Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556234/Gau-11245.inp" -scrdir="/scratch/webmo-13362/556234/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11246. 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 22-Dec-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; ------------------- C10H12O4 D-A Exo TS ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 C 5 B6 4 A5 3 D4 0 O 7 B7 5 A6 4 D5 0 H 8 B8 7 A7 5 D6 0 H 7 B9 5 A8 4 D7 0 H 7 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 C 2 B17 1 A16 15 D15 0 C 18 B18 2 A17 1 D16 0 C 19 B19 18 A18 2 D17 0 O 20 B20 19 A19 18 D18 0 O 20 B21 19 A20 18 D19 0 C 18 B22 19 A21 20 D20 0 O 23 B23 18 A22 19 D21 0 H 19 B24 18 A23 23 D22 0 H 18 B25 19 A24 20 D23 0 Variables: B1 1.50713 B2 1.40169 B3 1.39315 B4 1.39505 B5 1.0873 B6 1.49872 B7 1.42164 B8 0.9961 B9 1.09771 B10 1.1029 B11 1.0905 B12 1.08972 B13 1.08886 B14 1.09336 B15 1.09576 B16 1.09837 B17 3.01161 B18 1.40583 B19 1.48054 B20 1.20273 B21 1.39798 B22 1.47889 B23 1.20324 B24 1.08105 B25 1.08116 A1 121.63272 A2 124.02369 A3 123.0571 A4 117.69798 A5 123.41119 A6 115.22162 A7 110.48228 A8 108.99506 A9 107.92677 A10 117.40726 A11 117.57566 A12 115.2786 A13 111.14273 A14 111.68989 A15 110.32155 A16 132.37577 A17 43.56564 A18 106.91941 A19 130.36124 A20 107.7993 A21 107.20478 A22 130.76341 A23 126.17854 A24 125.60332 D1 175.58096 D2 -1.06464 D3 32.90767 D4 -176.27218 D5 18.64426 D6 -180. D7 141.58951 D8 -103.27699 D9 -171.31799 D10 5.81779 D11 -153.14491 D12 -172.32426 D13 -51.37363 D14 67.94597 D15 -63.46968 D16 6.95098 D17 106.7488 D18 169.31529 D19 -9.50236 D20 2.53442 D21 -179.41813 D22 149.62127 D23 -148.54853 Add virtual bond connecting atoms C18 and C5 Dist= 4.27D+00. Add virtual bond connecting atoms C19 and C2 Dist= 4.19D+00. Add virtual bond connecting atoms O24 and H10 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 estimate D2E/DX2 ! ! R2 R(1,15) 1.0934 estimate D2E/DX2 ! ! R3 R(1,16) 1.0958 estimate D2E/DX2 ! ! R4 R(1,17) 1.0984 estimate D2E/DX2 ! ! R5 R(2,3) 1.4017 estimate D2E/DX2 ! ! R6 R(2,14) 1.0889 estimate D2E/DX2 ! ! R7 R(2,19) 2.216 estimate D2E/DX2 ! ! R8 R(3,4) 1.3932 estimate D2E/DX2 ! ! R9 R(3,13) 1.0897 estimate D2E/DX2 ! ! R10 R(4,5) 1.395 estimate D2E/DX2 ! ! R11 R(4,12) 1.0905 estimate D2E/DX2 ! ! R12 R(5,6) 1.0873 estimate D2E/DX2 ! ! R13 R(5,7) 1.4987 estimate D2E/DX2 ! ! R14 R(5,18) 2.2596 estimate D2E/DX2 ! ! R15 R(7,8) 1.4216 estimate D2E/DX2 ! ! R16 R(7,10) 1.0977 estimate D2E/DX2 ! ! R17 R(7,11) 1.1029 estimate D2E/DX2 ! ! R18 R(8,9) 0.9961 estimate D2E/DX2 ! ! R19 R(10,24) 2.3235 estimate D2E/DX2 ! ! R20 R(18,19) 1.4058 estimate D2E/DX2 ! ! R21 R(18,23) 1.4789 estimate D2E/DX2 ! ! R22 R(18,26) 1.0812 estimate D2E/DX2 ! ! R23 R(19,20) 1.4805 estimate D2E/DX2 ! ! R24 R(19,25) 1.081 estimate D2E/DX2 ! ! R25 R(20,21) 1.2027 estimate D2E/DX2 ! ! R26 R(20,22) 1.398 estimate D2E/DX2 ! ! R27 R(22,23) 1.4014 estimate D2E/DX2 ! ! R28 R(23,24) 1.2032 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.1427 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.6899 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3215 estimate D2E/DX2 ! ! A4 A(15,1,16) 108.2046 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.9673 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.3578 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6327 estimate D2E/DX2 ! ! A8 A(1,2,14) 115.2786 estimate D2E/DX2 ! ! A9 A(1,2,19) 106.591 estimate D2E/DX2 ! ! A10 A(3,2,14) 117.5747 estimate D2E/DX2 ! ! A11 A(3,2,19) 98.9848 estimate D2E/DX2 ! ! A12 A(14,2,19) 87.1983 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.0237 estimate D2E/DX2 ! ! A14 A(2,3,13) 117.5757 estimