 0.00547 1.95649 A16 1.88255 0.00004 0.00000 0.00133 0.00133 1.88389 A17 1.88820 -0.00018 0.00000 -0.00232 -0.00233 1.88587 A18 1.91206 -0.00015 0.00000 -0.00037 -0.00036 1.91170 A19 1.93597 0.00101 0.00000 0.00121 0.00121 1.93718 A20 1.90703 -0.00050 0.00000 -0.00327 -0.00326 1.90377 A21 1.93205 0.00051 0.00000 0.00384 0.00382 1.93587 A22 1.90283 0.00163 0.00000 0.00978 0.00976 1.91259 A23 1.90055 -0.00021 0.00000 -0.00427 -0.00426 1.89629 A24 1.89591 -0.00048 0.00000 -0.00149 -0.00149 1.89442 A25 1.92504 -0.00097 0.00000 -0.00472 -0.00476 1.92028 D1 -0.86420 -0.00101 0.00000 -0.02451 -0.02452 -0.88872 D2 1.32841 -0.00048 0.00000 -0.01897 -0.01898 1.30943 D3 -2.91418 -0.00067 0.00000 -0.01997 -0.01995 -2.93413 D4 1.25077 -0.00020 0.00000 -0.01918 -0.01919 1.23158 D5 -2.83981 0.00033 0.00000 -0.01364 -0.01365 -2.85346 D6 -0.79921 0.00014 0.00000 -0.01464 -0.01462 -0.81383 D7 -2.81185 -0.00030 0.00000 -0.01836 -0.01837 -2.83021 D8 -0.61924 0.00024 0.00000 -0.01282 -0.01283 -0.63207 D9 1.42136 0.00005 0.00000 -0.01381 -0.01380 1.40756 D10 1.15335 -0.00010 0.00000 -0.00593 -0.00594 1.14741 D11 -0.76430 -0.00068 0.00000 -0.01575 -0.01574 -0.78004 D12 3.10652 -0.00069 0.00000 -0.01097 -0.01096 3.09555 D13 -2.81574 0.00001 0.00000 0.02892 0.02891 -2.78682 D14 -0.72280 -0.00026 0.00000 0.02395 0.02393 -0.69887 D15 1.39779 -0.00008 0.00000 0.02691 0.02691 1.42470 D16 -0.99729 0.00035 0.00000 0.03293 0.03294 -0.96436 D17 1.09564 0.00008 0.00000 0.02796 0.02795 1.12360 D18 -3.06695 0.00027 0.00000 0.03092 0.03093 -3.03602 D19 1.34730 0.00024 0.00000 0.02737 0.02737 1.37467 D20 -2.84295 -0.00003 0.00000 0.02240 0.02239 -2.82056 D21 -0.72236 0.00015 0.00000 0.02536 0.02537 -0.69699 D22 3.14038 -0.00028 0.00000 -0.07710 -0.07711 3.06327 D23 -1.07860 -0.00034 0.00000 -0.07792 -0.07793 -1.15653 D24 1.05525 -0.00035 0.00000 -0.07812 -0.07814 0.97711 D25 -1.14500 0.00032 0.00000 -0.06884 -0.06885 -1.21384 D26 0.91920 0.00026 0.00000 -0.06966 -0.06966 0.84954 D27 3.05305 0.00025 0.00000 -0.06986 -0.06987 2.98318 D28 1.37906 -0.00014 0.00000 -0.08543 -0.08542 1.29365 D29 -2.83993 -0.00021 0.00000 -0.08625 -0.08623 -2.92616 D30 -0.70607 -0.00021 0.00000 -0.08645 -0.08644 -0.79251 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.119846 0.001800 NO RMS Displacement 0.033731 0.001200 NO Predicted change in Energy=-1.182168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011139 0.007463 0.000728 2 6 0 0.003509 0.005908 1.893559 3 8 0 1.255877 0.034572 2.160506 4 8 0 2.041682 0.785925 0.364626 5 6 0 -0.878915 1.162932 2.351935 6 1 0 -0.479891 -0.990422 1.940996 7 1 0 -0.964052 1.134140 3.444588 8 1 0 -0.423320 2.117382 2.074696 9 1 0 -1.889208 1.103022 1.930798 10 8 0 0.834451 1.069907 -0.107598 11 6 0 0.527676 -1.350945 -0.398070 12 1 0 0.899878 -1.304575 -1.429440 13 1 0 1.343656 -1.663486 0.253158 14 1 0 -0.286509 -2.080040 -0.354557 15 1 0 -0.977167 0.301314 -0.354406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.892848 0.000000 3 O 2.492940 1.280824 0.000000 4 O 2.204888 2.664623 2.099334 0.000000 5 C 2.766854 1.525610 2.422226 3.552664 0.000000 6 H 2.236409 1.108422 2.027730 3.463911 2.228234 7 H 3.752409 2.148202 2.790341 4.317621 1.096342 8 H 2.990294 2.161786 2.676783 3.282279 1.093345 9 H 2.921770 2.188018 3.329552 4.243270 1.096193 10 O 1.348468 2.413957 2.528599 1.327045 2.998930 11 C 1.507024 2.714289 2.999374 2.727660 3.982538 12 H 2.134638 3.682821 3.848086 2.982043 4.852989 13 H 2.152066 2.696996 2.555207 2.549368 4.163331 14 H 2.138338 3.080474 3.629888 3.761842 4.265316 15 H 1.090512 2.470291 3.373784 3.140908 2.841887 6 7 8 9 10 6 H 0.000000 7 H 2.647445 0.000000 8 H 3.111193 1.770808 0.000000 9 H 2.523646 1.774385 1.788424 0.000000 10 O 3.188916 3.982055 2.727930 3.402128 0.000000 11 C 2.572236 4.813203 4.364431 4.157753 2.457439 12 H 3.655447 5.760010 5.073422 4.986655 2.718402 13 H 2.574322 4.830885 4.553588 4.573779 2.803724 14 H 2.548377 5.022302 4.851633 4.233601 3.352567 15 H 2.680436 3.889232 3.083080 2.587800 1.983333 11 12 13 14 15 11 C 0.000000 12 H 1.097455 0.000000 13 H 1.089772 1.776764 0.000000 14 H 1.093787 1.778830 1.788930 0.000000 15 H 2.235267 2.694045 3.100933 2.479487 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 0.607636 -0.608857 -0.587782 2 6 0 -0.952833 -0.421390 0.467048 3 8 0 -0.653667 0.584983 1.200684 4 8 0 0.871907 1.479211 0.069231 5 6 0 -2.141981 -0.318781 -0.483155 6 1 0 -0.818622 -1.418198 0.932836 7 1 0 -3.066347 -0.290163 0.105653 8 1 0 -2.082943 0.606590 -1.062470 9 1 0 -2.200004 -1.175043 -1.165126 10 8 0 0.642252 0.684343 -0.968310 11 6 0 1.669333 -1.113562 0.355189 12 1 0 2.658024 -0.904523 -0.072832 13 1 0 1.596999 -0.618570 1.323358 14 1 0 1.565543 -2.195358 0.478952 15 1 0 0.370474 -1.217496 -1.461011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6662454 2.3185218 2.0796682 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.4135175687 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= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999914 -0.011157 -0.001717 -0.006745 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704694269 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0090 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 0.000982859 -0.000048707 0.000119482 2 6 0.000524887 0.000488548 0.000137130 3 8 -0.000505718 0.000079382 -0.000059301 4 8 -0.001009666 -0.000621605 0.000011834 5 6 0.000029339 -0.000034044 -0.000024064 6 1 0.000084957 -0.000079265 -0.000311685 7 1 0.000092881 -0.000022671 0.000005650 8 1 -0.000068780 0.000033854 -0.000042719 9 1 0.000038649 -0.000032809 0.000032687 10 8 -0.000113807 -0.000473089 0.000009369 11 6 -0.000150934 0.000470697 -0.000285985 12 1 0.000026128 0.000102074 -0.000011277 13 1 0.000061362 0.000041579 0.000231982 14 1 0.000072700 0.000079632 0.000024407 15 1 -0.000064857 0.000016425 0.000162490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009666 RMS 0.000298051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222715 RMS 0.000381152 Search for a saddle point. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03294 0.00148 0.00543 0.02458 0.04003 Eigenvalues --- 0.04585 0.05459 0.05648 0.05839 0.05888 Eigenvalues --- 0.06081 0.06759 0.08360 0.08818 0.09782 Eigenvalues --- 0.14344 0.15986 0.15997 0.16004 0.16009 Eigenvalues --- 0.16018 0.16075 0.18321 0.21647 0.29798 Eigenvalues --- 0.30028 0.32017 0.32564 0.33966 0.34087 Eigenvalues --- 0.34128 0.34415 0.34451 0.34763 0.34827 Eigenvalues --- 0.38710 0.59179 0.63108 0.78170 Eigenvectors required to have negative eigenvalues: R1 D11 D30 D10 D28 1 -0.68523 -0.27651 -0.21333 -0.21085 -0.20415 D29 D19 A19 D21 D20 1 -0.19403 -0.18407 -0.17508 -0.17313 -0.15431 RFO step: Lambda0=4.215813318D-06 Lambda=-3.12289045D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00487582 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57696 -0.00026 0.00000 0.00216 0.00216 3.57913 R2 2.54823 -0.00155 0.00000 -0.00334 -0.00334 2.54489 R3 2.84786 -0.00061 0.00000 -0.00182 -0.00182 2.84604 R4 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R5 2.42041 -0.00051 0.00000 -0.00204 -0.00204 2.41837 R6 2.88299 -0.00010 0.00000 -0.00018 -0.00018 2.88281 R7 2.09461 0.00002 0.00000 0.00029 0.00029 2.09491 R8 2.50775 -0.00078 0.00000 -0.00118 -0.00118 2.50657 R9 2.07179 -0.00000 0.00000 -0.00001 -0.00001 2.07177 R10 2.06612 0.00001 0.00000 0.00011 0.00011 2.06623 R11 2.07150 -0.00005 0.00000 -0.00016 -0.00016 2.07135 R12 2.07389 0.00002 0.00000 0.00009 0.00009 2.07398 R13 2.05937 0.00017 0.00000 0.00044 0.00044 2.05981 R14 2.06696 -0.00011 0.00000 -0.00033 -0.00033 2.06663 A1 1.65433 -0.00037 0.00000 -0.00024 -0.00024 1.65409 A2 1.83928 0.00044 0.00000 0.00044 0.00044 1.83971 A3 1.89887 -0.00013 0.00000 -0.00215 -0.00215 1.89672 A4 2.07107 -0.00034 0.00000 -0.00193 -0.00193 2.06914 A5 1.89111 0.00031 0.00000 0.00150 0.00150 1.89260 A6 2.05708 0.00001 0.00000 0.00166 0.00166 2.05874 A7 1.77670 -0.00003 0.00000 0.00065 0.00065 1.77736 A8 1.87775 0.00023 0.00000 -0.00083 -0.00083 1.87692 A9 1.61610 -0.00027 0.00000 -0.00376 -0.00376 1.61235 A10 2.07826 -0.00009 0.00000 0.00092 0.00092 2.07918 A11 2.02375 0.00003 0.00000 0.00050 0.00050 2.02425 A12 2.00049 0.00011 0.00000 0.00087 0.00086 2.00136 A13 1.90122 -0.00011 0.00000 -0.00091 -0.00091 1.90031 A14 1.92287 0.00010 0.00000 0.00116 0.00117 1.92404 A15 1.95649 -0.00003 0.00000 -0.00051 -0.00051 1.95598 A16 1.88389 0.00001 0.00000 -0.00004 -0.00004 1.88384 A17 1.88587 0.00006 0.00000 0.00040 0.00040 1.88627 A18 1.91170 -0.00003 0.00000 -0.00011 -0.00011 1.91159 A19 1.93718 -0.00222 0.00000 -0.00360 -0.00360 1.93358 A20 1.90377 -0.00008 0.00000 -0.00073 -0.00073 1.90303 A21 1.93587 -0.00021 0.00000 -0.00100 -0.00100 1.93487 A22 1.91259 0.00003 0.00000 0.00034 0.00034 1.91293 A23 1.89629 0.00014 0.00000 0.00039 0.00039 1.89668 A24 1.89442 0.00007 0.00000 0.00090 0.00090 1.89532 A25 1.92028 0.00006 0.00000 0.00013 0.00013 1.92041 D1 -0.88872 0.00023 0.00000 0.00386 0.00386 -0.88486 D2 1.30943 0.00022 0.00000 0.00487 0.00487 1.31430 D3 -2.93413 0.00028 0.00000 0.00420 0.00421 -2.92992 D4 1.23158 -0.00015 0.00000 0.00182 0.00182 1.23340 D5 -2.85346 -0.00016 0.00000 0.00283 0.00283 -2.85063 D6 -0.81383 -0.00010 0.00000 0.00217 0.00217 -0.81166 D7 -2.83021 0.00007 0.00000 0.00282 0.00282 -2.82739 D8 -0.63207 0.00006 0.00000 0.00383 0.00383 -0.62824 D9 1.40756 0.00012 0.00000 0.00316 0.00317 1.41073 D10 1.14741 0.00005 0.00000 0.00100 0.00100 1.14841 D11 -0.78004 -0.00014 0.00000 0.00120 0.00120 -0.77884 D12 3.09555 -0.00016 0.00000 -0.00108 -0.00108 3.09447 D13 -2.78682 0.00021 0.00000 0.00489 0.00489 -2.78194 D14 -0.69887 0.00020 0.00000 0.00429 0.00429 -0.69458 D15 1.42470 0.00016 0.00000 0.00403 0.00403 1.42873 D16 -0.96436 -0.00010 0.00000 0.00406 0.00405 -0.96030 D17 1.12360 -0.00011 0.00000 0.00346 0.00346 1.12706 D18 -3.03602 -0.00016 0.00000 0.00320 0.00320 -3.03282 D19 1.37467 0.00002 0.00000 0.00627 0.00627 1.38094 D20 -2.82056 0.00001 0.00000 0.00568 0.00568 -2.81488 D21 -0.69699 -0.00003 0.00000 0.00542 0.00542 -0.69157 D22 3.06327 -0.00005 0.00000 0.00649 0.00649 3.06976 D23 -1.15653 -0.00004 0.00000 0.00657 0.00657 -1.14996 D24 0.97711 -0.00003 0.00000 0.00691 0.00691 0.98402 D25 -1.21384 0.00003 0.00000 0.00726 0.00726 -1.20658 D26 0.84954 0.00003 0.00000 0.00734 0.00734 0.85688 D27 2.98318 0.00004 0.00000 0.00768 0.00768 2.99087 D28 1.29365 0.00010 0.00000 0.01099 0.01099 1.30463 D29 -2.92616 0.00011 0.00000 0.01107 0.01107 -2.91509 D30 -0.79251 0.00012 0.00000 0.01141 0.01141 -0.78110 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.019797 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-1.352073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011922 0.008385 0.000688 2 6 0 0.004981 0.007268 1.894667 3 8 0 1.256182 0.037496 2.161742 4 8 0 2.041812 0.775449 0.363964 5 6 0 -0.880030 1.162661 2.351848 6 1 0 -0.476967 -0.990109 1.938362 7 1 0 -0.959246 1.137810 3.445034 8 1 0 -0.430763 2.118361 2.068436 9 1 0 -1.891967 1.095882 1.935939 10 8 0 0.836925 1.067262 -0.107711 11 6 0 0.527112 -1.349388 -0.398368 12 1 0 0.903228 -1.301035 -1.428278 13 1 0 1.340451 -1.663553 0.255767 14 1 0 -0.288055 -2.077342 -0.358643 15 1 0 -0.976779 0.303949 -0.351929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893992 0.000000 3 O 2.493830 1.279745 0.000000 4 O 2.200184 2.661171 2.096138 0.000000 5 C 2.766927 1.525515 2.421888 3.555106 0.000000 6 H 2.233961 1.108577 2.027234 3.455455 2.228868 7 H 3.752638 2.147441 2.786692 4.316324 1.096334 8 H 2.987231 2.162588 2.680390 3.289721 1.093401 9 H 2.924490 2.187510 3.328966 4.248341 1.096110 10 O 1.346700 2.413552 2.527175 1.326419 3.001078 11 C 1.506059 2.714985 3.001526 2.718528 3.981725 12 H 2.133295 3.682453 3.847660 2.969898 4.851717 13 H 2.150681 2.694645 2.556053 2.540146 4.160718 14 H 2.137607 3.083646 3.634495 3.753513 4.265539 15 H 1.090517 2.469628 3.372782 3.137947 2.838513 6 7 8 9 10 6 H 0.000000 7 H 2.651546 0.000000 8 H 3.111534 1.770818 0.000000 9 H 2.520633 1.774569 1.788333 0.000000 10 O 3.185200 3.981609 2.729003 3.409425 0.000000 11 C 2.568572 4.813228 4.362102 4.156956 2.453704 12 H 3.651831 5.758988 5.069399 4.987613 2.712402 13 H 2.566643 4.827801 4.552564 4.570119 2.800536 14 H 2.548332 5.025502 4.849227 4.231666 3.349192 15 H 2.677654 3.887488 3.073823 2.588256 1.982880 11 12 13 14 15 11 C 0.000000 12 H 1.097503 0.000000 13 H 1.090006 1.777242 0.000000 14 H 1.093615 1.779305 1.789065 0.000000 15 H 2.235479 2.696094 3.099986 2.478898 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 0.606617 -0.613148 -0.583592 2 6 0 -0.954235 -0.414090 0.470600 3 8 0 -0.655350 0.598787 1.193439 4 8 0 0.877087 1.472892 0.061461 5 6 0 -2.143080 -0.322427 -0.480947 6 1 0 -0.816496 -1.406665 0.944695 7 1 0 -3.066681 -0.280721 0.108265 8 1 0 -2.081639 0.592841 -1.075957 9 1 0 -2.204293 -1.189815 -1.148291 10 8 0 0.644154 0.675577 -0.972666 11 6 0 1.667634 -1.110684 0.362407 12 1 0 2.656052 -0.901811 -0.066446 13 1 0 1.593026 -0.609613 1.327537 14 1 0 1.565392 -2.191691 0.492659 15 1 0 0.365893 -1.228482 -1.451142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6779780 2.3177904 2.0805142 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.5959295642 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= 121 RedAO= T EigKep= 3.53D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.004099 0.000172 0.000682 Ang= 0.48 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) = -382.704706993 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0089 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 -0.000238135 -0.000204943 -0.000022957 2 6 -0.000418791 0.000092199 -0.000063329 3 8 0.000288674 -0.000017095 0.000027628 4 8 0.000302345 0.000145047 0.000037558 5 6 0.000037833 -0.000048644 0.000051617 6 1 -0.000021607 0.000017171 0.000004724 7 1 0.000029653 0.000032209 -0.000000509 8 1 -0.000023832 -0.000004315 -0.000035969 9 1 -0.000011916 -0.000015943 0.000025549 10 8 0.000116727 0.000076079 -0.000018872 11 6 -0.000023687 -0.000003878 -0.000098279 12 1 0.000045911 0.000027748 0.000032717 13 1 -0.000036285 -0.000036200 0.000017008 14 1 0.000014602 -0.000021433 -0.000024630 15 1 -0.000061490 -0.000038001 0.000067744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418791 RMS 0.000110095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549907 RMS 0.000102486 Search for a saddle point. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03410 -0.00094 0.00360 0.02317 0.03998 Eigenvalues --- 0.04562 0.05460 0.05625 0.05840 0.05889 Eigenvalues --- 0.06079 0.06738 0.08329 0.08825 0.09878 Eigenvalues --- 0.14308 0.15983 0.15995 0.16004 0.16009 Eigenvalues --- 0.16036 0.16074 0.18323 0.21620 0.29834 Eigenvalues --- 0.30019 0.32114 0.32566 0.33968 0.34087 Eigenvalues --- 0.34128 0.34416 0.34452 0.34765 0.34827 Eigenvalues --- 0.39690 0.59385 0.63744 0.78242 Eigenvectors required to have negative eigenvalues: R1 D11 D30 D28 D29 1 -0.66950 -0.26758 -0.23725 -0.22870 -0.21939 D10 D19 A19 D21 D20 1 -0.21078 -0.19260 -0.18549 -0.17815 -0.16080 RFO step: Lambda0=2.858758832D-07 Lambda=-9.43251568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11220032 RMS(Int)= 0.01105964 Iteration 2 RMS(Cart)= 0.01208420 RMS(Int)= 0.00015956 Iteration 3 RMS(Cart)= 0.00015688 RMS(Int)= 0.00005997 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57913 0.00001 0.00000 -0.04579 -0.04579 3.53334 R2 2.54489 0.00043 0.00000 0.01024 0.01024 2.55513 R3 2.84604 0.00005 0.00000 0.01004 0.01004 2.85608 R4 2.06078 0.00002 0.00000 0.00103 0.00103 2.06181 R5 2.41837 0.00029 0.00000 0.01241 0.01241 2.43077 R6 2.88281 -0.00003 0.00000 0.00377 0.00377 2.88658 R7 2.09491 -0.00001 0.00000 -0.00204 -0.00204 2.09287 R8 2.50657 0.00026 0.00000 0.00254 0.00254 2.50911 R9 2.07177 -0.00000 0.00000 -0.00096 -0.00096 2.07081 R10 2.06623 -0.00000 0.00000 0.00091 0.00091 2.06714 R11 2.07135 0.00000 0.00000 0.00039 0.00039 2.07174 R12 2.07398 -0.00001 0.00000 -0.00068 -0.00068 2.07330 R13 2.05981 -0.00001 0.00000 -0.00007 -0.00007 2.05975 R14 2.06663 0.00000 0.00000 0.00032 0.00032 2.06695 A1 1.65409 -0.00004 0.00000 0.01013 0.01008 1.66417 A2 1.83971 0.00013 0.00000 0.00589 0.00584 1.84555 A3 1.89672 -0.00007 0.00000 -0.00277 -0.00274 1.89397 A4 2.06914 -0.00003 0.00000 0.00434 0.00426 2.07340 A5 1.89260 0.00003 0.00000 -0.01500 -0.01499 1.87761 A6 2.05874 -0.00002 0.00000 0.00060 0.00060 2.05933 A7 1.77736 -0.00011 0.00000 0.01073 0.01071 1.78807 A8 1.87692 0.00012 0.00000 -0.01384 -0.01378 1.86314 A9 1.61235 0.00001 0.00000 0.03233 0.03231 1.64466 A10 2.07918 0.00001 0.00000 0.00080 0.00078 2.07997 A11 2.02425 0.00001 0.00000 -0.01330 -0.01367 2.01058 A12 2.00136 -0.00003 0.00000 -0.00513 -0.00508 1.99628 A13 1.90031 0.00001 0.00000 0.00634 0.00634 1.90664 A14 1.92404 -0.00000 0.00000 0.00742 0.00741 1.93145 A15 1.95598 0.00000 0.00000 -0.00954 -0.00952 1.94646 A16 1.88384 -0.00001 0.00000 -0.00468 -0.00472 1.87913 A17 1.88627 -0.00000 0.00000 0.00439 0.00441 1.89068 A18 1.91159 -0.00000 0.00000 -0.00380 -0.00379 1.90780 A19 1.93358 0.00055 0.00000 0.02179 0.02179 1.95537 A20 1.90303 -0.00003 0.00000 0.00110 0.00109 1.90413 A21 1.93487 0.00002 0.00000 0.00301 0.00300 1.93787 A22 1.91293 0.00005 0.00000 0.00880 0.00878 1.92171 A23 1.89668 -0.00000 0.00000 -0.00351 -0.00351 1.89317 A24 1.89532 0.00000 0.00000 -0.00196 -0.00198 1.89334 A25 1.92041 -0.00004 0.00000 -0.00759 -0.00760 1.91282 D1 -0.88486 -0.00001 0.00000 0.10955 0.10963 -0.77523 D2 1.31430 0.00000 0.00000 0.10954 0.10954 1.42384 D3 -2.92992 -0.00000 0.00000 0.11333 0.11318 -2.81674 D4 1.23340 -0.00002 0.00000 0.11954 0.11967 1.35307 D5 -2.85063 -0.00001 0.00000 0.11953 0.11958 -2.73105 D6 -0.81166 -0.00001 0.00000 0.12332 0.12322 -0.68844 D7 -2.82739 -0.00001 0.00000 0.12234 0.12244 -2.70495 D8 -0.62824 -0.00000 0.00000 0.12233 0.12235 -0.50589 D9 1.41073 -0.00000 0.00000 0.12612 0.12600 1.53672 D10 1.14841 0.00007 0.00000 -0.05078 -0.05074 1.09767 D11 -0.77884 -0.00004 0.00000 -0.06516 -0.06516 -0.84400 D12 3.09447 -0.00001 0.00000 -0.05312 -0.05316 3.04132 D13 -2.78194 0.00003 0.00000 -0.04209 -0.04209 -2.82403 D14 -0.69458 0.00001 0.00000 -0.04388 -0.04389 -0.73846 D15 1.42873 0.00001 0.00000 -0.04555 -0.04556 1.38317 D16 -0.96030 0.00005 0.00000 -0.02423 -0.02421 -0.98452 D17 1.12706 0.00003 0.00000 -0.02601 -0.02601 1.10105 D18 -3.03282 0.00003 0.00000 -0.02769 -0.02768 -3.06050 D19 1.38094 0.00004 0.00000 -0.04353 -0.04353 1.33741 D20 -2.81488 0.00002 0.00000 -0.04532 -0.04533 -2.86021 D21 -0.69157 0.00002 0.00000 -0.04699 -0.04700 -0.73857 D22 3.06976 0.00006 0.00000 0.22086 0.22084 -2.99258 D23 -1.14996 0.00006 0.00000 0.22333 0.22334 -0.92662 D24 0.98402 0.00006 0.00000 0.21714 0.21714 1.20116 D25 -1.20658 0.00001 0.00000 0.22472 0.22469 -0.98189 D26 0.85688 0.00002 0.00000 0.22719 0.22719 1.08407 D27 2.99087 0.00001 0.00000 0.22100 0.22099 -3.07133 D28 1.30463 0.00000 0.00000 0.19233 0.19233 1.49697 D29 -2.91509 0.00000 0.00000 0.19480 0.19483 -2.72025 D30 -0.78110 -0.00000 0.00000 0.18861 0.18863 -0.59247 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.389489 0.001800 NO RMS Displacement 0.116761 0.001200 NO Predicted change in Energy=-3.160998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062646 0.047249 0.017745 2 6 0 0.027096 0.014648 1.886883 3 8 0 1.274600 0.097094 2.189423 4 8 0 2.131740 0.729811 0.454996 5 6 0 -0.921338 1.127580 2.328632 6 1 0 -0.405325 -1.003417 1.942655 7 1 0 -0.857057 1.246402 3.416099 8 1 0 -0.636872 2.080586 1.873176 9 1 0 -1.960967 0.897185 2.067867 10 8 0 0.958299 1.056040 -0.073741 11 6 0 0.483012 -1.340455 -0.408658 12 1 0 0.835467 -1.305583 -1.447064 13 1 0 1.292522 -1.713959 0.218417 14 1 0 -0.368649 -2.024625 -0.354379 15 1 0 -0.896368 0.424540 -0.340532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.869761 0.000000 3 O 2.487469 1.286310 0.000000 4 O 2.222213 2.644104 2.035500 0.000000 5 C 2.734143 1.527510 2.429696 3.604167 0.000000 6 H 2.242360 1.107499 2.023405 3.413782 2.226297 7 H 3.719225 2.153473 2.714701 4.238857 1.095827 8 H 2.840142 2.170056 2.772720 3.391319 1.093883 9 H 3.003398 2.182664 3.335238 4.402229 1.096316 10 O 1.352118 2.407423 2.478213 1.327762 3.051155 11 C 1.511373 2.704380 3.072977 2.783918 3.944128 12 H 2.138474 3.675823 3.922293 3.072618 4.823123 13 H 2.157480 2.715357 2.676771 2.594661 4.174749 14 H 2.148757 3.055897 3.697687 3.807092 4.176172 15 H 1.091063 2.445849 3.349775 3.145710 2.760312 6 7 8 9 10 6 H 0.000000 7 H 2.727046 0.000000 8 H 3.093463 1.767755 0.000000 9 H 2.459265 1.777160 1.786497 0.000000 10 O 3.188525 3.938368 2.717490 3.624063 0.000000 11 C 2.536023 4.807949 4.261974 4.136815 2.466020 12 H 3.622301 5.746965 4.965673 5.002695 2.734660 13 H 2.522014 4.858971 4.567204 4.563302 2.805344 14 H 2.514076 5.015443 4.678322 4.115790 3.366013 15 H 2.737358 3.845683 2.776747 2.675285 1.977311 11 12 13 14 15 11 C 0.000000 12 H 1.097145 0.000000 13 H 1.089970 1.774682 0.000000 14 H 1.093783 1.777885 1.784404 0.000000 15 H 2.241102 2.686446 3.110762 2.505412 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 0.583077 -0.645598 -0.539079 2 6 0 -0.944641 -0.345261 0.496237 3 8 0 -0.664571 0.761292 1.089275 4 8 0 0.899008 1.485498 0.005760 5 6 0 -2.138607 -0.398809 -0.455007 6 1 0 -0.807930 -1.256921 1.110029 7 1 0 -3.040286 -0.078008 0.078752 8 1 0 -1.991557 0.282839 -1.297808 9 1 0 -2.305362 -1.413751 -0.834472 10 8 0 0.685774 0.626951 -0.984383 11 6 0 1.629995 -1.169063 0.417057 12 1 0 2.621126 -1.058743 -0.040344 13 1 0 1.617958 -0.611750 1.353695 14 1 0 1.457613 -2.230081 0.619262 15 1 0 0.307808 -1.271131 -1.389581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6165485 2.3663146 2.0427827 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.4274313554 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= 121 RedAO= T EigKep= 3.43D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999209 0.038744 0.002640 0.008537 Ang= 4.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704102394 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0090 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 0.003026653 -0.003507350 0.006595391 2 6 -0.003471356 -0.000391432 -0.006528682 3 8 0.004810687 -0.000193423 0.002575049 4 8 -0.006303075 -0.004593100 0.001668453 5 6 0.001045226 0.001095337 0.001203642 6 1 -0.000131373 0.000060662 0.000794529 7 1 -0.000255588 -0.000423962 -0.000087238 8 1 0.000114407 0.000458170 0.000245424 9 1 0.000253298 0.000096301 -0.000468384 10 8 -0.000197497 0.005726819 -0.004122847 11 6 0.000850354 0.001869936 -0.001353998 12 1 -0.000173311 -0.000172085 -0.000320351 13 1 0.000389608 0.000494676 0.000605854 14 1 -0.000283070 0.000781849 0.000174545 15 1 0.000325039 -0.001302398 -0.000981390 ------------------------------------------------------------------- Cartesian Forces: Max 0.006595391 RMS 0.002488773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017047955 RMS 0.002366362 Search for a saddle point. Step number 17 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03581 0.00121 0.00412 0.02310 0.03997 Eigenvalues --- 0.04561 0.05460 0.05629 0.05840 0.05889 Eigenvalues --- 0.06079 0.06744 0.08341 0.08822 0.09888 Eigenvalues --- 0.14314 0.15983 0.15994 0.16003 0.16009 Eigenvalues --- 0.16044 0.16073 0.18332 0.21606 0.29849 Eigenvalues --- 0.30117 0.32142 0.32573 0.33968 0.34087 Eigenvalues --- 0.34128 0.34416 0.34452 0.34765 0.34828 Eigenvalues --- 0.39786 0.59395 0.63807 0.78221 Eigenvectors required to have negative eigenvalues: R1 D11 D10 D19 D21 1 -0.67315 -0.27320 -0.21518 -0.21357 -0.19968 A19 D20 D30 D28 A9 1 -0.18573 -0.18163 -0.16152 -0.15204 0.14567 RFO step: Lambda0=1.098517548D-03 Lambda=-1.89713499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07364126 RMS(Int)= 0.00271255 Iteration 2 RMS(Cart)= 0.00317027 RMS(Int)= 0.00006216 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00006191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53334 -0.00232 0.00000 0.06105 0.06105 3.59438 R2 2.55513 -0.00329 0.00000 -0.01271 -0.01271 2.54243 R3 2.85608 -0.00226 0.00000 -0.01086 -0.01086 2.84522 R4 2.06181 -0.00041 0.00000 -0.00109 -0.00109 2.06072 R5 2.43077 0.00526 0.00000 -0.01361 -0.01361 2.41716 R6 2.88658 0.00043 0.00000 -0.00273 -0.00273 2.88384 R7 2.09287 0.00004 0.00000 0.00224 0.00224 2.09511 R8 2.50911 -0.00378 0.00000 -0.00305 -0.00305 2.50605 R9 2.07081 -0.00015 0.00000 0.00024 0.00024 2.07106 R10 2.06714 0.00033 0.00000 -0.00011 -0.00011 2.06703 R11 2.07174 -0.00015 0.00000 -0.00043 -0.00043 2.07131 R12 2.07330 0.00024 0.00000 0.00080 0.00080 2.07410 R13 2.05975 0.00047 0.00000 0.00024 0.00024 2.05998 R14 2.06695 -0.00026 0.00000 -0.00048 -0.00048 2.06647 A1 1.66417 -0.00142 0.00000 -0.01054 -0.01056 1.65361 A2 1.84555 0.00075 0.00000 -0.00658 -0.00660 1.83895 A3 1.89397 0.00112 0.00000 -0.00026 -0.00023 1.89374 A4 2.07340 -0.00025 0.00000 -0.00083 -0.00092 2.07247 A5 1.87761 0.00064 0.00000 0.01267 0.01265 1.89026 A6 2.05933 -0.00077 0.00000 0.00147 0.00143 2.06076 A7 1.78807 0.00123 0.00000 -0.00967 -0.00967 1.77839 A8 1.86314 0.00041 0.00000 0.00725 0.00730 1.87045 A9 1.64466 -0.00032 0.00000 -0.03387 -0.03386 1.61079 A10 2.07997 -0.00125 0.00000 0.00048 0.00040 2.08037 A11 2.01058 -0.00007 0.00000 0.01492 0.01451 2.02509 A12 1.99628 0.00050 0.00000 0.00750 0.00741 2.00369 A13 1.90664 -0.00019 0.00000 -0.00688 -0.00688 1.89976 A14 1.93145 0.00043 0.00000 -0.00103 -0.00104 1.93041 A15 1.94646 -0.00032 0.00000 0.00439 0.00439 1.95085 A16 1.87913 -0.00002 0.00000 0.00257 0.00256 1.88168 A17 1.89068 0.00018 0.00000 -0.00137 -0.00136 1.88932 A18 1.90780 -0.00007 0.00000 0.00224 0.00224 1.91003 A19 1.95537 -0.01705 0.00000 -0.01927 -0.01927 1.93610 A20 1.90413 0.00056 0.00000 -0.00117 -0.00117 1.90295 A21 1.93787 -0.00087 0.00000 -0.00391 -0.00392 1.93395 A22 1.92171 -0.00109 0.00000 -0.00766 -0.00768 1.91403 A23 1.89317 0.00035 0.00000 0.00410 0.00410 1.89727 A24 1.89334 0.00022 0.00000 0.00215 0.00213 1.89548 A25 1.91282 0.00088 0.00000 0.00678 0.00676 1.91958 D1 -0.77523 -0.00014 0.00000 -0.08995 -0.08987 -0.86510 D2 1.42384 -0.00072 0.00000 -0.09098 -0.09101 1.33283 D3 -2.81674 -0.00021 0.00000 -0.09395 -0.09406 -2.91080 D4 1.35307 -0.00075 0.00000 -0.09684 -0.09672 1.25634 D5 -2.73105 -0.00133 0.00000 -0.09787 -0.09786 -2.82891 D6 -0.68844 -0.00082 0.00000 -0.10084 -0.10091 -0.78935 D7 -2.70495 -0.00051 0.00000 -0.09941 -0.09932 -2.80427 D8 -0.50589 -0.00110 0.00000 -0.10044 -0.10045 -0.60633 D9 1.53672 -0.00059 0.00000 -0.10341 -0.10350 1.43322 D10 1.09767 -0.00168 0.00000 0.04505 0.04508 1.14275 D11 -0.84400 -0.00160 0.00000 0.05970 0.05972 -0.78428 D12 3.04132 -0.00087 0.00000 0.04364 0.04359 3.08491 D13 -2.82403 0.00081 0.00000 0.01892 0.01892 -2.80511 D14 -0.73846 0.00106 0.00000 0.02084 0.02083 -0.71763 D15 1.38317 0.00085 0.00000 0.02160 0.02160 1.40477 D16 -0.98452 -0.00055 0.00000 0.00138 0.00139 -0.98313 D17 1.10105 -0.00030 0.00000 0.00330 0.00330 1.10435 D18 -3.06050 -0.00051 0.00000 0.00406 0.00406 -3.05644 D19 1.33741 -0.00075 0.00000 0.02354 0.02354 1.36095 D20 -2.86021 -0.00050 0.00000 0.02545 0.02545 -2.83476 D21 -0.73857 -0.00071 0.00000 0.02621 0.02621 -0.71236 D22 -2.99258 -0.00072 0.00000 -0.09764 -0.09765 -3.09024 D23 -0.92662 -0.00061 0.00000 -0.09936 -0.09937 -1.02599 D24 1.20116 -0.00062 0.00000 -0.09419 -0.09420 1.10696 D25 -0.98189 0.00043 0.00000 -0.10433 -0.10437 -1.08626 D26 1.08407 0.00055 0.00000 -0.10605 -0.10608 0.97799 D27 -3.07133 0.00054 0.00000 -0.10089 -0.10091 3.11094 D28 1.49697 -0.00077 0.00000 -0.06488 -0.06484 1.43213 D29 -2.72025 -0.00065 0.00000 -0.06660 -0.06655 -2.78681 D30 -0.59247 -0.00066 0.00000 -0.06143 -0.06139 -0.65386 Item Value Threshold Converged? Maximum Force 0.017048 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.239955 0.001800 NO RMS Displacement 0.073561 0.001200 NO Predicted change in Energy=-5.210857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030012 0.021054 -0.001565 2 6 0 0.001281 0.002252 1.900191 3 8 0 1.248359 0.032630 2.183010 4 8 0 2.066636 0.752948 0.398406 5 6 0 -0.892048 1.155389 2.348642 6 1 0 -0.479580 -0.996353 1.927393 7 1 0 -0.886091 1.202767 3.443557 8 1 0 -0.509893 2.107943 1.970420 9 1 0 -1.927836 1.020238 2.016547 10 8 0 0.873823 1.065219 -0.089804 11 6 0 0.521458 -1.343250 -0.406610 12 1 0 0.888603 -1.299162 -1.440011 13 1 0 1.336129 -1.669171 0.240227 14 1 0 -0.302836 -2.060282 -0.359550 15 1 0 -0.949212 0.340874 -0.359334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.902065 0.000000 3 O 2.501374 1.279107 0.000000 4 O 2.200792 2.661690 2.091230 0.000000 5 C 2.767739 1.526064 2.422677 3.566397 0.000000 6 H 2.239571 1.108683 2.027294 3.446893 2.231048 7 H 3.755602 2.147241 2.741181 4.265428 1.095956 8 H 2.921528 2.167987 2.728290 3.308435 1.093825 9 H 2.984009 2.184337 3.330360 4.318059 1.096088 10 O 1.345394 2.418948 2.524321 1.326147 3.012050 11 C 1.505624 2.720715 3.021186 2.725743 3.979021 12 H 2.132903 3.692961 3.876773 2.996447 4.852775 13 H 2.149713 2.707574 2.584229 2.534823 4.169931 14 H 2.137966 3.074566 3.640205 3.755417 4.245234 15 H 1.090487 2.474581 3.374588 3.136768 2.828397 6 7 8 9 10 6 H 0.000000 7 H 2.701876 0.000000 8 H 3.104742 1.769463 0.000000 9 H 2.484358 1.776205 1.787678 0.000000 10 O 3.186042 3.949791 2.691926 3.505429 0.000000 11 C 2.563198 4.825679 4.315633 4.178135 2.454638 12 H 3.647331 5.767011 5.019482 5.025907 2.722788 13 H 2.568271 4.842274 4.546203 4.587124 2.792765 14 H 2.528496 5.044927 4.779721 4.216167 3.350529 15 H 2.690325 3.899848 2.956905 2.657828 1.980095 11 12 13 14 15 11 C 0.000000 12 H 1.097568 0.000000 13 H 1.090097 1.777747 0.000000 14 H 1.093531 1.779389 1.788548 0.000000 15 H 2.236376 2.689823 3.102022 2.486635 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 0.609304 -0.620858 -0.573652 2 6 0 -0.958395 -0.399214 0.480411 3 8 0 -0.665825 0.635066 1.173795 4 8 0 0.882558 1.473302 0.045471 5 6 0 -2.142645 -0.340776 -0.480321 6 1 0 -0.813715 -1.377645 0.981330 7 1 0 -3.057343 -0.160261 0.095754 8 1 0 -2.024154 0.485185 -1.187570 9 1 0 -2.264650 -1.279478 -1.032916 10 8 0 0.653797 0.661574 -0.977970 11 6 0 1.664118 -1.116531 0.379543 12 1 0 2.654487 -0.940803 -0.059710 13 1 0 1.605055 -0.588269 1.331259 14 1 0 1.539390 -2.190990 0.540135 15 1 0 0.362404 -1.243001 -1.434548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6687834 2.3172919 2.0700876 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.3723192053 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= 121 RedAO= T EigKep= 3.52D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.027701 -0.001161 -0.006895 Ang= -3.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704604205 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0089 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 -0.000772662 -0.000075386 0.000198119 2 6 -0.000600040 -0.000051401 -0.000258872 3 8 0.000368226 -0.000108930 -0.000324604 4 8 0.000770555 0.000191827 -0.000080801 5 6 0.000106211 -0.000020181 0.000030757 6 1 0.000002744 0.000209193 0.000326031 7 1 -0.000191722 -0.000123359 0.000013743 8 1 0.000148704 -0.000070223 0.000215601 9 1 0.000011496 0.000161390 -0.000213308 10 8 0.000061171 0.000198906 0.000062450 11 6 0.000338420 0.000080284 0.000156052 12 1 0.000052032 -0.000020975 0.000016614 13 1 -0.000062409 -0.000065516 -0.000013451 14 1 -0.000031385 0.000045020 -0.000092903 15 1 -0.000201341 -0.000350649 -0.000035429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772662 RMS 0.000245055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117061 RMS 0.000221689 Search for a saddle point. Step number 18 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03623 0.00124 0.00494 0.02040 0.03993 Eigenvalues --- 0.04547 0.05458 0.05621 0.05841 0.05889 Eigenvalues --- 0.06076 0.06717 0.08327 0.08834 0.09901 Eigenvalues --- 0.14328 0.15983 0.15995 0.16004 0.16009 Eigenvalues --- 0.16058 0.16078 0.18332 0.21611 0.29844 Eigenvalues --- 0.30064 0.32180 0.32578 0.33969 0.34087 Eigenvalues --- 0.34128 0.34417 0.34453 0.34765 0.34827 Eigenvalues --- 0.39995 0.59408 0.63887 0.78025 Eigenvectors required to have negative eigenvalues: R1 D11 D10 D19 A19 1 -0.68537 -0.29017 -0.22591 -0.19053 -0.18456 D21 D20 D30 D28 A9 1 -0.17905 -0.16204 -0.15665 -0.14723 0.14641 RFO step: Lambda0=1.374945161D-06 Lambda=-2.12496275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04423691 RMS(Int)= 0.00188509 Iteration 2 RMS(Cart)= 0.00196243 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59438 -0.00021 0.00000 -0.02774 -0.02774 3.56664 R2 2.54243 0.00083 0.00000 0.00533 0.00533 2.54775 R3 2.84522 0.00004 0.00000 0.00178 0.00178 2.84700 R4 2.06072 0.00009 0.00000 0.00041 0.00041 2.06113 R5 2.41716 0.00028 0.00000 0.00405 0.00405 2.42121 R6 2.88384 -0.00007 0.00000 -0.00115 -0.00115 2.88270 R7 2.09511 -0.00018 0.00000 -0.00095 -0.00095 2.09415 R8 2.50605 0.00062 0.00000 0.00134 0.00134 2.50739 R9 2.07106 0.00001 0.00000 0.00068 0.00068 2.07173 R10 2.06703 -0.00008 0.00000 -0.00097 -0.00097 2.06606 R11 2.07131 0.00003 0.00000 0.00016 0.00016 2.07147 R12 2.07410 0.00000 0.00000 -0.00022 -0.00022 2.07389 R13 2.05998 -0.00004 0.00000 -0.00008 -0.00008 2.05990 R14 2.06647 -0.00001 0.00000 0.00008 0.00008 2.06655 A1 1.65361 0.00022 0.00000 0.00372 0.00372 1.65734 A2 1.83895 -0.00009 0.00000 0.00162 0.00163 1.84058 A3 1.89374 -0.00003 0.00000 0.00313 0.00313 1.89687 A4 2.07247 -0.00019 0.00000 -0.00594 -0.00595 2.06652 A5 1.89026 0.00008 0.00000 0.00198 0.00195 1.89221 A6 2.06076 0.00004 0.00000 -0.00216 -0.00218 2.05859 A7 1.77839 -0.00027 0.00000 -0.00033 -0.00033 1.77807 A8 1.87045 0.00020 0.00000 0.00695 0.00695 1.87739 A9 1.61079 0.00004 0.00000 0.00679 0.00680 1.61759 A10 2.08037 0.00010 0.00000 -0.00128 -0.00130 2.07907 A11 2.02509 -0.00002 0.00000 -0.00380 -0.00382 2.02127 A12 2.00369 -0.00007 0.00000 -0.00316 -0.00322 2.00048 A13 1.89976 0.00004 0.00000 0.00141 0.00140 1.90117 A14 1.93041 -0.00010 0.00000 -0.00667 -0.00667 1.92374 A15 1.95085 0.00008 0.00000 0.00498 0.00498 1.95583 A16 1.88168 0.00001 0.00000 0.00178 0.00178 1.88347 A17 1.88932 -0.00003 0.00000 -0.00269 -0.00270 1.88662 A18 1.91003 0.00000 0.00000 0.00118 0.00119 1.91122 A19 1.93610 0.00112 0.00000 0.00024 0.00024 1.93634 A20 1.90295 0.00004 0.00000 0.00039 0.00039 1.90334 A21 1.93395 0.00010 0.00000 0.00203 0.00203 1.93598 A22 1.91403 -0.00006 0.00000 -0.00100 -0.00100 1.91303 A23 1.89727 -0.00005 0.00000 -0.00154 -0.00154 1.89573 A24 1.89548 -0.00002 0.00000 -0.00019 -0.00019 1.89529 A25 1.91958 -0.00001 0.00000 0.00027 0.00027 1.91985 D1 -0.86510 -0.00007 0.00000 -0.00797 -0.00797 -0.87308 D2 1.33283 0.00000 0.00000 -0.00626 -0.00627 1.32656 D3 -2.91080 -0.00002 0.00000 -0.00575 -0.00573 -2.91653 D4 1.25634 -0.00021 0.00000 -0.01251 -0.01252 1.24383 D5 -2.82891 -0.00014 0.00000 -0.01080 -0.01081 -2.83972 D6 -0.78935 -0.00016 0.00000 -0.01029 -0.01027 -0.79962 D7 -2.80427 -0.00024 0.00000 -0.01224 -0.01224 -2.81651 D8 -0.60633 -0.00017 0.00000 -0.01053 -0.01054 -0.61687 D9 1.43322 -0.00019 0.00000 -0.01001 -0.01000 1.42322 D10 1.14275 0.00015 0.00000 0.00035 0.00034 1.14309 D11 -0.78428 0.00018 0.00000 -0.00211 -0.00211 -0.78639 D12 3.08491 0.00023 0.00000 0.00559 0.00560 3.09051 D13 -2.80511 -0.00005 0.00000 0.03038 0.03038 -2.77472 D14 -0.71763 -0.00002 0.00000 0.02998 0.02998 -0.68765 D15 1.40477 -0.00001 0.00000 0.03097 0.03097 1.43574 D16 -0.98313 0.00008 0.00000 0.03342 0.03341 -0.94972 D17 1.10435 0.00011 0.00000 0.03301 0.03301 1.13736 D18 -3.05644 0.00012 0.00000 0.03401 0.03400 -3.02244 D19 1.36095 0.00004 0.00000 0.02641 0.02642 1.38737 D20 -2.83476 0.00006 0.00000 0.02601 0.02602 -2.80875 D21 -0.71236 0.00008 0.00000 0.02700 0.02701 -0.68535 D22 -3.09024 -0.00005 0.00000 -0.11243 -0.11244 3.08051 D23 -1.02599 -0.00007 0.00000 -0.11334 -0.11334 -1.13933 D24 1.10696 -0.00009 0.00000 -0.11309 -0.11310 0.99387 D25 -1.08626 -0.00019 0.00000 -0.10835 -0.10836 -1.19462 D26 0.97799 -0.00021 0.00000 -0.10926 -0.10926 0.86872 D27 3.11094 -0.00023 0.00000 -0.10901 -0.10902 3.00192 D28 1.43213 -0.00018 0.00000 -0.12280 -0.12279 1.30934 D29 -2.78681 -0.00020 0.00000 -0.12370 -0.12369 -2.91050 D30 -0.65386 -0.00022 0.00000 -0.12346 -0.12345 -0.77731 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.165457 0.001800 NO RMS Displacement 0.044220 0.001200 NO Predicted change in Energy=-1.193394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014248 0.011570 0.004021 2 6 0 0.007853 0.009168 1.891395 3 8 0 1.260226 0.045990 2.159354 4 8 0 2.050486 0.772831 0.366437 5 6 0 -0.883631 1.158831 2.350251 6 1 0 -0.466832 -0.991001 1.940350 7 1 0 -0.953708 1.139777 3.444157 8 1 0 -0.445287 2.116828 2.057976 9 1 0 -1.898239 1.081035 1.942680 10 8 0 0.846697 1.066122 -0.108347 11 6 0 0.522530 -1.348635 -0.397523 12 1 0 0.905140 -1.299176 -1.424931 13 1 0 1.330095 -1.671956 0.259376 14 1 0 -0.297745 -2.071140 -0.365348 15 1 0 -0.973029 0.312852 -0.348329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.887387 0.000000 3 O 2.489801 1.281248 0.000000 4 O 2.203889 2.661020 2.089824 0.000000 5 C 2.761737 1.525457 2.423010 3.562802 0.000000 6 H 2.232926 1.108179 2.026337 3.453288 2.227896 7 H 3.747576 2.148009 2.783629 4.316502 1.096314 8 H 2.976914 2.162248 2.684664 3.300987 1.093311 9 H 2.925707 2.187399 3.330790 4.262858 1.096173 10 O 1.348213 2.412422 2.520743 1.326856 3.007878 11 C 1.506567 2.710658 3.004463 2.723766 3.976800 12 H 2.133928 3.676263 3.844822 2.968843 4.847010 13 H 2.151957 2.690351 2.562448 2.550962 4.157607 14 H 2.138096 3.084471 3.644672 3.760035 4.260335 15 H 1.090705 2.463883 3.368549 3.140719 2.829489 6 7 8 9 10 6 H 0.000000 7 H 2.653054 0.000000 8 H 3.110129 1.770485 0.000000 9 H 2.518385 1.774830 1.788081 0.000000 10 O 3.186577 3.983361 2.732428 3.426603 0.000000 11 C 2.563668 4.809363 4.356097 4.152104 2.453519 12 H 3.647245 5.754287 5.061955 4.986496 2.707664 13 H 2.553100 4.823321 4.554320 4.564494 2.804633 14 H 2.551771 5.025196 4.840800 4.221940 3.349359 15 H 2.682223 3.881640 3.053383 2.587439 1.984039 11 12 13 14 15 11 C 0.000000 12 H 1.097453 0.000000 13 H 1.090052 1.776638 0.000000 14 H 1.093572 1.779207 1.788712 0.000000 15 H 2.235991 2.699116 3.100508 2.477845 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 0.600039 -0.619005 -0.578199 2 6 0 -0.953023 -0.405646 0.472851 3 8 0 -0.652562 0.617927 1.182511 4 8 0 0.884218 1.473148 0.053676 5 6 0 -2.144330 -0.326901 -0.476678 6 1 0 -0.818635 -1.389767 0.964283 7 1 0 -3.066140 -0.265608 0.113588 8 1 0 -2.078339 0.574510 -1.091845 9 1 0 -2.213097 -1.208178 -1.124919 10 8 0 0.649971 0.668515 -0.975032 11 6 0 1.660081 -1.118722 0.368552 12 1 0 2.649175 -0.911422 -0.059375 13 1 0 1.586841 -0.618281 1.334166 14 1 0 1.556012 -2.199536 0.498598 15 1 0 0.354569 -1.236806 -1.442898 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6739004 2.3236711 2.0773929 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.6169805286 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= 121 RedAO= T EigKep= 3.52D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999975 -0.006887 -0.001522 0.000158 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.704706989 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0089 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 0.000841959 -0.000436641 0.000815462 2 6 -0.000317872 0.000136254 -0.001028470 3 8 0.000721559 0.000014959 0.000449559 4 8 -0.001185354 -0.000730792 0.000366848 5 6 0.000152649 0.000136148 0.000202396 6 1 -0.000144148 -0.000118478 0.000052570 7 1 0.000012459 -0.000001104 -0.000026303 8 1 -0.000021010 0.000131979 -0.000042806 9 1 0.000045833 -0.000055032 0.000015752 10 8 -0.000167690 0.000991721 -0.000458967 11 6 -0.000080991 -0.000041563 -0.000371864 12 1 -0.000015490 0.000010323 0.000010723 13 1 -0.000003494 0.000073124 0.000069049 14 1 -0.000003225 -0.000068670 0.000009210 15 1 0.000164814 -0.000042228 -0.000063158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185354 RMS 0.000397270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002831242 RMS 0.000408800 Search for a saddle point. Step number 19 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04498 0.00151 0.00221 0.01780 0.03989 Eigenvalues --- 0.04499 0.05453 0.05589 0.05841 0.05890 Eigenvalues --- 0.06071 0.06687 0.08277 0.08844 0.09904 Eigenvalues --- 0.14386 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16060 0.16085 0.18337 0.21591 0.29851 Eigenvalues --- 0.29983 0.32204 0.32589 0.33969 0.34087 Eigenvalues --- 0.34128 0.34418 0.34454 0.34765 0.34830 Eigenvalues --- 0.40552 0.59283 0.63951 0.77224 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D30 1 -0.72047 -0.30593 -0.23423 -0.19742 -0.16229 D12 A9 D28 D29 R5 1 -0.15736 0.15142 -0.15034 -0.14116 0.12586 RFO step: Lambda0=3.135862277D-05 Lambda=-3.71040827D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606438 RMS(Int)= 0.00001426 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56664 -0.00038 0.00000 0.01320 0.01320 3.57984 R2 2.54775 -0.00062 0.00000 -0.00298 -0.00298 2.54477 R3 2.84700 0.00006 0.00000 -0.00063 -0.00063 2.84637 R4 2.06113 -0.00014 0.00000 -0.00038 -0.00038 2.06075 R5 2.42121 0.00080 0.00000 -0.00296 -0.00296 2.41825 R6 2.88270 0.00009 0.00000 -0.00008 -0.00008 2.88262 R7 2.09415 0.00017 0.00000 0.00094 0.00094 2.09509 R8 2.50739 -0.00078 0.00000 -0.00082 -0.00082 2.50658 R9 2.07173 -0.00003 0.00000 -0.00004 -0.00004 2.07169 R10 2.06606 0.00012 0.00000 0.00029 0.00029 2.06635 R11 2.07147 -0.00004 0.00000 -0.00015 -0.00015 2.07132 R12 2.07389 -0.00002 0.00000 0.00001 0.00001 2.07390 R13 2.05990 0.00002 0.00000 -0.00001 -0.00001 2.05989 R14 2.06655 0.00005 0.00000 0.00010 0.00010 2.06665 A1 1.65734 -0.00061 0.00000 -0.00308 -0.00308 1.65426 A2 1.84058 0.00032 0.00000 -0.00043 -0.00043 1.84015 A3 1.89687 0.00019 0.00000 -0.00140 -0.00140 1.89548 A4 2.06652 0.00027 0.00000 0.00265 0.00265 2.06917 A5 1.89221 0.00001 0.00000 -0.00003 -0.00004 1.89217 A6 2.05859 -0.00023 0.00000 0.00092 0.00092 2.05951 A7 1.77807 0.00021 0.00000 -0.00069 -0.00069 1.77738 A8 1.87739 0.00003 0.00000 -0.00062 -0.00062 1.87677 A9 1.61759 -0.00002 0.00000 -0.00541 -0.00541 1.61218 A10 2.07907 -0.00022 0.00000 0.00027 0.00027 2.07933 A11 2.02127 0.00004 0.00000 0.00283 0.00282 2.02409 A12 2.00048 0.00006 0.00000 0.00106 0.00105 2.00153 A13 1.90117 -0.00001 0.00000 -0.00104 -0.00104 1.90013 A14 1.92374 0.00011 0.00000 0.00105 0.00105 1.92478 A15 1.95583 -0.00010 0.00000 -0.00039 -0.00039 1.95544 A16 1.88347 -0.00002 0.00000 0.00016 0.00016 1.88362 A17 1.88662 0.00003 0.00000 0.00006 0.00006 1.88668 A18 1.91122 -0.00001 0.00000 0.00017 0.00017 1.91139 A19 1.93634 -0.00283 0.00000 -0.00206 -0.00206 1.93428 A20 1.90334 -0.00000 0.00000 -0.00081 -0.00081 1.90253 A21 1.93598 -0.00016 0.00000 -0.00088 -0.00088 1.93510 A22 1.91303 0.00010 0.00000 0.00068 0.00068 1.91371 A23 1.89573 0.00006 0.00000 0.00026 0.00026 1.89599 A24 1.89529 -0.00001 0.00000 0.00046 0.00046 1.89575 A25 1.91985 0.00002 0.00000 0.00031 0.00031 1.92015 D1 -0.87308 -0.00012 0.00000 -0.01024 -0.01024 -0.88332 D2 1.32656 -0.00025 0.00000 -0.01061 -0.01061 1.31596 D3 -2.91653 -0.00019 0.00000 -0.01165 -0.01165 -2.92818 D4 1.24383 0.00003 0.00000 -0.00867 -0.00867 1.23516 D5 -2.83972 -0.00010 0.00000 -0.00903 -0.00904 -2.84876 D6 -0.79962 -0.00004 0.00000 -0.01008 -0.01008 -0.80970 D7 -2.81651 0.00006 0.00000 -0.00867 -0.00867 -2.82518 D8 -0.61687 -0.00006 0.00000 -0.00903 -0.00903 -0.62591 D9 1.42322 -0.00000 0.00000 -0.01008 -0.01008 1.41315 D10 1.14309 -0.00030 0.00000 0.00541 0.00541 1.14850 D11 -0.78639 -0.00038 0.00000 0.00701 0.00701 -0.77938 D12 3.09051 -0.00033 0.00000 0.00269 0.00269 3.09320 D13 -2.77472 0.00027 0.00000 0.00200 0.00200 -2.77273 D14 -0.68765 0.00025 0.00000 0.00126 0.00126 -0.68639 D15 1.43574 0.00023 0.00000 0.00152 0.00152 1.43726 D16 -0.94972 -0.00015 0.00000 -0.00088 -0.00088 -0.95060 D17 1.13736 -0.00017 0.00000 -0.00162 -0.00162 1.13573 D18 -3.02244 -0.00019 0.00000 -0.00136 -0.00136 -3.02380 D19 1.38737 -0.00007 0.00000 0.00356 0.00356 1.39093 D20 -2.80875 -0.00009 0.00000 0.00282 0.00282 -2.80592 D21 -0.68535 -0.00011 0.00000 0.00308 0.00309 -0.68227 D22 3.08051 -0.00005 0.00000 0.00093 0.00093 3.08145 D23 -1.13933 -0.00002 0.00000 0.00111 0.00111 -1.13822 D24 0.99387 -0.00002 0.00000 0.00179 0.00179 0.99566 D25 -1.19462 0.00010 0.00000 -0.00027 -0.00027 -1.19489 D26 0.86872 0.00014 0.00000 -0.00009 -0.00009 0.86863 D27 3.00192 0.00014 0.00000 0.00059 0.00059 3.00251 D28 1.30934 -0.00007 0.00000 0.00719 0.00719 1.31653 D29 -2.91050 -0.00003 0.00000 0.00737 0.00737 -2.90313 D30 -0.77731 -0.00004 0.00000 0.00805 0.00805 -0.76926 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.017480 0.001800 NO RMS Displacement 0.006065 0.001200 NO Predicted change in Energy=-2.875562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012598 0.009043 0.000804 2 6 0 0.005204 0.007297 1.895160 3 8 0 1.256260 0.038081 2.162560 4 8 0 2.043509 0.774719 0.364216 5 6 0 -0.880629 1.161963 2.352264 6 1 0 -0.476082 -0.990534 1.938227 7 1 0 -0.950321 1.143833 3.446186 8 1 0 -0.438396 2.118055 2.059040 9 1 0 -1.895603 1.087813 1.945131 10 8 0 0.838662 1.067043 -0.107261 11 6 0 0.526200 -1.349226 -0.399266 12 1 0 0.910973 -1.297741 -1.425773 13 1 0 1.333608 -1.668703 0.259690 14 1 0 -0.291254 -2.075073 -0.368797 15 1 0 -0.975922 0.306527 -0.350663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.894372 0.000000 3 O 2.494139 1.279684 0.000000 4 O 2.200665 2.662219 2.096768 0.000000 5 C 2.767028 1.525417 2.421857 3.557087 0.000000 6 H 2.234182 1.108674 2.027161 3.455714 2.228974 7 H 3.753082 2.147190 2.781974 4.312516 1.096290 8 H 2.981219 2.163084 2.684933 3.291934 1.093463 9 H 2.930083 2.187025 3.329181 4.256045 1.096096 10 O 1.346634 2.414001 2.526902 1.326424 3.002371 11 C 1.506232 2.715876 3.003425 2.719609 3.981978 12 H 2.133045 3.681323 3.844448 2.963408 4.851138 13 H 2.151028 2.692285 2.557345 2.546605 4.158651 14 H 2.138333 3.090252 3.642525 3.756293 4.269653 15 H 1.090503 2.468981 3.372089 3.138027 2.836664 6 7 8 9 10 6 H 0.000000 7 H 2.656006 0.000000 8 H 3.111164 1.770691 0.000000 9 H 2.516866 1.774785 1.788246 0.000000 10 O 3.185309 3.979113 2.725502 3.418910 0.000000 11 C 2.568482 4.814869 4.358412 4.159385 2.453825 12 H 3.651683 5.758618 5.062843 4.993068 2.708488 13 H 2.559761 4.824982 4.551615 4.568030 2.804271 14 H 2.555924 5.034861 4.847511 4.234625 3.349329 15 H 2.677914 3.888161 3.062227 2.593625 1.982509 11 12 13 14 15 11 C 0.000000 12 H 1.097459 0.000000 13 H 1.090045 1.776800 0.000000 14 H 1.093623 1.779547 1.788940 0.000000 15 H 2.236123 2.699983 3.099676 2.478127 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 0.606380 -0.613779 -0.582803 2 6 0 -0.954914 -0.412863 0.471065 3 8 0 -0.656222 0.601308 1.192057 4 8 0 0.878634 1.473104 0.060409 5 6 0 -2.143463 -0.323226 -0.480887 6 1 0 -0.816861 -1.404575 0.947097 7 1 0 -3.066311 -0.268421 0.108349 8 1 0 -2.076432 0.584773 -1.086450 9 1 0 -2.210680 -1.197672 -1.138346 10 8 0 0.645214 0.674593 -0.972691 11 6 0 1.667226 -1.111977 0.363317 12 1 0 2.655555 -0.895316 -0.061747 13 1 0 1.588156 -0.616660 1.331102 14 1 0 1.570224 -2.194172 0.487632 15 1 0 0.363965 -1.228937 -1.449989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6771080 2.3172444 2.0789722 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.5542817689 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= 121 RedAO= T EigKep= 3.53D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003622 0.000178 -0.001618 Ang= -0.45 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) = -382.704710161 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0089 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 -0.000198900 -0.000174820 -0.000038251 2 6 -0.000299276 -0.000017936 -0.000007158 3 8 0.000289717 -0.000029107 0.000011630 4 8 0.000169888 0.000008431 0.000030377 5 6 0.000026331 0.000013508 0.000020693 6 1 -0.000028998 0.000066209 0.000004224 7 1 -0.000001826 0.000017019 0.000000322 8 1 -0.000005726 -0.000029172 -0.000006997 9 1 -0.000022780 0.000002103 0.000012389 10 8 0.000070538 0.000134652 -0.000014462 11 6 0.000036659 0.000077156 -0.000028454 12 1 0.000026135 -0.000000426 0.000004273 13 1 0.000006585 -0.000011337 0.000014301 14 1 -0.000009029 0.000037275 -0.000003221 15 1 -0.000059318 -0.000093555 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299276 RMS 0.000085765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284940 RMS 0.000060132 Search for a saddle point. Step number 20 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05163 0.00149 0.00185 0.01179 0.03981 Eigenvalues --- 0.04467 0.05446 0.05552 0.05841 0.05891 Eigenvalues --- 0.06067 0.06612 0.08263 0.08851 0.09873 Eigenvalues --- 0.14457 0.15982 0.15996 0.16004 0.16010 Eigenvalues --- 0.16062 0.16106 0.18343 0.21540 0.29671 Eigenvalues --- 0.29897 0.32214 0.32603 0.33970 0.34087 Eigenvalues --- 0.34128 0.34418 0.34457 0.34765 0.34829 Eigenvalues --- 0.40957 0.59204 0.64062 0.76621 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D30 1 -0.73791 -0.29666 -0.22610 -0.21005 -0.16704 D28 A9 D12 D29 R5 1 -0.15396 0.15372 -0.14599 -0.14493 0.13203 RFO step: Lambda0=5.724272101D-09 Lambda=-1.52821684D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250877 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57984 0.00004 0.00000 -0.00173 -0.00173 3.57811 R2 2.54477 0.00026 0.00000 0.00032 0.00032 2.54509 R3 2.84637 -0.00007 0.00000 -0.00029 -0.00029 2.84608 R4 2.06075 0.00003 0.00000 0.00008 0.00008 2.06083 R5 2.41825 0.00028 0.00000 0.00035 0.00035 2.41860 R6 2.88262 0.00001 0.00000 -0.00004 -0.00004 2.88258 R7 2.09509 -0.00005 0.00000 -0.00011 -0.00011 2.09499 R8 2.50658 0.00016 0.00000 0.00020 0.00020 2.50677 R9 2.07169 0.00000 0.00000 -0.00001 -0.00001 2.07168 R10 2.06635 -0.00003 0.00000 -0.00009 -0.00009 2.06626 R11 2.07132 0.00002 0.00000 0.00006 0.00006 2.07138 R12 2.07390 0.00001 0.00000 -0.00001 -0.00001 2.07389 R13 2.05989 0.00002 0.00000 0.00013 0.00013 2.06001 R14 2.06665 -0.00002 0.00000 -0.00008 -0.00008 2.06657 A1 1.65426 -0.00003 0.00000 -0.00004 -0.00004 1.65422 A2 1.84015 0.00006 0.00000 0.00048 0.00048 1.84063 A3 1.89548 -0.00001 0.00000 -0.00010 -0.00010 1.89538 A4 2.06917 -0.00006 0.00000 -0.00104 -0.00104 2.06813 A5 1.89217 0.00006 0.00000 0.00065 0.00065 1.89282 A6 2.05951 -0.00002 0.00000 0.00008 0.00008 2.05959 A7 1.77738 -0.00008 0.00000 -0.00018 -0.00018 1.77720 A8 1.87677 0.00006 0.00000 0.00058 0.00058 1.87735 A9 1.61218 0.00001 0.00000 0.00019 0.00019 1.61236 A10 2.07933 0.00002 0.00000 -0.00007 -0.00007 2.07927 A11 2.02409 0.00001 0.00000 -0.00026 -0.00026 2.02383 A12 2.00153 -0.00002 0.00000 -0.00004 -0.00004 2.00149 A13 1.90013 0.00002 0.00000 0.00010 0.00010 1.90022 A14 1.92478 -0.00003 0.00000 -0.00014 -0.00014 1.92464 A15 1.95544 0.00002 0.00000 0.00012 0.00012 1.95556 A16 1.88362 -0.00000 0.00000 -0.00004 -0.00004 1.88358 A17 1.88668 -0.00002 0.00000 0.00001 0.00001 1.88669 A18 1.91139 0.00000 0.00000 -0.00006 -0.00006 1.91133 A19 1.93428 0.00013 0.00000 -0.00021 -0.00021 1.93406 A20 1.90253 0.00002 0.00000 0.00003 0.00003 1.90256 A21 1.93510 0.00001 0.00000 0.00014 0.00014 1.93524 A22 1.91371 -0.00005 0.00000 -0.00031 -0.00031 1.91340 A23 1.89599 -0.00001 0.00000 -0.00027 -0.00027 1.89572 A24 1.89575 0.00002 0.00000 0.00034 0.00034 1.89608 A25 1.92015 0.00002 0.00000 0.00008 0.00008 1.92023 D1 -0.88332 0.00001 0.00000 -0.00155 -0.00155 -0.88487 D2 1.31596 0.00002 0.00000 -0.00145 -0.00145 1.31451 D3 -2.92818 0.00001 0.00000 -0.00130 -0.00130 -2.92948 D4 1.23516 -0.00005 0.00000 -0.00256 -0.00256 1.23260 D5 -2.84876 -0.00004 0.00000 -0.00245 -0.00245 -2.85121 D6 -0.80970 -0.00005 0.00000 -0.00231 -0.00231 -0.81201 D7 -2.82518 -0.00005 0.00000 -0.00221 -0.00221 -2.82739 D8 -0.62591 -0.00003 0.00000 -0.00211 -0.00211 -0.62801 D9 1.41315 -0.00004 0.00000 -0.00197 -0.00197 1.41118 D10 1.14850 0.00003 0.00000 0.00015 0.00015 1.14865 D11 -0.77938 -0.00000 0.00000 -0.00009 -0.00009 -0.77947 D12 3.09320 0.00002 0.00000 0.00017 0.00017 3.09337 D13 -2.77273 0.00002 0.00000 0.00590 0.00590 -2.76683 D14 -0.68639 0.00003 0.00000 0.00567 0.00567 -0.68073 D15 1.43726 0.00002 0.00000 0.00565 0.00565 1.44291 D16 -0.95060 -0.00000 0.00000 0.00571 0.00571 -0.94489 D17 1.13573 0.00000 0.00000 0.00548 0.00548 1.14121 D18 -3.02380 -0.00000 0.00000 0.00546 0.00546 -3.01833 D19 1.39093 0.00001 0.00000 0.00559 0.00559 1.39652 D20 -2.80592 0.00001 0.00000 0.00536 0.00536 -2.80056 D21 -0.68227 0.00001 0.00000 0.00535 0.00535 -0.67692 D22 3.08145 0.00003 0.00000 0.00140 0.00140 3.08284 D23 -1.13822 0.00003 0.00000 0.00133 0.00133 -1.13689 D24 0.99566 0.00003 0.00000 0.00124 0.00124 0.99690 D25 -1.19489 -0.00001 0.00000 0.00156 0.00156 -1.19333 D26 0.86863 -0.00001 0.00000 0.00149 0.00149 0.87012 D27 3.00251 -0.00001 0.00000 0.00140 0.00140 3.00391 D28 1.31653 0.00000 0.00000 0.00089 0.00089 1.31742 D29 -2.90313 -0.00000 0.00000 0.00082 0.00082 -2.90232 D30 -0.76926 -0.00000 0.00000 0.00073 0.00073 -0.76852 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010492 0.001800 NO RMS Displacement 0.002509 0.001200 NO Predicted change in Energy=-7.612458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011327 0.008191 0.001187 2 6 0 0.004631 0.007127 1.894629 3 8 0 1.256043 0.036823 2.161365 4 8 0 2.042063 0.775001 0.363572 5 6 0 -0.879887 1.162473 2.352482 6 1 0 -0.477311 -0.990294 1.938433 7 1 0 -0.947707 1.145232 3.446531 8 1 0 -0.437640 2.118061 2.057811 9 1 0 -1.895631 1.088664 1.947134 10 8 0 0.836821 1.066788 -0.107520 11 6 0 0.526846 -1.349077 -0.399240 12 1 0 0.916525 -1.295453 -1.423780 13 1 0 1.331331 -1.669959 0.262713 14 1 0 -0.290837 -2.074800 -0.373863 15 1 0 -0.977768 0.304319 -0.349935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893454 0.000000 3 O 2.493293 1.279869 0.000000 4 O 2.200730 2.661747 2.096377 0.000000 5 C 2.766807 1.525395 2.421945 3.555797 0.000000 6 H 2.233532 1.108618 2.027113 3.455966 2.228881 7 H 3.752733 2.147238 2.781499 4.310502 1.096284 8 H 2.980407 2.162932 2.685301 3.289860 1.093418 9 H 2.930976 2.187116 3.329462 4.255759 1.096125 10 O 1.346806 2.413301 2.526740 1.326528 3.001308 11 C 1.506081 2.715479 3.001524 2.718358 3.982306 12 H 2.132933 3.679688 3.839727 2.957744 4.850635 13 H 2.151046 2.689963 2.554145 2.548165 4.156838 14 H 2.137947 3.093182 3.644060 3.756008 4.273158 15 H 1.090544 2.468096 3.371661 3.138473 2.837088 6 7 8 9 10 6 H 0.000000 7 H 2.656332 0.000000 8 H 3.110899 1.770623 0.000000 9 H 2.516699 1.774810 1.788196 0.000000 10 O 3.185036 3.977684 2.723615 3.418826 0.000000 11 C 2.569391 4.815167 4.357566 4.161303 2.453078 12 H 3.652448 5.757797 5.060367 4.995528 2.705380 13 H 2.557572 4.822449 4.549806 4.567337 2.805601 14 H 2.560789 5.039394 4.849193 4.239092 3.348451 15 H 2.676398 3.888598 3.062457 2.595033 1.983143 11 12 13 14 15 11 C 0.000000 12 H 1.097455 0.000000 13 H 1.090111 1.776676 0.000000 14 H 1.093582 1.779727 1.789009 0.000000 15 H 2.236071 2.701992 3.099202 2.476419 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 0.605884 -0.613904 -0.583133 2 6 0 -0.954497 -0.413796 0.470592 3 8 0 -0.654925 0.599238 1.193144 4 8 0 0.877855 1.472858 0.060814 5 6 0 -2.143571 -0.322049 -0.480468 6 1 0 -0.817046 -1.406132 0.945367 7 1 0 -3.065977 -0.266183 0.109350 8 1 0 -2.075586 0.586153 -1.085538 9 1 0 -2.212521 -1.196007 -1.138444 10 8 0 0.644248 0.674760 -0.972696 11 6 0 1.667807 -1.110659 0.362293 12 1 0 2.655633 -0.887857 -0.060753 13 1 0 1.585567 -0.619207 1.331858 14 1 0 1.575259 -2.193674 0.482444 15 1 0 0.363514 -1.229485 -1.450084 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6789670 2.3175168 2.0801449 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.5929052846 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= 121 RedAO= T EigKep= 3.53D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 -0.000192 -0.000120 Ang= -0.05 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) = -382.704711170 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0089 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 -0.000096922 -0.000127659 0.000038245 2 6 -0.000246700 -0.000036756 -0.000064855 3 8 0.000257857 0.000017408 0.000043229 4 8 0.000044220 -0.000042523 0.000031158 5 6 0.000018246 0.000011599 0.000024168 6 1 -0.000028977 0.000027221 0.000001218 7 1 0.000000117 0.000007541 -0.000002100 8 1 -0.000002126 0.000003968 -0.000006820 9 1 0.000000123 -0.000008099 0.000007545 10 8 0.000048943 0.000266116 -0.000019885 11 6 0.000022614 -0.000048148 -0.000011818 12 1 0.000001338 -0.000007783 0.000009522 13 1 -0.000013306 -0.000001229 -0.000017479 14 1 -0.000007246 -0.000022800 -0.000013211 15 1 0.000001818 -0.000038856 -0.000018917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266116 RMS 0.000074489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261508 RMS 0.000047921 Search for a saddle point. Step number 21 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05279 0.00144 0.00158 0.00893 0.03974 Eigenvalues --- 0.04438 0.05431 0.05520 0.05840 0.05892 Eigenvalues --- 0.06062 0.06522 0.08213 0.08846 0.09853 Eigenvalues --- 0.14503 0.15979 0.15997 0.16003 0.16012 Eigenvalues --- 0.16063 0.16126 0.18340 0.21489 0.29487 Eigenvalues --- 0.29906 0.32233 0.32617 0.33970 0.34087 Eigenvalues --- 0.34128 0.34419 0.34458 0.34765 0.34829 Eigenvalues --- 0.41267 0.59155 0.64194 0.76203 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 D30 1 -0.74749 -0.29254 -0.22040 -0.21103 -0.16104 A9 D28 R5 D12 D29 1 0.15594 -0.14624 0.14380 -0.13815 -0.13787 RFO step: Lambda0=1.366260800D-07 Lambda=-7.99661835D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204453 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57811 0.00000 0.00000 0.00067 0.00067 3.57878 R2 2.54509 0.00023 0.00000 0.00039 0.00039 2.54548 R3 2.84608 0.00008 0.00000 0.00027 0.00027 2.84635 R4 2.06083 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R5 2.41860 0.00026 0.00000 0.00019 0.00019 2.41879 R6 2.88258 0.00001 0.00000 -0.00004 -0.00004 2.88254 R7 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09497 R8 2.50677 0.00006 0.00000 0.00016 0.00016 2.50693 R9 2.07168 -0.00000 0.00000 -0.00002 -0.00002 2.07165 R10 2.06626 0.00000 0.00000 0.00001 0.00001 2.06627 R11 2.07138 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R12 2.07389 -0.00001 0.00000 -0.00005 -0.00005 2.07384 R13 2.06001 -0.00002 0.00000 -0.00005 -0.00005 2.05996 R14 2.06657 0.00002 0.00000 0.00008 0.00008 2.06665 A1 1.65422 -0.00006 0.00000 -0.00049 -0.00049 1.65373 A2 1.84063 0.00003 0.00000 0.00018 0.00018 1.84082 A3 1.89538 0.00002 0.00000 -0.00005 -0.00005 1.89533 A4 2.06813 0.00004 0.00000 0.00017 0.00017 2.06830 A5 1.89282 0.00001 0.00000 0.00017 0.00017 1.89299 A6 2.05959 -0.00004 0.00000 -0.00010 -0.00010 2.05948 A7 1.77720 -0.00003 0.00000 -0.00037 -0.00037 1.77682 A8 1.87735 0.00004 0.00000 0.00026 0.00026 1.87761 A9 1.61236 0.00000 0.00000 -0.00033 -0.00033 1.61203 A10 2.07927 -0.00001 0.00000 -0.00014 -0.00014 2.07913 A11 2.02383 0.00002 0.00000 0.00035 0.00035 2.02418 A12 2.00149 -0.00001 0.00000 0.00008 0.00008 2.00157 A13 1.90022 0.00001 0.00000 -0.00002 -0.00002 1.90021 A14 1.92464 0.00000 0.00000 0.00012 0.00012 1.92476 A15 1.95556 -0.00001 0.00000 -0.00010 -0.00010 1.95546 A16 1.88358 -0.00000 0.00000 -0.00003 -0.00003 1.88355 A17 1.88669 -0.00000 0.00000 0.00004 0.00004 1.88673 A18 1.91133 0.00000 0.00000 -0.00002 -0.00002 1.91132 A19 1.93406 -0.00008 0.00000 -0.00026 -0.00026 1.93380 A20 1.90256 0.00001 0.00000 -0.00012 -0.00012 1.90244 A21 1.93524 0.00001 0.00000 0.00018 0.00018 1.93542 A22 1.91340 0.00002 0.00000 0.00023 0.00023 1.91363 A23 1.89572 -0.00001 0.00000 -0.00031 -0.00031 1.89541 A24 1.89608 -0.00001 0.00000 0.00002 0.00002 1.89611 A25 1.92023 -0.00001 0.00000 -0.00001 -0.00001 1.92022 D1 -0.88487 -0.00001 0.00000 -0.00175 -0.00175 -0.88662 D2 1.31451 -0.00003 0.00000 -0.00199 -0.00199 1.31252 D3 -2.92948 -0.00003 0.00000 -0.00197 -0.00197 -2.93145 D4 1.23260 0.00001 0.00000 -0.00170 -0.00170 1.23090 D5 -2.85121 0.00000 0.00000 -0.00194 -0.00194 -2.85314 D6 -0.81201 -0.00000 0.00000 -0.00192 -0.00192 -0.81393 D7 -2.82739 -0.00000 0.00000 -0.00174 -0.00174 -2.82913 D8 -0.62801 -0.00001 0.00000 -0.00197 -0.00197 -0.62999 D9 1.41118 -0.00002 0.00000 -0.00195 -0.00195 1.40923 D10 1.14865 0.00000 0.00000 0.00089 0.00089 1.14955 D11 -0.77947 -0.00001 0.00000 0.00092 0.00092 -0.77854 D12 3.09337 0.00000 0.00000 0.00069 0.00069 3.09406 D13 -2.76683 0.00002 0.00000 0.00402 0.00402 -2.76281 D14 -0.68073 0.00002 0.00000 0.00368 0.00368 -0.67705 D15 1.44291 0.00003 0.00000 0.00393 0.00393 1.44684 D16 -0.94489 -0.00001 0.00000 0.00362 0.00362 -0.94127 D17 1.14121 -0.00002 0.00000 0.00328 0.00328 1.14448 D18 -3.01833 -0.00001 0.00000 0.00353 0.00353 -3.01480 D19 1.39652 -0.00000 0.00000 0.00400 0.00400 1.40052 D20 -2.80056 -0.00001 0.00000 0.00366 0.00366 -2.79691 D21 -0.67692 0.00000 0.00000 0.00391 0.00391 -0.67301 D22 3.08284 0.00001 0.00000 0.00227 0.00227 3.08511 D23 -1.13689 0.00002 0.00000 0.00230 0.00230 -1.13459 D24 0.99690 0.00002 0.00000 0.00229 0.00229 0.99919 D25 -1.19333 -0.00000 0.00000 0.00190 0.00190 -1.19143 D26 0.87012 0.00000 0.00000 0.00192 0.00192 0.87204 D27 3.00391 -0.00000 0.00000 0.00192 0.00192 3.00583 D28 1.31742 -0.00000 0.00000 0.00249 0.00249 1.31991 D29 -2.90232 0.00000 0.00000 0.00251 0.00251 -2.89980 D30 -0.76852 -0.00000 0.00000 0.00251 0.00251 -0.76602 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007843 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-3.315176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010632 0.007611 0.001032 2 6 0 0.003983 0.006829 1.894828 3 8 0 1.255623 0.035594 2.161079 4 8 0 2.040926 0.775797 0.363232 5 6 0 -0.879266 1.163032 2.352907 6 1 0 -0.478953 -0.990110 1.938424 7 1 0 -0.944994 1.147174 3.447091 8 1 0 -0.437372 2.118167 2.056224 9 1 0 -1.895781 1.088952 1.949551 10 8 0 0.835249 1.067199 -0.107222 11 6 0 0.527413 -1.349304 -0.399503 12 1 0 0.920675 -1.294183 -1.422564 13 1 0 1.329742 -1.671239 0.264510 14 1 0 -0.290313 -2.075164 -0.378011 15 1 0 -0.978757 0.302740 -0.350059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893808 0.000000 3 O 2.493309 1.279969 0.000000 4 O 2.200771 2.661998 2.096868 0.000000 5 C 2.767351 1.525376 2.421914 3.554754 0.000000 6 H 2.233524 1.108611 2.027413 3.456798 2.228917 7 H 3.753285 2.147199 2.780675 4.308576 1.096271 8 H 2.979760 2.163005 2.685952 3.287878 1.093423 9 H 2.932649 2.187027 3.329513 4.255835 1.096123 10 O 1.347011 2.413212 2.527077 1.326611 3.000164 11 C 1.506223 2.716069 3.000802 2.718186 3.983257 12 H 2.132949 3.679409 3.837056 2.954462 4.850967 13 H 2.151281 2.689142 2.552597 2.550198 4.156226 14 H 2.138269 3.096304 3.645847 3.756606 4.276762 15 H 1.090530 2.468371 3.371889 3.138638 2.838314 6 7 8 9 10 6 H 0.000000 7 H 2.657302 0.000000 8 H 3.110787 1.770599 0.000000 9 H 2.515954 1.774827 1.788189 0.000000 10 O 3.185015 3.976029 2.721139 3.418964 0.000000 11 C 2.570544 4.816292 4.357150 4.163533 2.453503 12 H 3.653446 5.757993 5.058695 4.998291 2.704357 13 H 2.556816 4.821483 4.548905 4.567495 2.807446 14 H 2.564917 5.044152 4.850892 4.243430 3.348830 15 H 2.675522 3.890058 3.062527 2.597550 1.983428 11 12 13 14 15 11 C 0.000000 12 H 1.097428 0.000000 13 H 1.090086 1.776436 0.000000 14 H 1.093623 1.779752 1.789013 0.000000 15 H 2.236122 2.703382 3.098944 2.475714 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 0.606405 -0.613129 -0.584050 2 6 0 -0.954446 -0.415460 0.470075 3 8 0 -0.654583 0.596040 1.194829 4 8 0 0.876653 1.473181 0.062222 5 6 0 -2.143564 -0.321215 -0.480655 6 1 0 -0.816854 -1.409019 0.942228 7 1 0 -3.065739 -0.264388 0.109407 8 1 0 -2.074427 0.587289 -1.085150 9 1 0 -2.213895 -1.194633 -1.139199 10 8 0 0.642914 0.676217 -0.972240 11 6 0 1.669118 -1.109722 0.360802 12 1 0 2.656541 -0.881774 -0.060368 13 1 0 1.584411 -0.622083 1.332049 14 1 0 1.580416 -2.193530 0.477001 15 1 0 0.364594 -1.228209 -1.451494 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6790358 2.3169585 2.0804718 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.5781936075 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= 121 RedAO= T EigKep= 3.53D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000775 -0.000109 -0.000289 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) = -382.704711456 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0089 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 -0.000032487 -0.000039454 0.000017163 2 6 -0.000048023 0.000000714 -0.000011786 3 8 0.000056027 -0.000006615 0.000014634 4 8 -0.000018238 -0.000015639 0.000011183 5 6 0.000002638 -0.000004088 -0.000001661 6 1 0.000005473 0.000011994 -0.000001984 7 1 -0.000001211 -0.000000279 0.000001556 8 1 0.000000321 -0.000004753 0.000000909 9 1 -0.000003204 -0.000001247 0.000002031 10 8 0.000024278 0.000020497 -0.000024581 11 6 0.000008780 0.000023248 0.000008502 12 1 -0.000001399 -0.000001974 -0.000008526 13 1 0.000009833 0.000004794 0.000002694 14 1 -0.000004755 0.000017519 0.000003589 15 1 0.000001967 -0.000004717 -0.000013726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056027 RMS 0.000016842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057645 RMS 0.000012784 Search for a saddle point. Step number 22 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05320 0.00152 0.00160 0.00852 0.03962 Eigenvalues --- 0.04412 0.05409 0.05499 0.05840 0.05892 Eigenvalues --- 0.06059 0.06465 0.08182 0.08835 0.09839 Eigenvalues --- 0.14511 0.15974 0.15997 0.16003 0.16014 Eigenvalues --- 0.16063 0.16149 0.18333 0.21447 0.29414 Eigenvalues --- 0.29926 0.32260 0.32629 0.33971 0.34087 Eigenvalues --- 0.34128 0.34420 0.34459 0.34764 0.34829 Eigenvalues --- 0.41471 0.59095 0.64287 0.75865 Eigenvectors required to have negative eigenvalues: R1 D11 D10 A19 A9 1 -0.74386 -0.29261 -0.21834 -0.21120 0.15739 D30 R5 D28 D12 D29 1 -0.15732 0.15703 -0.14228 -0.13518 -0.13361 RFO step: Lambda0=1.305300569D-08 Lambda=-5.88411140D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040020 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57878 0.00000 0.00000 0.00042 0.00042 3.57920 R2 2.54548 0.00001 0.00000 -0.00002 -0.00002 2.54546 R3 2.84635 -0.00004 0.00000 -0.00013 -0.00013 2.84622 R4 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R5 2.41879 0.00006 0.00000 -0.00001 -0.00001 2.41878 R6 2.88254 -0.00001 0.00000 -0.00002 -0.00002 2.88252 R7 2.09497 -0.00001 0.00000 -0.00004 -0.00004 2.09493 R8 2.50693 -0.00001 0.00000 -0.00000 -0.00000 2.50693 R9 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 R10 2.06627 -0.00000 0.00000 -0.00001 -0.00001 2.06626 R11 2.07137 0.00000 0.00000 0.00001 0.00001 2.07138 R12 2.07384 0.00001 0.00000 0.00002 0.00002 2.07386 R13 2.05996 0.00001 0.00000 0.00001 0.00001 2.05997 R14 2.06665 -0.00001 0.00000 -0.00002 -0.00002 2.06663 A1 1.65373 0.00001 0.00000 -0.00001 -0.00001 1.65372 A2 1.84082 -0.00001 0.00000 -0.00012 -0.00012 1.84069 A3 1.89533 0.00001 0.00000 0.00015 0.00015 1.89548 A4 2.06830 -0.00001 0.00000 -0.00010 -0.00010 2.06820 A5 1.89299 0.00001 0.00000 0.00008 0.00008 1.89308 A6 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 A7 1.77682 -0.00000 0.00000 -0.00003 -0.00003 1.77679 A8 1.87761 0.00001 0.00000 0.00001 0.00001 1.87762 A9 1.61203 -0.00000 0.00000 -0.00012 -0.00012 1.61191 A10 2.07913 0.00000 0.00000 0.00006 0.00006 2.07919 A11 2.02418 -0.00000 0.00000 0.00002 0.00002 2.02420 A12 2.00157 -0.00000 0.00000 0.00001 0.00001 2.00158 A13 1.90021 0.00000 0.00000 -0.00001 -0.00001 1.90019 A14 1.92476 -0.00000 0.00000 -0.00001 -0.00001 1.92475 A15 1.95546 0.00000 0.00000 0.00002 0.00002 1.95548 A16 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A17 1.88673 -0.00000 0.00000 -0.00001 -0.00001 1.88672 A18 1.91132 0.00000 0.00000 0.00002 0.00002 1.91133 A19 1.93380 -0.00006 0.00000 0.00004 0.00004 1.93384 A20 1.90244 0.00001 0.00000 0.00004 0.00004 1.90248 A21 1.93542 -0.00000 0.00000 -0.00003 -0.00003 1.93540 A22 1.91363 -0.00002 0.00000 -0.00016 -0.00016 1.91348 A23 1.89541 0.00000 0.00000 0.00009 0.00009 1.89550 A24 1.89611 0.00001 0.00000 -0.00002 -0.00002 1.89609 A25 1.92022 0.00001 0.00000 0.00007 0.00007 1.92029 D1 -0.88662 0.00001 0.00000 -0.00005 -0.00005 -0.88668 D2 1.31252 0.00001 0.00000 0.00000 0.00000 1.31252 D3 -2.93145 0.00001 0.00000 -0.00003 -0.00003 -2.93148 D4 1.23090 -0.00001 0.00000 -0.00020 -0.00020 1.23070 D5 -2.85314 -0.00000 0.00000 -0.00014 -0.00014 -2.85328 D6 -0.81393 -0.00001 0.00000 -0.00018 -0.00018 -0.81410 D7 -2.82913 -0.00001 0.00000 -0.00017 -0.00017 -2.82930 D8 -0.62999 -0.00000 0.00000 -0.00012 -0.00012 -0.63011 D9 1.40923 -0.00000 0.00000 -0.00015 -0.00015 1.40907 D10 1.14955 -0.00002 0.00000 -0.00007 -0.00007 1.14948 D11 -0.77854 -0.00000 0.00000 0.00011 0.00011 -0.77843 D12 3.09406 -0.00000 0.00000 0.00011 0.00011 3.09417 D13 -2.76281 0.00000 0.00000 -0.00104 -0.00104 -2.76385 D14 -0.67705 0.00000 0.00000 -0.00091 -0.00091 -0.67796 D15 1.44684 0.00000 0.00000 -0.00095 -0.00095 1.44590 D16 -0.94127 -0.00001 0.00000 -0.00116 -0.00116 -0.94244 D17 1.14448 -0.00000 0.00000 -0.00104 -0.00104 1.14345 D18 -3.01480 -0.00000 0.00000 -0.00107 -0.00107 -3.01588 D19 1.40052 -0.00001 0.00000 -0.00114 -0.00114 1.39938 D20 -2.79691 -0.00001 0.00000 -0.00101 -0.00101 -2.79792 D21 -0.67301 -0.00001 0.00000 -0.00105 -0.00105 -0.67406 D22 3.08511 -0.00000 0.00000 0.00016 0.00016 3.08528 D23 -1.13459 -0.00000 0.00000 0.00015 0.00015 -1.13445 D24 0.99919 -0.00000 0.00000 0.00017 0.00017 0.99936 D25 -1.19143 0.00000 0.00000 0.00016 0.00016 -1.19127 D26 0.87204 0.00000 0.00000 0.00015 0.00015 0.87219 D27 3.00583 0.00000 0.00000 0.00017 0.00017 3.00600 D28 1.31991 -0.00000 0.00000 0.00030 0.00030 1.32021 D29 -2.89980 -0.00000 0.00000 0.00028 0.00028 -2.89952 D30 -0.76602 0.00000 0.00000 0.00031 0.00031 -0.76571 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.289405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8938 -DE/DX = 0.0 ! ! R2 R(1,10) 1.347 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5062 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.28 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.5254 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1086 -DE/DX = 0.0 ! ! R8 R(4,10) 1.3266 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0934 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0961 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,10) 94.7518 -DE/DX = 0.0 ! ! A2 A(2,1,11) 105.471 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.5946 -DE/DX = 0.0 ! ! A4 A(10,1,11) 118.505 -DE/DX = 0.0 ! ! A5 A(10,1,15) 108.4605 -DE/DX = 0.0 ! ! A6 A(11,1,15) 117.9997 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.8044 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.5792 -DE/DX = 0.0 ! ! A9 A(1,2,6) 92.3627 -DE/DX = 0.0 ! ! A10 A(3,2,5) 119.1252 -DE/DX = 0.0 ! ! A11 A(3,2,6) 115.9771 -DE/DX = 0.0 ! ! A12 A(5,2,6) 114.6816 -DE/DX = 0.0 ! ! A13 A(2,5,7) 108.8739 -DE/DX = 0.0 ! ! A14 A(2,5,8) 110.2808 -DE/DX = 0.0 ! ! A15 A(2,5,9) 112.0397 -DE/DX = 0.0 ! ! A16 A(7,5,8) 107.9197 -DE/DX = 0.0 ! ! A17 A(7,5,9) 108.1017 -DE/DX = 0.0 ! ! A18 A(8,5,9) 109.5103 -DE/DX = 0.0 ! ! A19 A(1,10,4) 110.7988 -DE/DX = -0.0001 ! ! A20 A(1,11,12) 109.002 -DE/DX = 0.0 ! ! A21 A(1,11,13) 110.8916 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.6431 -DE/DX = 0.0 ! ! A23 A(12,11,13) 108.5988 -DE/DX = 0.0 ! ! A24 A(12,11,14) 108.6389 -DE/DX = 0.0 ! ! A25 A(13,11,14) 110.0203 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -50.7997 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) 75.2018 -DE/DX = 0.0 ! ! D3 D(10,1,2,6) -167.9598 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 70.5255 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -163.4731 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -46.6346 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -162.097 -DE/DX = 0.0 ! ! D8 D(15,1,2,5) -36.0956 -DE/DX = 0.0 ! ! D9 D(15,1,2,6) 80.7429 -DE/DX = 0.0 ! ! D10 D(2,1,10,4) 65.8641 -DE/DX = 0.0 ! ! D11 D(11,1,10,4) -44.6072 -DE/DX = 0.0 ! ! D12 D(15,1,10,4) 177.2764 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -158.2974 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -38.7922 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 82.898 -DE/DX = 0.0 ! ! D16 D(10,1,11,12) -53.931 -DE/DX = 0.0 ! ! D17 D(10,1,11,13) 65.5742 -DE/DX = 0.0 ! ! D18 D(10,1,11,14) -172.7356 -DE/DX = 0.0 ! ! D19 D(15,1,11,12) 80.2439 -DE/DX = 0.0 ! ! D20 D(15,1,11,13) -160.251 -DE/DX = 0.0 ! ! D21 D(15,1,11,14) -38.5607 -DE/DX = 0.0 ! ! D22 D(1,2,5,7) 176.764 -DE/DX = 0.0 ! ! D23 D(1,2,5,8) -65.0075 -DE/DX = 0.0 ! ! D24 D(1,2,5,9) 57.2494 -DE/DX = 0.0 ! ! D25 D(3,2,5,7) -68.264 -DE/DX = 0.0 ! ! D26 D(3,2,5,8) 49.9645 -DE/DX = 0.0 ! ! D27 D(3,2,5,9) 172.2214 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 75.625 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -166.1465 -DE/DX = 0.0 ! ! D30 D(6,2,5,9) -43.8896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010632 0.007611 0.001032 2 6 0 0.003983 0.006829 1.894828 3 8 0 1.255623 0.035594 2.161079 4 8 0 2.040926 0.775797 0.363232 5 6 0 -0.879266 1.163032 2.352907 6 1 0 -0.478953 -0.990110 1.938424 7 1 0 -0.944994 1.147174 3.447091 8 1 0 -0.437372 2.118167 2.056224 9 1 0 -1.895781 1.088952 1.949551 10 8 0 0.835249 1.067199 -0.107222 11 6 0 0.527413 -1.349304 -0.399503 12 1 0 0.920675 -1.294183 -1.422564 13 1 0 1.329742 -1.671239 0.264510 14 1 0 -0.290313 -2.075164 -0.378011 15 1 0 -0.978757 0.302740 -0.350059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893808 0.000000 3 O 2.493309 1.279969 0.000000 4 O 2.200771 2.661998 2.096868 0.000000 5 C 2.767351 1.525376 2.421914 3.554754 0.000000 6 H 2.233524 1.108611 2.027413 3.456798 2.228917 7 H 3.753285 2.147199 2.780675 4.308576 1.096271 8 H 2.979760 2.163005 2.685952 3.287878 1.093423 9 H 2.932649 2.187027 3.329513 4.255835 1.096123 10 O 1.347011 2.413212 2.527077 1.326611 3.000164 11 C 1.506223 2.716069 3.000802 2.718186 3.983257 12 H 2.132949 3.679409 3.837056 2.954462 4.850967 13 H 2.151281 2.689142 2.552597 2.550198 4.156226 14 H 2.138269 3.096304 3.645847 3.756606 4.276762 15 H 1.090530 2.468371 3.371889 3.138638 2.838314 6 7 8 9 10 6 H 0.000000 7 H 2.657302 0.000000 8 H 3.110787 1.770599 0.000000 9 H 2.515954 1.774827 1.788189 0.000000 10 O 3.185015 3.976029 2.721139 3.418964 0.000000 11 C 2.570544 4.816292 4.357150 4.163533 2.453503 12 H 3.653446 5.757993 5.058695 4.998291 2.704357 13 H 2.556816 4.821483 4.548905 4.567495 2.807446 14 H 2.564917 5.044152 4.850892 4.243430 3.348830 15 H 2.675522 3.890058 3.062527 2.597550 1.983428 11 12 13 14 15 11 C 0.000000 12 H 1.097428 0.000000 13 H 1.090086 1.776436 0.000000 14 H 1.093623 1.779752 1.789013 0.000000 15 H 2.236122 2.703382 3.098944 2.475714 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 0.606405 -0.613129 -0.584050 2 6 0 -0.954446 -0.415460 0.470075 3 8 0 -0.654583 0.596040 1.194829 4 8 0 0.876653 1.473181 0.062222 5 6 0 -2.143564 -0.321215 -0.480655 6 1 0 -0.816854 -1.409019 0.942228 7 1 0 -3.065739 -0.264388 0.109407 8 1 0 -2.074427 0.587289 -1.085150 9 1 0 -2.213895 -1.194633 -1.139199 10 8 0 0.642914 0.676217 -0.972240 11 6 0 1.669118 -1.109722 0.360802 12 1 0 2.656541 -0.881774 -0.060368 13 1 0 1.584411 -0.622083 1.332049 14 1 0 1.580416 -2.193530 0.477001 15 1 0 0.364594 -1.228209 -1.451494 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6790358 2.3169585 2.0804718 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28661 -19.20903 -19.15255 -10.29248 -10.26234 Alpha occ. eigenvalues -- -10.20546 -10.18519 -1.20398 -1.01545 -0.89859 Alpha occ. eigenvalues -- -0.76610 -0.73850 -0.62621 -0.58831 -0.54088 Alpha occ. eigenvalues -- -0.51270 -0.49574 -0.46566 -0.43054 -0.42239 Alpha occ. eigenvalues -- -0.40873 -0.40817 -0.39447 -0.38218 -0.33571 Alpha occ. eigenvalues -- -0.28342 -0.26463 -0.24775 Alpha virt. eigenvalues -- -0.11407 0.06392 0.08227 0.10559 0.11286 Alpha virt. eigenvalues -- 0.13456 0.14519 0.15165 0.16489 0.17999 Alpha virt. eigenvalues -- 0.19281 0.20329 0.23941 0.25392 0.30816 Alpha virt. eigenvalues -- 0.46144 0.51303 0.52491 0.55195 0.56638 Alpha virt. eigenvalues -- 0.58178 0.59870 0.61982 0.69456 0.72465 Alpha virt. eigenvalues -- 0.73929 0.76512 0.78401 0.82576 0.83328 Alpha virt. eigenvalues -- 0.85890 0.86762 0.86907 0.88888 0.90035 Alpha virt. eigenvalues -- 0.91491 0.93396 0.95475 0.95895 1.00075 Alpha virt. eigenvalues -- 1.01242 1.05396 1.08646 1.15288 1.15601 Alpha virt. eigenvalues -- 1.24013 1.26518 1.35240 1.37919 1.42987 Alpha virt. eigenvalues -- 1.44356 1.50002 1.52806 1.56763 1.59694 Alpha virt. eigenvalues -- 1.70683 1.72952 1.74732 1.75181 1.81661 Alpha virt. eigenvalues -- 1.87093 1.89666 1.93602 1.98880 2.01539 Alpha virt. eigenvalues -- 2.10804 2.11806 2.18041 2.19816 2.22418 Alpha virt. eigenvalues -- 2.23099 2.26493 2.29771 2.31987 2.34227 Alpha virt. eigenvalues -- 2.37471 2.45021 2.52305 2.54590 2.59551 Alpha virt. eigenvalues -- 2.63630 2.74967 2.77338 2.85117 2.93206 Alpha virt. eigenvalues -- 2.99752 3.60019 3.88260 3.99264 4.17469 Alpha virt. eigenvalues -- 4.26111 4.43575 4.47842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036051 0.162435 -0.022454 -0.092186 -0.023090 -0.024297 2 C 0.162435 4.827797 0.376406 -0.019510 0.316894 0.350080 3 O -0.022454 0.376406 8.109562 0.043018 -0.066355 -0.047669 4 O -0.092186 -0.019510 0.043018 8.133077 0.000156 0.002223 5 C -0.023090 0.316894 -0.066355 0.000156 5.270222 -0.092931 6 H -0.024297 0.350080 -0.047669 0.002223 -0.092931 0.669010 7 H 0.002839 -0.026334 -0.000416 -0.000144 0.367481 0.000074 8 H -0.006403 -0.022872 0.000990 0.001208 0.363554 0.004996 9 H -0.001690 -0.018907 0.003553 0.000009 0.331267 0.005663 10 O 0.258661 -0.040483 -0.029037 0.089737 -0.002057 0.000902 11 C 0.347898 -0.029701 -0.013884 0.009427 0.002606 -0.004279 12 H -0.031006 0.002627 0.000187 0.001502 -0.000113 0.000330 13 H -0.029063 -0.005430 0.012407 0.005045 0.000920 -0.004185 14 H -0.026899 -0.001380 0.000126 0.000666 -0.000046 0.001895 15 H 0.353581 -0.017000 0.001468 0.004980 0.000577 0.000928 7 8 9 10 11 12 1 C 0.002839 -0.006403 -0.001690 0.258661 0.347898 -0.031006 2 C -0.026334 -0.022872 -0.018907 -0.040483 -0.029701 0.002627 3 O -0.000416 0.000990 0.003553 -0.029037 -0.013884 0.000187 4 O -0.000144 0.001208 0.000009 0.089737 0.009427 0.001502 5 C 0.367481 0.363554 0.331267 -0.002057 0.002606 -0.000113 6 H 0.000074 0.004996 0.005663 0.000902 -0.004279 0.000330 7 H 0.538886 -0.024303 -0.028314 0.000154 -0.000060 0.000002 8 H -0.024303 0.524970 -0.024447 0.003087 0.000124 0.000002 9 H -0.028314 -0.024447 0.597193 0.000408 -0.000027 -0.000002 10 O 0.000154 0.003087 0.000408 7.899043 -0.037786 -0.002421 11 C -0.000060 0.000124 -0.000027 -0.037786 5.145546 0.365312 12 H 0.000002 0.000002 -0.000002 -0.002421 0.365312 0.535218 13 H -0.000011 -0.000015 -0.000039 -0.002695 0.370045 -0.024588 14 H -0.000001 -0.000005 -0.000006 0.002360 0.360228 -0.025309 15 H -0.000070 0.000071 0.001679 -0.033183 -0.045443 -0.000225 13 14 15 1 C -0.029063 -0.026899 0.353581 2 C -0.005430 -0.001380 -0.017000 3 O 0.012407 0.000126 0.001468 4 O 0.005045 0.000666 0.004980 5 C 0.000920 -0.000046 0.000577 6 H -0.004185 0.001895 0.000928 7 H -0.000011 -0.000001 -0.000070 8 H -0.000015 -0.000005 0.000071 9 H -0.000039 -0.000006 0.001679 10 O -0.002695 0.002360 -0.033183 11 C 0.370045 0.360228 -0.045443 12 H -0.024588 -0.025309 -0.000225 13 H 0.479485 -0.024269 0.003977 14 H -0.024269 0.553226 -0.001942 15 H 0.003977 -0.001942 0.557149 Mulliken charges: 1 1 C 0.095622 2 C 0.145379 3 O -0.367901 4 O -0.179208 5 C -0.469085 6 H 0.137259 7 H 0.170218 8 H 0.179044 9 H 0.133661 10 O -0.106693 11 C -0.470005 12 H 0.178485 13 H 0.218417 14 H 0.161356 15 H 0.173453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269076 2 C 0.282638 3 O -0.367901 4 O -0.179208 5 C 0.013837 10 O -0.106693 11 C 0.088252 Electronic spatial extent (au): = 716.7759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2284 Y= -3.9788 Z= -1.6723 Tot= 4.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6226 YY= -42.8541 ZZ= -42.9001 XY= -1.3050 XZ= 0.5814 YZ= -0.8521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8363 YY= -1.3952 ZZ= -1.4412 XY= -1.3050 XZ= 0.5814 YZ= -0.8521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4680 YYY= 3.2357 ZZZ= -2.4827 XYY= 1.1487 XXY= 0.6925 XXZ= 0.5817 XZZ= 3.1243 YZZ= -0.0263 YYZ= -0.9079 XYZ= 1.4984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.3014 YYYY= -237.5870 ZZZZ= -174.0249 XXXY= 1.6388 XXXZ= -11.7998 YYYX= 0.5892 YYYZ= 0.3285 ZZZX= -2.9039 ZZZY= 1.0623 XXYY= -122.9804 XXZZ= -110.2991 YYZZ= -66.3560 XXYZ= -1.9103 YYXZ= 0.1971 ZZXY= 2.6066 N-N= 3.325781936075D+02 E-N=-1.560615642214D+03 KE= 3.793165357412D+02 B after Tr= -0.026143 -0.011308 -0.004628 Rot= 0.999984 0.000852 -0.004798 -0.002847 Ang= 0.65 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,1,B3,3,A2,2,D1,0 C,2,B4,3,A3,4,D2,0 H,2,B5,3,A4,5,D3,0 H,5,B6,2,A5,6,D4,0 H,5,B7,2,A6,7,D5,0 H,5,B8,2,A7,7,D6,0 O,1,B9,9,A8,8,D7,0 C,1,B10,10,A9,9,D8,0 H,11,B11,1,A10,10,D9,0 H,11,B12,1,A11,12,D10,0 H,11,B13,1,A12,12,D11,0 H,1,B14,10,A13,11,D12,0 Variables: B1=1.8938077 B2=1.27996858 B3=2.20077067 B4=1.52537574 B5=1.10861084 B6=1.09627128 B7=1.09342311 B8=1.09612324 B9=1.34701143 B10=1.50622336 B11=1.09742793 B12=1.09008607 B13=1.09362285 B14=1.09052978 A1=101.80437292 A2=52.61617486 A3=119.12522234 A4=115.97705954 A5=108.87387646 A6=110.28080357 A7=112.03966155 A8=99.28288851 A9=118.50502403 A10=109.00195034 A11=110.8915874 A12=109.64309693 A13=108.46046642 D1=155.63903632 D2=-97.47641688 D3=-143.4379798 D4=75.62499106 D5=118.22849816 D6=-119.51458304 D7=-17.83733746 D8=-158.85523425 D9=-53.93096832 D10=119.50512661 D11=-118.80462555 D12=-138.11634977 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FTS\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C4H8O3 trans-2-butene molozonide opening TS\\0,1\C,0.0106315403, 0.0076111886,0.0010321085\C,0.003983432,0.0068294711,1.8948279754\O,1. 2556232742,0.035594329,2.161079471\O,2.0409255676,0.7757969145,0.36323 15151\C,-0.8792661535,1.1630323186,2.3529069018\H,-0.4789534622,-0.990 1104972,1.9384243915\H,-0.9449942937,1.1471739815,3.4470910923\H,-0.43 73724312,2.1181674839,2.0562238137\H,-1.8957807289,1.0889519805,1.9495 505179\O,0.8352490502,1.0671991784,-0.1072224179\C,0.5274130031,-1.349 3035366,-0.3995027461\H,0.920675165,-1.2941827296,-1.4225641449\H,1.32 97423702,-1.6712389166,0.2645099405\H,-0.2903130744,-2.0751637816,-0.3 780105932\H,-0.9787569858,0.302739713,-0.3500586163\\Version=ES64L-G16 RevC.01\State=1-A\HF=-382.7047115\RMSD=4.906e-09\RMSF=1.684e-05\Dipole =-1.4818134,-0.5697005,-0.6091159\Quadrupole=-1.4051791,0.6243795,0.78 07997,-0.5278724,-0.9057077,1.5096351\PG=C01 [X(C4H8O3)]\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 53 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 20:41:16 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.chk" ------------------------------------------- C4H8O3 trans-2-butene molozonide opening TS ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0106315403,0.0076111886,0.0010321085 C,0,0.003983432,0.0068294711,1.8948279754 O,0,1.2556232742,0.035594329,2.161079471 O,0,2.0409255676,0.7757969145,0.3632315151 C,0,-0.8792661535,1.1630323186,2.3529069018 H,0,-0.4789534622,-0.9901104972,1.9384243915 H,0,-0.9449942937,1.1471739815,3.4470910923 H,0,-0.4373724312,2.1181674839,2.0562238137 H,0,-1.8957807289,1.0889519805,1.9495505179 O,0,0.8352490502,1.0671991784,-0.1072224179 C,0,0.5274130031,-1.3493035366,-0.3995027461 H,0,0.920675165,-1.2941827296,-1.4225641449 H,0,1.3297423702,-1.6712389166,0.2645099405 H,0,-0.2903130744,-2.0751637816,-0.3780105932 H,0,-0.9787569858,0.302739713,-0.3500586163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8938 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.347 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5062 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.28 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5254 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1086 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.3266 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 94.7518 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 105.471 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 108.5946 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 118.505 calculate D2E/DX2 analytically ! ! A5 A(10,1,15) 108.4605 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 117.9997 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.8044 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 107.5792 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 92.3627 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 119.1252 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 115.9771 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 114.6816 calculate D2E/DX2 analytically ! ! A13 A(2,5,7) 108.8739 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 110.2808 calculate D2E/DX2 analytically ! ! A15 A(2,5,9) 112.0397 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 107.9197 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 108.1017 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 109.5103 calculate D2E/DX2 analytically ! ! A19 A(1,10,4) 110.7988 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 109.002 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 110.8916 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.6431 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 108.5988 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 108.6389 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 110.0203 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -50.7997 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,5) 75.2018 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,6) -167.9598 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 70.5255 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -163.4731 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -46.6346 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -162.097 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,5) -36.0956 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,6) 80.7429 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,4) 65.8641 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,4) -44.6072 calculate D2E/DX2 analytically ! ! D12 D(15,1,10,4) 177.2764 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -158.2974 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) -38.7922 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 82.898 calculate D2E/DX2 analytically ! ! D16 D(10,1,11,12) -53.931 calculate D2E/DX2 analytically ! ! D17 D(10,1,11,13) 65.5742 calculate D2E/DX2 analytically ! ! D18 D(10,1,11,14) -172.7356 calculate D2E/DX2 analytically ! ! D19 D(15,1,11,12) 80.2439 calculate D2E/DX2 analytically ! ! D20 D(15,1,11,13) -160.251 calculate D2E/DX2 analytically ! ! D21 D(15,1,11,14) -38.5607 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,7) 176.764 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,8) -65.0075 calculate D2E/DX2 analytically ! ! D24 D(1,2,5,9) 57.2494 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,7) -68.264 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,8) 49.9645 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,9) 172.2214 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 75.625 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -166.1465 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,9) -43.8896 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010632 0.007611 0.001032 2 6 0 0.003983 0.006829 1.894828 3 8 0 1.255623 0.035594 2.161079 4 8 0 2.040926 0.775797 0.363232 5 6 0 -0.879266 1.163032 2.352907 6 1 0 -0.478953 -0.990110 1.938424 7 1 0 -0.944994 1.147174 3.447091 8 1 0 -0.437372 2.118167 2.056224 9 1 0 -1.895781 1.088952 1.949551 10 8 0 0.835249 1.067199 -0.107222 11 6 0 0.527413 -1.349304 -0.399503 12 1 0 0.920675 -1.294183 -1.422564 13 1 0 1.329742 -1.671239 0.264510 14 1 0 -0.290313 -2.075164 -0.378011 15 1 0 -0.978757 0.302740 -0.350059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893808 0.000000 3 O 2.493309 1.279969 0.000000 4 O 2.200771 2.661998 2.096868 0.000000 5 C 2.767351 1.525376 2.421914 3.554754 0.000000 6 H 2.233524 1.108611 2.027413 3.456798 2.228917 7 H 3.753285 2.147199 2.780675 4.308576 1.096271 8 H 2.979760 2.163005 2.685952 3.287878 1.093423 9 H 2.932649 2.187027 3.329513 4.255835 1.096123 10 O 1.347011 2.413212 2.527077 1.326611 3.000164 11 C 1.506223 2.716069 3.000802 2.718186 3.983257 12 H 2.132949 3.679409 3.837056 2.954462 4.850967 13 H 2.151281 2.689142 2.552597 2.550198 4.156226 14 H 2.138269 3.096304 3.645847 3.756606 4.276762 15 H 1.090530 2.468371 3.371889 3.138638 2.838314 6 7 8 9 10 6 H 0.000000 7 H 2.657302 0.000000 8 H 3.110787 1.770599 0.000000 9 H 2.515954 1.774827 1.788189 0.000000 10 O 3.185015 3.976029 2.721139 3.418964 0.000000 11 C 2.570544 4.816292 4.357150 4.163533 2.453503 12 H 3.653446 5.757993 5.058695 4.998291 2.704357 13 H 2.556816 4.821483 4.548905 4.567495 2.807446 14 H 2.564917 5.044152 4.850892 4.243430 3.348830 15 H 2.675522 3.890058 3.062527 2.597550 1.983428 11 12 13 14 15 11 C 0.000000 12 H 1.097428 0.000000 13 H 1.090086 1.776436 0.000000 14 H 1.093623 1.779752 1.789013 0.000000 15 H 2.236122 2.703382 3.098944 2.475714 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 0.606405 -0.613129 -0.584050 2 6 0 -0.954446 -0.415460 0.470075 3 8 0 -0.654583 0.596040 1.194829 4 8 0 0.876653 1.473181 0.062222 5 6 0 -2.143564 -0.321215 -0.480655 6 1 0 -0.816854 -1.409019 0.942228 7 1 0 -3.065739 -0.264388 0.109407 8 1 0 -2.074427 0.587289 -1.085150 9 1 0 -2.213895 -1.194633 -1.139199 10 8 0 0.642914 0.676217 -0.972240 11 6 0 1.669118 -1.109722 0.360802 12 1 0 2.656541 -0.881774 -0.060368 13 1 0 1.584411 -0.622083 1.332049 14 1 0 1.580416 -2.193530 0.477001 15 1 0 0.364594 -1.228209 -1.451494 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6790358 2.3169585 2.0804718 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.5781936075 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= 121 RedAO= T EigKep= 3.53D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/509248/Gau-2377.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) = -382.704711456 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 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=38587088. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.43D-15 2.08D-09 XBig12= 8.34D+01 5.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.43D-15 2.08D-09 XBig12= 3.64D+01 1.41D+00. 45 vectors produced by pass 2 Test12= 5.43D-15 2.08D-09 XBig12= 3.03D-01 6.23D-02. 45 vectors produced by pass 3 Test12= 5.43D-15 2.08D-09 XBig12= 6.11D-04 3.37D-03. 45 vectors produced by pass 4 Test12= 5.43D-15 2.08D-09 XBig12= 6.57D-07 1.05D-04. 29 vectors produced by pass 5 Test12= 5.43D-15 2.08D-09 XBig12= 5.94D-10 3.39D-06. 3 vectors produced by pass 6 Test12= 5.43D-15 2.08D-09 XBig12= 4.14D-13 8.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 48 vectors. Isotropic polarizability for W= 0.000000 58.18 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28661 -19.20903 -19.15255 -10.29248 -10.26234 Alpha occ. eigenvalues -- -10.20546 -10.18519 -1.20398 -1.01545 -0.89859 Alpha occ. eigenvalues -- -0.76610 -0.73850 -0.62621 -0.58831 -0.54088 Alpha occ. eigenvalues -- -0.51270 -0.49574 -0.46566 -0.43054 -0.42239 Alpha occ. eigenvalues -- -0.40873 -0.40817 -0.39447 -0.38218 -0.33571 Alpha occ. eigenvalues -- -0.28342 -0.26463 -0.24775 Alpha virt. eigenvalues -- -0.11407 0.06392 0.08227 0.10559 0.11286 Alpha virt. eigenvalues -- 0.13456 0.14519 0.15165 0.16489 0.17999 Alpha virt. eigenvalues -- 0.19281 0.20329 0.23941 0.25392 0.30816 Alpha virt. eigenvalues -- 0.46144 0.51303 0.52491 0.55195 0.56638 Alpha virt. eigenvalues -- 0.58178 0.59870 0.61982 0.69456 0.72465 Alpha virt. eigenvalues -- 0.73929 0.76512 0.78401 0.82576 0.83328 Alpha virt. eigenvalues -- 0.85890 0.86762 0.86907 0.88888 0.90035 Alpha virt. eigenvalues -- 0.91491 0.93396 0.95475 0.95895 1.00075 Alpha virt. eigenvalues -- 1.01242 1.05396 1.08646 1.15288 1.15601 Alpha virt. eigenvalues -- 1.24013 1.26518 1.35240 1.37919 1.42987 Alpha virt. eigenvalues -- 1.44356 1.50002 1.52806 1.56763 1.59694 Alpha virt. eigenvalues -- 1.70683 1.72952 1.74732 1.75181 1.81661 Alpha virt. eigenvalues -- 1.87093 1.89666 1.93602 1.98880 2.01539 Alpha virt. eigenvalues -- 2.10804 2.11806 2.18041 2.19816 2.22418 Alpha virt. eigenvalues -- 2.23099 2.26493 2.29771 2.31987 2.34227 Alpha virt. eigenvalues -- 2.37471 2.45021 2.52305 2.54590 2.59551 Alpha virt. eigenvalues -- 2.63630 2.74967 2.77338 2.85117 2.93206 Alpha virt. eigenvalues -- 2.99752 3.60019 3.88260 3.99264 4.17469 Alpha virt. eigenvalues -- 4.26111 4.43575 4.47842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036051 0.162435 -0.022454 -0.092186 -0.023090 -0.024297 2 C 0.162435 4.827797 0.376406 -0.019510 0.316894 0.350080 3 O -0.022454 0.376406 8.109562 0.043018 -0.066355 -0.047669 4 O -0.092186 -0.019510 0.043018 8.133078 0.000156 0.002223 5 C -0.023090 0.316894 -0.066355 0.000156 5.270222 -0.092931 6 H -0.024297 0.350080 -0.047669 0.002223 -0.092931 0.669010 7 H 0.002839 -0.026334 -0.000416 -0.000144 0.367481 0.000074 8 H -0.006403 -0.022872 0.000990 0.001208 0.363554 0.004996 9 H -0.001690 -0.018907 0.003553 0.000009 0.331267 0.005663 10 O 0.258662 -0.040483 -0.029037 0.089737 -0.002057 0.000902 11 C 0.347898 -0.029701 -0.013884 0.009427 0.002606 -0.004279 12 H -0.031006 0.002627 0.000187 0.001502 -0.000113 0.000330 13 H -0.029063 -0.005430 0.012407 0.005045 0.000920 -0.004185 14 H -0.026899 -0.001380 0.000126 0.000666 -0.000046 0.001895 15 H 0.353581 -0.017000 0.001468 0.004980 0.000577 0.000928 7 8 9 10 11 12 1 C 0.002839 -0.006403 -0.001690 0.258662 0.347898 -0.031006 2 C -0.026334 -0.022872 -0.018907 -0.040483 -0.029701 0.002627 3 O -0.000416 0.000990 0.003553 -0.029037 -0.013884 0.000187 4 O -0.000144 0.001208 0.000009 0.089737 0.009427 0.001502 5 C 0.367481 0.363554 0.331267 -0.002057 0.002606 -0.000113 6 H 0.000074 0.004996 0.005663 0.000902 -0.004279 0.000330 7 H 0.538886 -0.024303 -0.028314 0.000154 -0.000060 0.000002 8 H -0.024303 0.524970 -0.024447 0.003087 0.000124 0.000002 9 H -0.028314 -0.024447 0.597193 0.000408 -0.000027 -0.000002 10 O 0.000154 0.003087 0.000408 7.899042 -0.037786 -0.002421 11 C -0.000060 0.000124 -0.000027 -0.037786 5.145546 0.365312 12 H 0.000002 0.000002 -0.000002 -0.002421 0.365312 0.535218 13 H -0.000011 -0.000015 -0.000039 -0.002695 0.370045 -0.024588 14 H -0.000001 -0.000005 -0.000006 0.002360 0.360228 -0.025309 15 H -0.000070 0.000071 0.001679 -0.033183 -0.045443 -0.000225 13 14 15 1 C -0.029063 -0.026899 0.353581 2 C -0.005430 -0.001380 -0.017000 3 O 0.012407 0.000126 0.001468 4 O 0.005045 0.000666 0.004980 5 C 0.000920 -0.000046 0.000577 6 H -0.004185 0.001895 0.000928 7 H -0.000011 -0.000001 -0.000070 8 H -0.000015 -0.000005 0.000071 9 H -0.000039 -0.000006 0.001679 10 O -0.002695 0.002360 -0.033183 11 C 0.370045 0.360228 -0.045443 12 H -0.024588 -0.025309 -0.000225 13 H 0.479485 -0.024269 0.003977 14 H -0.024269 0.553226 -0.001942 15 H 0.003977 -0.001942 0.557149 Mulliken charges: 1 1 C 0.095622 2 C 0.145379 3 O -0.367902 4 O -0.179208 5 C -0.469085 6 H 0.137259 7 H 0.170218 8 H 0.179044 9 H 0.133661 10 O -0.106693 11 C -0.470005 12 H 0.178485 13 H 0.218417 14 H 0.161356 15 H 0.173453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269076 2 C 0.282638 3 O -0.367902 4 O -0.179208 5 C 0.013837 10 O -0.106693 11 C 0.088252 APT charges: 1 1 C 0.328549 2 C 0.434151 3 O -0.364907 4 O -0.142683 5 C -0.026801 6 H -0.071286 7 H -0.008802 8 H 0.014680 9 H -0.023172 10 O -0.206706 11 C -0.021635 12 H 0.003488 13 H 0.055474 14 H 0.015114 15 H 0.014534 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.343083 2 C 0.362865 3 O -0.364907 4 O -0.142683 5 C -0.044094 10 O -0.206706 11 C 0.052442 Electronic spatial extent (au): = 716.7759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2284 Y= -3.9788 Z= -1.6723 Tot= 4.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6226 YY= -42.8541 ZZ= -42.9001 XY= -1.3050 XZ= 0.5814 YZ= -0.8521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8363 YY= -1.3952 ZZ= -1.4412 XY= -1.3050 XZ= 0.5814 YZ= -0.8521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4680 YYY= 3.2357 ZZZ= -2.4827 XYY= 1.1487 XXY= 0.6925 XXZ= 0.5817 XZZ= 3.1243 YZZ= -0.0263 YYZ= -0.9079 XYZ= 1.4984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.3015 YYYY= -237.5870 ZZZZ= -174.0249 XXXY= 1.6388 XXXZ= -11.7999 YYYX= 0.5892 YYYZ= 0.3285 ZZZX= -2.9039 ZZZY= 1.0623 XXYY= -122.9804 XXZZ= -110.2991 YYZZ= -66.3560 XXYZ= -1.9103 YYXZ= 0.1971 ZZXY= 2.6066 N-N= 3.325781936075D+02 E-N=-1.560615640848D+03 KE= 3.793165356181D+02 Exact polarizability: 64.665 4.103 59.915 -3.415 1.303 49.955 Approx polarizability: 95.361 24.224 121.762 -18.680 4.829 93.164 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 --- -438.2862 -8.2364 -2.9835 -0.0007 -0.0005 0.0009 Low frequencies --- 2.4298 123.9567 177.3344 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.4651759 7.5496496 4.1410945 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 -- -438.2862 123.9567 177.3343 Red. masses -- 9.0126 3.3063 1.0923 Frc consts -- 1.0200 0.0299 0.0202 IR Inten -- 28.7999 0.9969 0.9871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 -0.04 0.28 0.01 -0.06 0.05 -0.02 -0.00 -0.01 2 6 0.39 -0.06 -0.33 0.02 -0.04 -0.05 -0.01 0.00 -0.00 3 8 0.18 0.14 -0.12 0.09 -0.16 0.09 0.01 0.02 -0.02 4 8 -0.24 -0.10 0.17 -0.11 -0.01 -0.10 0.04 -0.04 0.02 5 6 0.07 -0.01 0.00 0.04 0.23 -0.04 -0.02 -0.01 0.02 6 1 -0.10 0.15 0.22 -0.09 -0.12 -0.17 -0.00 0.01 0.01 7 1 0.20 0.04 0.19 0.03 0.12 -0.05 0.00 0.18 0.04 8 1 -0.01 -0.04 -0.05 0.09 0.39 0.20 0.05 -0.12 -0.14 9 1 -0.10 -0.02 0.02 0.01 0.42 -0.28 -0.13 -0.11 0.16 10 8 0.02 0.06 -0.02 -0.08 -0.08 -0.05 -0.00 -0.00 -0.00 11 6 -0.02 -0.02 -0.01 0.04 0.11 0.11 -0.01 0.03 0.00 12 1 -0.12 -0.04 -0.24 0.03 0.34 0.19 -0.02 0.54 0.26 13 1 0.18 -0.05 0.02 -0.13 0.07 0.12 -0.31 -0.34 0.16 14 1 0.00 -0.02 0.02 0.26 0.09 0.06 0.35 -0.04 -0.39 15 1 -0.12 -0.03 0.18 0.08 -0.15 0.09 -0.02 -0.00 -0.01 4 5 6 A A A Frequencies -- 183.2688 237.7434 280.1948 Red. masses -- 1.1303 2.7499 5.0695 Frc consts -- 0.0224 0.0916 0.2345 IR Inten -- 0.6505 2.3025 2.9987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.04 -0.06 0.06 -0.24 0.08 0.06 2 6 -0.01 -0.01 0.02 -0.03 0.06 0.12 0.08 -0.04 0.02 3 8 -0.00 -0.03 0.03 -0.08 0.12 0.05 0.03 -0.10 0.14 4 8 -0.04 0.01 0.00 -0.03 -0.05 0.01 0.26 0.03 -0.10 5 6 0.03 0.03 -0.03 0.15 0.02 -0.12 0.18 -0.11 -0.12 6 1 -0.02 -0.02 0.00 -0.08 0.10 0.20 0.03 -0.08 -0.02 7 1 0.05 0.60 -0.06 -0.01 -0.15 -0.34 0.08 -0.09 -0.27 8 1 0.35 -0.24 -0.40 0.20 0.10 0.01 0.24 -0.18 -0.20 9 1 -0.25 -0.21 0.32 0.40 0.10 -0.24 0.32 -0.18 -0.04 10 8 -0.03 -0.01 0.01 -0.10 -0.06 0.05 -0.12 0.06 -0.02 11 6 0.03 0.00 -0.02 0.13 -0.04 -0.13 -0.22 0.10 0.04 12 1 0.03 -0.13 -0.11 0.04 0.16 -0.25 -0.22 0.04 0.01 13 1 0.13 0.11 -0.07 0.22 -0.19 -0.05 -0.20 0.15 0.01 14 1 -0.05 0.02 0.10 0.30 -0.07 -0.27 -0.27 0.11 0.09 15 1 0.01 -0.01 -0.00 -0.16 -0.06 0.10 -0.32 0.05 0.11 7 8 9 A A A Frequencies -- 293.7162 369.7674 483.5756 Red. masses -- 3.0727 4.2482 3.5549 Frc consts -- 0.1562 0.3422 0.4898 IR Inten -- 1.6258 2.5447 8.0746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.04 -0.07 0.02 0.24 0.02 -0.01 0.05 2 6 -0.06 -0.02 -0.06 0.01 -0.02 -0.12 -0.13 0.17 -0.04 3 8 -0.06 -0.01 -0.05 -0.15 -0.09 0.05 0.28 -0.03 0.05 4 8 0.17 -0.15 0.08 0.09 0.22 -0.15 -0.01 0.04 0.02 5 6 -0.13 0.02 -0.00 -0.11 0.01 -0.00 -0.16 -0.07 -0.15 6 1 -0.12 -0.02 -0.04 -0.04 -0.07 -0.17 -0.20 0.10 -0.16 7 1 -0.07 0.03 0.08 0.01 0.06 0.19 -0.24 -0.27 -0.24 8 1 -0.16 0.04 0.01 -0.19 0.01 -0.02 -0.43 -0.23 -0.40 9 1 -0.21 0.04 -0.02 -0.28 0.01 0.02 0.18 -0.28 0.08 10 8 -0.01 -0.03 0.02 0.09 -0.01 0.04 -0.07 -0.01 0.06 11 6 0.12 0.22 -0.04 0.14 -0.13 -0.03 0.05 -0.03 0.02 12 1 0.01 0.17 -0.34 0.02 0.00 -0.23 0.03 -0.03 -0.04 13 1 0.32 0.50 -0.17 0.36 -0.37 0.11 0.11 -0.03 0.03 14 1 0.22 0.25 0.30 0.22 -0.17 -0.27 0.06 -0.03 0.01 15 1 -0.06 -0.09 0.08 -0.11 0.01 0.25 0.01 -0.01 0.05 10 11 12 A A A Frequencies -- 534.5364 586.8348 699.8593 Red. masses -- 7.0249 3.7911 3.4867 Frc consts -- 1.1826 0.7692 1.0062 IR Inten -- 7.0047 17.6647 5.9899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.05 0.11 -0.02 -0.07 -0.03 -0.20 -0.10 2 6 -0.03 0.15 0.03 0.17 0.20 -0.19 0.06 0.05 -0.07 3 8 -0.07 -0.02 0.32 -0.14 0.04 0.17 0.00 0.01 -0.04 4 8 -0.15 -0.06 0.01 0.03 -0.12 -0.01 0.00 0.17 -0.01 5 6 -0.02 -0.04 -0.02 0.02 0.01 -0.00 0.05 0.00 0.02 6 1 -0.04 0.09 -0.08 0.21 0.12 -0.36 0.14 0.02 -0.14 7 1 -0.10 -0.16 -0.13 0.22 -0.12 0.33 0.14 -0.03 0.16 8 1 -0.17 -0.15 -0.22 -0.43 -0.08 -0.19 -0.08 0.00 -0.00 9 1 0.27 -0.18 0.15 -0.02 -0.14 0.20 -0.01 -0.02 0.06 10 8 0.42 -0.06 -0.17 -0.15 0.00 -0.02 0.01 -0.12 0.24 11 6 -0.08 0.11 -0.11 0.05 -0.04 0.05 -0.09 0.02 -0.10 12 1 -0.17 0.28 -0.22 0.15 -0.17 0.22 -0.14 0.30 -0.04 13 1 -0.08 0.20 -0.15 -0.08 -0.04 0.03 -0.37 0.38 -0.30 14 1 0.16 0.10 0.02 -0.10 -0.03 0.05 0.28 0.04 0.29 15 1 -0.11 -0.07 -0.05 0.12 -0.05 -0.05 -0.11 0.05 -0.25 13 14 15 A A A Frequencies -- 877.7954 926.2491 941.3086 Red. masses -- 2.2203 2.2035 1.1692 Frc consts -- 1.0080 1.1138 0.6104 IR Inten -- 6.7182 17.8199 14.4477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.08 0.08 0.03 0.05 -0.02 -0.04 0.00 2 6 0.08 -0.08 0.04 0.11 -0.03 0.04 -0.04 -0.02 -0.02 3 8 0.00 0.06 0.09 0.02 0.05 0.06 -0.01 -0.01 0.01 4 8 0.03 0.03 -0.01 -0.01 -0.03 -0.05 0.01 -0.01 -0.04 5 6 -0.13 -0.04 -0.08 -0.11 -0.05 -0.10 0.06 0.03 0.02 6 1 -0.16 0.09 0.43 0.20 0.05 0.17 -0.51 0.04 0.24 7 1 -0.16 0.10 -0.15 -0.08 0.13 -0.06 0.12 -0.09 0.13 8 1 0.09 0.04 0.05 0.05 0.06 0.07 -0.13 -0.02 -0.07 9 1 -0.26 0.11 -0.27 -0.36 0.12 -0.30 0.11 -0.07 0.15 10 8 -0.01 0.10 -0.04 0.01 -0.08 0.08 -0.00 0.04 0.02 11 6 0.10 -0.09 0.03 -0.10 0.11 -0.07 -0.02 0.00 0.01 12 1 0.17 0.02 0.28 -0.10 -0.07 -0.16 -0.09 0.02 -0.15 13 1 -0.23 0.15 -0.11 0.07 -0.14 0.06 0.11 -0.04 0.04 14 1 0.24 -0.06 0.36 -0.33 0.09 -0.38 0.05 -0.01 -0.05 15 1 0.05 0.09 -0.25 0.47 0.01 -0.04 0.65 0.09 -0.29 16 17 18 A A A Frequencies -- 976.5532 1040.9515 1086.4933 Red. masses -- 1.2018 1.5579 2.5659 Frc consts -- 0.6752 0.9946 1.7846 IR Inten -- 16.5301 20.9321 20.8632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.04 0.01 0.04 0.09 -0.12 0.01 2 6 0.01 0.03 -0.03 0.01 -0.01 -0.05 0.07 -0.03 -0.06 3 8 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 4 8 0.01 -0.01 -0.01 -0.01 -0.04 -0.07 0.06 0.14 0.15 5 6 -0.04 -0.01 0.07 -0.04 0.04 0.08 -0.06 0.05 0.07 6 1 0.45 -0.03 -0.29 -0.11 -0.01 0.01 -0.22 0.07 0.26 7 1 -0.29 0.08 -0.33 -0.27 -0.03 -0.29 -0.28 -0.06 -0.28 8 1 0.31 -0.04 0.06 0.15 -0.08 -0.08 0.09 -0.09 -0.13 9 1 0.23 0.04 -0.03 0.37 -0.03 0.12 0.35 -0.03 0.11 10 8 -0.01 0.03 0.00 0.03 -0.00 0.08 -0.05 -0.05 -0.13 11 6 -0.01 -0.04 0.06 0.08 0.06 -0.07 -0.05 0.04 -0.05 12 1 -0.16 0.09 -0.22 0.33 -0.21 0.41 -0.03 -0.03 -0.04 13 1 0.20 -0.00 0.06 -0.32 -0.05 -0.05 -0.04 -0.04 -0.01 14 1 0.21 -0.06 0.06 -0.35 0.09 -0.05 -0.16 0.03 -0.18 15 1 0.36 0.04 -0.18 0.01 0.16 -0.08 0.15 -0.52 0.27 19 20 21 A A A Frequencies -- 1120.8296 1152.2687 1188.4702 Red. masses -- 2.0836 2.2591 1.5674 Frc consts -- 1.5422 1.7673 1.3044 IR Inten -- 24.9419 2.5273 7.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.00 0.17 0.07 0.15 -0.04 -0.01 0.12 2 6 0.15 -0.11 0.11 -0.03 0.04 -0.09 -0.04 -0.03 0.08 3 8 -0.03 -0.00 -0.04 0.00 -0.01 0.02 0.00 0.02 -0.01 4 8 -0.02 -0.04 -0.04 -0.01 -0.06 -0.04 0.01 0.01 0.04 5 6 -0.07 0.15 -0.03 -0.00 -0.06 0.05 0.02 0.03 -0.05 6 1 0.04 -0.15 0.07 -0.28 0.12 0.14 0.39 -0.18 -0.34 7 1 -0.17 -0.24 -0.15 -0.07 0.11 -0.08 0.11 -0.06 0.12 8 1 -0.42 -0.09 -0.44 0.27 -0.00 0.17 -0.21 0.02 -0.08 9 1 0.27 -0.12 0.26 0.02 0.06 -0.10 -0.06 -0.05 0.07 10 8 0.01 0.01 0.03 -0.01 0.05 -0.01 -0.01 0.01 -0.06 11 6 -0.05 -0.05 0.02 -0.09 -0.10 -0.10 0.01 -0.03 -0.10 12 1 -0.17 0.17 -0.16 -0.16 0.32 -0.05 0.12 0.04 0.22 13 1 0.08 0.11 -0.05 -0.27 0.35 -0.34 -0.33 0.13 -0.21 14 1 0.22 -0.05 0.10 0.24 -0.07 0.27 -0.05 0.00 0.17 15 1 -0.20 0.14 0.03 -0.03 0.06 0.23 0.54 -0.08 0.00 22 23 24 A A A Frequencies -- 1241.9499 1331.8990 1412.4483 Red. masses -- 3.3783 1.4143 1.2687 Frc consts -- 3.0701 1.4782 1.4913 IR Inten -- 12.1088 10.2092 3.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.26 0.03 -0.03 -0.01 0.02 -0.03 0.08 -0.05 2 6 -0.02 -0.01 0.05 -0.00 0.09 0.02 0.01 0.00 -0.00 3 8 0.00 0.01 -0.01 -0.02 -0.12 -0.05 -0.00 -0.00 0.00 4 8 -0.02 -0.07 -0.09 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 5 6 0.01 0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 6 1 0.11 -0.14 -0.25 0.51 0.48 0.67 -0.10 -0.02 -0.01 7 1 0.02 -0.01 0.01 0.07 -0.02 0.09 -0.03 0.03 -0.04 8 1 -0.05 0.01 -0.01 -0.03 0.03 -0.02 -0.03 -0.02 -0.02 9 1 -0.05 -0.01 0.01 0.07 -0.03 0.06 -0.02 0.03 -0.04 10 8 0.04 0.27 0.08 0.01 0.02 0.00 0.01 -0.02 0.04 11 6 -0.05 0.06 -0.02 0.00 -0.00 -0.01 -0.07 0.01 -0.08 12 1 -0.03 -0.15 -0.08 0.03 0.01 0.05 0.19 -0.09 0.45 13 1 0.04 -0.12 0.08 0.00 0.00 -0.01 0.43 -0.21 0.08 14 1 -0.06 0.04 -0.18 -0.01 -0.00 0.03 0.36 0.01 0.36 15 1 -0.20 -0.66 0.39 0.08 -0.07 0.03 0.17 -0.38 0.22 25 26 27 A A A Frequencies -- 1422.3670 1449.1345 1476.8753 Red. masses -- 1.2549 1.5082 2.1074 Frc consts -- 1.4958 1.8661 2.7082 IR Inten -- 6.3028 17.5027 60.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.07 -0.10 0.09 -0.01 -0.04 0.03 2 6 -0.00 -0.03 -0.01 -0.02 -0.01 -0.01 0.14 0.16 0.14 3 8 0.01 0.03 0.02 0.00 0.00 0.00 -0.03 -0.09 -0.08 4 8 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 0.00 0.02 5 6 -0.11 0.02 -0.08 0.01 0.01 0.00 -0.06 -0.07 -0.02 6 1 0.01 -0.05 -0.04 0.13 0.03 0.02 -0.43 -0.17 -0.25 7 1 0.26 -0.11 0.48 -0.02 -0.03 -0.04 0.06 0.46 0.11 8 1 0.53 0.14 0.20 -0.04 0.00 -0.01 -0.07 0.03 0.11 9 1 0.44 -0.25 0.24 -0.05 -0.01 0.03 0.31 0.06 -0.21 10 8 -0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.00 0.01 -0.03 11 6 -0.01 0.00 -0.00 -0.09 0.07 -0.05 0.01 0.00 -0.03 12 1 0.02 -0.04 0.03 0.11 -0.32 0.18 -0.03 0.22 0.02 13 1 0.05 -0.02 0.01 0.22 -0.24 0.14 0.07 -0.19 0.08 14 1 0.06 0.00 0.02 0.34 0.05 0.11 -0.23 0.05 0.23 15 1 -0.02 -0.01 0.01 -0.23 0.61 -0.32 0.02 0.16 -0.12 28 29 30 A A A Frequencies -- 1500.1836 1511.1130 1525.0034 Red. masses -- 1.0807 1.0568 1.0521 Frc consts -- 1.4330 1.4218 1.4417 IR Inten -- 5.1587 3.2731 6.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.01 2 6 -0.02 -0.03 -0.03 0.03 0.02 0.00 -0.01 -0.01 -0.00 3 8 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 -0.00 0.02 -0.01 -0.05 -0.00 -0.01 -0.00 6 1 0.08 0.03 0.03 -0.06 -0.01 -0.01 0.03 -0.01 -0.01 7 1 -0.04 -0.22 -0.06 -0.17 0.10 -0.33 0.02 0.13 0.02 8 1 0.09 0.02 0.02 -0.16 0.39 0.53 -0.09 0.01 0.01 9 1 -0.17 -0.06 0.12 -0.14 -0.37 0.47 0.10 0.01 -0.03 10 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.02 -0.02 -0.03 -0.00 -0.00 0.00 -0.03 -0.04 0.02 12 1 -0.08 0.55 0.07 0.01 -0.05 0.00 0.10 0.21 0.42 13 1 0.28 -0.25 0.12 -0.02 0.04 -0.02 0.49 0.47 -0.19 14 1 -0.50 0.07 0.36 0.05 -0.01 -0.04 -0.13 -0.06 -0.44 15 1 -0.07 0.08 -0.06 0.02 -0.02 0.01 -0.03 0.08 -0.07 31 32 33 A A A Frequencies -- 1529.3249 2924.1437 3052.7212 Red. masses -- 1.2361 1.0814 1.0364 Frc consts -- 1.7034 5.4481 5.6906 IR Inten -- 13.9024 51.5544 15.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.09 -0.06 0.01 -0.07 0.04 0.00 -0.00 0.00 3 8 0.01 0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 6 1 0.20 0.05 0.12 -0.14 0.88 -0.44 -0.01 0.03 -0.02 7 1 0.08 0.61 0.04 -0.02 0.00 0.02 0.51 -0.04 -0.34 8 1 -0.47 0.07 0.08 -0.00 -0.01 0.01 -0.04 -0.37 0.24 9 1 0.48 0.01 -0.08 0.00 -0.04 -0.02 0.03 0.52 0.39 10 8 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.05 0.07 -0.09 0.00 0.00 -0.00 0.01 0.00 -0.00 13 1 -0.04 -0.15 0.07 -0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.07 0.03 0.16 -0.00 -0.01 0.00 -0.00 -0.00 0.00 15 1 -0.05 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3060.1882 3116.8703 3132.4227 Red. masses -- 1.0424 1.1023 1.0963 Frc consts -- 5.7515 6.3094 6.3380 IR Inten -- 8.7279 18.2140 9.0567 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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.05 0.04 0.07 -0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 -0.00 0.00 0.00 0.63 -0.03 -0.40 0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 -0.01 0.05 -0.02 -0.00 -0.01 0.01 9 1 -0.00 -0.00 -0.00 -0.05 -0.53 -0.39 -0.00 -0.01 -0.01 10 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.05 0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.06 0.04 12 1 0.73 0.17 -0.32 -0.01 -0.00 0.00 0.49 0.10 -0.21 13 1 -0.04 0.15 0.29 -0.00 0.00 -0.00 0.01 -0.13 -0.22 14 1 -0.05 -0.46 0.05 -0.00 -0.01 0.00 0.06 0.79 -0.08 15 1 0.01 0.02 0.02 0.01 0.02 0.03 -0.02 -0.04 -0.06 37 38 39 A A A Frequencies -- 3148.2639 3161.3144 3186.3524 Red. masses -- 1.1018 1.0893 1.1004 Frc consts -- 6.4344 6.4140 6.5823 IR Inten -- 9.9953 10.2665 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.01 -0.02 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.08 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 1 -0.01 0.03 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 7 1 0.21 -0.03 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.06 0.74 -0.50 0.00 0.04 -0.03 0.00 0.00 -0.00 9 1 0.01 0.27 0.22 0.00 0.05 0.04 0.00 0.01 0.01 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.06 -0.06 12 1 0.01 0.00 -0.00 0.05 0.01 -0.02 -0.11 -0.04 0.04 13 1 -0.00 0.00 0.01 0.02 -0.12 -0.24 -0.07 0.39 0.78 14 1 0.00 0.01 -0.00 -0.01 -0.03 0.00 0.03 0.38 -0.05 15 1 -0.02 -0.04 -0.05 0.22 0.54 0.75 0.06 0.15 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 490.547338 778.926844 867.467280 X 0.997476 -0.043275 0.056294 Y 0.045156 0.998448 -0.032587 Z -0.054796 0.035047 0.997882 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17657 0.11120 0.09985 Rotational constants (GHZ): 3.67904 2.31696 2.08047 1 imaginary frequencies ignored. Zero-point vibrational energy 313806.1 (Joules/Mol) 75.00146 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 178.35 255.14 263.68 342.06 403.14 (Kelvin) 422.59 532.01 695.76 769.08 844.32 1006.94 1262.95 1332.67 1354.33 1405.04 1497.70 1563.22 1612.62 1657.86 1709.94 1786.89 1916.31 2032.20 2046.47 2084.98 2124.89 2158.43 2174.15 2194.14 2200.36 4207.19 4392.18 4402.93 4484.48 4506.86 4529.65 4548.43 4584.45 Zero-point correction= 0.119522 (Hartree/Particle) Thermal correction to Energy= 0.127043 Thermal correction to Enthalpy= 0.127988 Thermal correction to Gibbs Free Energy= 0.088208 Sum of electronic and zero-point Energies= -382.585189 Sum of electronic and thermal Energies= -382.577668 Sum of electronic and thermal Enthalpies= -382.576724 Sum of electronic and thermal Free Energies= -382.616503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.721 26.838 83.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.296 Vibrational 77.944 20.876 16.590 Vibration 1 0.610 1.929 3.038 Vibration 2 0.628 1.870 2.356 Vibration 3 0.631 1.863 2.295 Vibration 4 0.656 1.783 1.820 Vibration 5 0.680 1.710 1.532 Vibration 6 0.689 1.685 1.452 Vibration 7 0.742 1.534 1.081 Vibration 8 0.840 1.286 0.700 Vibration 9 0.890 1.174 0.577 Vibration 10 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.267362D-40 -40.572901 -93.422557 Total V=0 0.253252D+15 14.403553 33.165406 Vib (Bot) 0.310984D-53 -53.507262 -123.205024 Vib (Bot) 1 0.164708D+01 0.216716 0.499006 Vib (Bot) 2 0.113364D+01 0.054477 0.125437 Vib (Bot) 3 0.109469D+01 0.039290 0.090469 Vib (Bot) 4 0.825602D+00 -0.083229 -0.191643 Vib (Bot) 5 0.686101D+00 -0.163612 -0.376731 Vib (Bot) 6 0.649755D+00 -0.187250 -0.431160 Vib (Bot) 7 0.492438D+00 -0.307648 -0.708386 Vib (Bot) 8 0.344791D+00 -0.462444 -1.064816 Vib (Bot) 9 0.297925D+00 -0.525892 -1.210912 Vib (Bot) 10 0.257888D+00 -0.588569 -1.355231 Vib (V=0) 0.294572D+02 1.469191 3.382938 Vib (V=0) 1 0.222130D+01 0.346608 0.798094 Vib (V=0) 2 0.173901D+01 0.240302 0.553317 Vib (V=0) 3 0.170347D+01 0.231335 0.532668 Vib (V=0) 4 0.146520D+01 0.165898 0.381994 Vib (V=0) 5 0.134896D+01 0.129999 0.299334 Vib (V=0) 6 0.131987D+01 0.120530 0.277531 Vib (V=0) 7 0.120178D+01 0.079825 0.183804 Vib (V=0) 8 0.110736D+01 0.044287 0.101975 Vib (V=0) 9 0.108203D+01 0.034240 0.078839 Vib (V=0) 10 0.106259D+01 0.026365 0.060708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.206092D+06 5.314061 12.236078 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032459 -0.000039437 0.000017177 2 6 -0.000047986 0.000000719 -0.000011768 3 8 0.000055968 -0.000006624 0.000014627 4 8 -0.000018248 -0.000015633 0.000011173 5 6 0.000002664 -0.000004094 -0.000001677 6 1 0.000005477 0.000011998 -0.000001985 7 1 -0.000001214 -0.000000277 0.000001559 8 1 0.000000312 -0.000004760 0.000000915 9 1 -0.000003208 -0.000001245 0.000002033 10 8 0.000024269 0.000020486 -0.000024580 11 6 0.000008783 0.000023249 0.000008515 12 1 -0.000001398 -0.000001976 -0.000008533 13 1 0.000009829 0.000004796 0.000002687 14 1 -0.000004756 0.000017517 0.000003588 15 1 0.000001967 -0.000004718 -0.000013730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055968 RMS 0.000016834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057586 RMS 0.000012779 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05130 0.00150 0.00158 0.00864 0.03094 Eigenvalues --- 0.04202 0.04478 0.04561 0.04629 0.04651 Eigenvalues --- 0.05165 0.05454 0.07526 0.08057 0.08780 Eigenvalues --- 0.12318 0.12540 0.12795 0.13169 0.14739 Eigenvalues --- 0.15527 0.16344 0.18579 0.19420 0.22782 Eigenvalues --- 0.28500 0.30375 0.31122 0.33632 0.33783 Eigenvalues --- 0.33898 0.34155 0.34728 0.34971 0.35385 Eigenvalues --- 0.35845 0.41394 0.60904 0.68644 Eigenvectors required to have negative eigenvalues: R1 D11 D10 R5 A19 1 -0.70552 -0.30952 -0.21945 0.19057 -0.18294 D30 R2 D28 A9 D29 1 -0.16399 0.15651 -0.15574 0.15438 -0.14199 Angle between quadratic step and forces= 82.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047081 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57878 0.00000 0.00000 0.00056 0.00056 3.57933 R2 2.54548 0.00001 0.00000 0.00001 0.00001 2.54550 R3 2.84635 -0.00004 0.00000 -0.00013 -0.00013 2.84622 R4 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R5 2.41879 0.00006 0.00000 0.00001 0.00001 2.41880 R6 2.88254 -0.00001 0.00000 -0.00005 -0.00005 2.88249 R7 2.09497 -0.00001 0.00000 -0.00005 -0.00005 2.09492 R8 2.50693 -0.00001 0.00000 -0.00001 -0.00001 2.50692 R9 2.07165 0.00000 0.00000 0.00001 0.00001 2.07166 R10 2.06627 -0.00000 0.00000 -0.00001 -0.00001 2.06626 R11 2.07137 0.00000 0.00000 0.00000 0.00000 2.07138 R12 2.07384 0.00001 0.00000 0.00003 0.00003 2.07387 R13 2.05996 0.00001 0.00000 0.00000 0.00000 2.05997 R14 2.06665 -0.00001 0.00000 -0.00002 -0.00002 2.06663 A1 1.65373 0.00001 0.00000 -0.00004 -0.00004 1.65370 A2 1.84082 -0.00001 0.00000 -0.00016 -0.00016 1.84065 A3 1.89533 0.00001 0.00000 0.00020 0.00020 1.89553 A4 2.06830 -0.00001 0.00000 -0.00005 -0.00005 2.06825 A5 1.89299 0.00001 0.00000 0.00005 0.00005 1.89305 A6 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 A7 1.77682 -0.00000 0.00000 -0.00006 -0.00006 1.77677 A8 1.87761 0.00001 0.00000 0.00000 0.00000 1.87761 A9 1.61203 -0.00000 0.00000 -0.00017 -0.00017 1.61187 A10 2.07913 0.00000 0.00000 0.00007 0.00007 2.07920 A11 2.02418 -0.00000 0.00000 0.00004 0.00004 2.02422 A12 2.00157 -0.00000 0.00000 0.00003 0.00003 2.00160 A13 1.90021 0.00000 0.00000 -0.00001 -0.00001 1.90020 A14 1.92476 -0.00000 0.00000 -0.00000 -0.00000 1.92476 A15 1.95546 0.00000 0.00000 0.00001 0.00001 1.95547 A16 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A17 1.88673 -0.00000 0.00000 -0.00002 -0.00002 1.88671 A18 1.91132 0.00000 0.00000 0.00003 0.00003 1.91134 A19 1.93380 -0.00006 0.00000 0.00002 0.00002 1.93382 A20 1.90244 0.00001 0.00000 0.00005 0.00005 1.90249 A21 1.93542 -0.00000 0.00000 -0.00003 -0.00003 1.93539 A22 1.91363 -0.00002 0.00000 -0.00015 -0.00015 1.91348 A23 1.89541 0.00000 0.00000 0.00010 0.00010 1.89551 A24 1.89611 0.00001 0.00000 -0.00004 -0.00004 1.89606 A25 1.92022 0.00001 0.00000 0.00008 0.00008 1.92030 D1 -0.88662 0.00001 0.00000 -0.00003 -0.00003 -0.88665 D2 1.31252 0.00001 0.00000 0.00002 0.00002 1.31254 D3 -2.93145 0.00001 0.00000 -0.00001 -0.00001 -2.93146 D4 1.23090 -0.00001 0.00000 -0.00014 -0.00014 1.23076 D5 -2.85314 -0.00000 0.00000 -0.00009 -0.00009 -2.85323 D6 -0.81393 -0.00001 0.00000 -0.00013 -0.00013 -0.81405 D7 -2.82913 -0.00001 0.00000 -0.00011 -0.00011 -2.82924 D8 -0.62999 -0.00000 0.00000 -0.00007 -0.00007 -0.63005 D9 1.40923 -0.00000 0.00000 -0.00010 -0.00010 1.40913 D10 1.14955 -0.00002 0.00000 -0.00004 -0.00004 1.14950 D11 -0.77854 -0.00000 0.00000 0.00019 0.00019 -0.77836 D12 3.09406 -0.00000 0.00000 0.00017 0.00017 3.09423 D13 -2.76281 0.00000 0.00000 -0.00123 -0.00123 -2.76404 D14 -0.67705 0.00000 0.00000 -0.00110 -0.00110 -0.67815 D15 1.44684 0.00000 0.00000 -0.00111 -0.00111 1.44573 D16 -0.94127 -0.00001 0.00000 -0.00140 -0.00140 -0.94267 D17 1.14448 -0.00000 0.00000 -0.00126 -0.00126 1.14322 D18 -3.01480 -0.00000 0.00000 -0.00128 -0.00128 -3.01609 D19 1.40052 -0.00001 0.00000 -0.00136 -0.00136 1.39916 D20 -2.79691 -0.00001 0.00000 -0.00123 -0.00123 -2.79814 D21 -0.67301 -0.00001 0.00000 -0.00125 -0.00125 -0.67426 D22 3.08511 -0.00000 0.00000 0.00001 0.00001 3.08512 D23 -1.13459 -0.00000 0.00000 -0.00001 -0.00001 -1.13460 D24 0.99919 -0.00000 0.00000 0.00003 0.00003 0.99922 D25 -1.19143 0.00000 0.00000 -0.00003 -0.00003 -1.19146 D26 0.87204 0.00000 0.00000 -0.00004 -0.00004 0.87201 D27 3.00583 0.00000 0.00000 0.00000 0.00000 3.00583 D28 1.31991 -0.00000 0.00000 0.00019 0.00019 1.32010 D29 -2.89980 -0.00000 0.00000 0.00018 0.00018 -2.89962 D30 -0.76602 0.00000 0.00000 0.00022 0.00022 -0.76580 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-2.562410D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8941 -DE/DX = 0.0 ! ! R2 R(1,10) 1.347 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5062 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.28 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.5253 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1086 -DE/DX = 0.0 ! ! R8 R(4,10) 1.3266 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0934 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0961 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,10) 94.7498 -DE/DX = 0.0 ! ! A2 A(2,1,11) 105.4617 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.6059 -DE/DX = 0.0 ! ! A4 A(10,1,11) 118.5021 -DE/DX = 0.0 ! ! A5 A(10,1,15) 108.4636 -DE/DX = 0.0 ! ! A6 A(11,1,15) 118.0001 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.8012 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.5792 -DE/DX = 0.0 ! ! A9 A(1,2,6) 92.3531 -DE/DX = 0.0 ! ! A10 A(3,2,5) 119.1291 -DE/DX = 0.0 ! ! A11 A(3,2,6) 115.9792 -DE/DX = 0.0 ! ! A12 A(5,2,6) 114.6831 -DE/DX = 0.0 ! ! A13 A(2,5,7) 108.8734 -DE/DX = 0.0 ! ! A14 A(2,5,8) 110.2805 -DE/DX = 0.0 ! ! A15 A(2,5,9) 112.0402 -DE/DX = 0.0 ! ! A16 A(7,5,8) 107.9195 -DE/DX = 0.0 ! ! A17 A(7,5,9) 108.1005 -DE/DX = 0.0 ! ! A18 A(8,5,9) 109.5118 -DE/DX = 0.0 ! ! A19 A(1,10,4) 110.7999 -DE/DX = -0.0001 ! ! A20 A(1,11,12) 109.0046 -DE/DX = 0.0 ! ! A21 A(1,11,13) 110.8899 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.6343 -DE/DX = 0.0 ! ! A23 A(12,11,13) 108.6045 -DE/DX = 0.0 ! ! A24 A(12,11,14) 108.6365 -DE/DX = 0.0 ! ! A25 A(13,11,14) 110.0252 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -50.8012 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) 75.203 -DE/DX = 0.0 ! ! D3 D(10,1,2,6) -167.9606 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 70.5175 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -163.4782 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -46.6418 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -162.1036 -DE/DX = 0.0 ! ! D8 D(15,1,2,5) -36.0994 -DE/DX = 0.0 ! ! D9 D(15,1,2,6) 80.737 -DE/DX = 0.0 ! ! D10 D(2,1,10,4) 65.8617 -DE/DX = 0.0 ! ! D11 D(11,1,10,4) -44.5966 -DE/DX = 0.0 ! ! D12 D(15,1,10,4) 177.2861 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -158.3678 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -38.8551 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 82.8342 -DE/DX = 0.0 ! ! D16 D(10,1,11,12) -54.011 -DE/DX = 0.0 ! ! D17 D(10,1,11,13) 65.5017 -DE/DX = 0.0 ! ! D18 D(10,1,11,14) -172.809 -DE/DX = 0.0 ! ! D19 D(15,1,11,12) 80.1659 -DE/DX = 0.0 ! ! D20 D(15,1,11,13) -160.3214 -DE/DX = 0.0 ! ! D21 D(15,1,11,14) -38.6321 -DE/DX = 0.0 ! ! D22 D(1,2,5,7) 176.7643 -DE/DX = 0.0 ! ! D23 D(1,2,5,8) -65.0079 -DE/DX = 0.0 ! ! D24 D(1,2,5,9) 57.2512 -DE/DX = 0.0 ! ! D25 D(3,2,5,7) -68.2655 -DE/DX = 0.0 ! ! D26 D(3,2,5,8) 49.9623 -DE/DX = 0.0 ! ! D27 D(3,2,5,9) 172.2214 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 75.636 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -166.1362 -DE/DX = 0.0 ! ! D30 D(6,2,5,9) -43.8771 -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 0.170040D+01 0.432198D+01 0.144166D+02 x -0.148181D+01 -0.376640D+01 -0.125633D+02 y -0.569700D+00 -0.144803D+01 -0.483012D+01 z -0.609116D+00 -0.154822D+01 -0.516430D+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 0.581783D+02 0.862114D+01 0.959231D+01 aniso 0.161139D+02 0.238784D+01 0.265683D+01 xx 0.607678D+02 0.900486D+01 0.100193D+02 yx 0.365752D+01 0.541988D+00 0.603043D+00 yy 0.511701D+02 0.758263D+01 0.843681D+01 zx -0.555829D+01 -0.823653D+00 -0.916438D+00 zy 0.214659D+01 0.318092D+00 0.353925D+00 zz 0.625972D+02 0.927594D+01 0.103209D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00406575 -0.00822209 -0.02302563 6 -3.11986643 1.18945688 -1.29356250 8 -2.52725553 1.81661322 -3.55321571 8 0.78700557 -0.28582952 -4.09807220 6 -5.07976132 -0.88365033 -0.88114381 1 -3.18901998 2.74912056 0.10342351 1 -6.92998554 -0.19009564 -1.50355544 1 -4.61103504 -2.54775370 -2.01274810 1 -5.23229256 -1.42354167 1.11280616 8 0.43890855 -1.57862663 -1.97858781 6 1.64542114 2.30039280 0.25618054 1 3.63544413 1.71685786 0.26620376 1 1.35113354 3.60481871 -1.31076555 1 1.22363136 3.24013173 2.04783250 1 -0.36192003 -1.14404420 1.65711423 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170040D+01 0.432198D+01 0.144166D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170040D+01 0.432198D+01 0.144166D+02 Dipole polarizability, Alpha (dipole orientation). 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MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 11 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 57.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 20:42:14 2020.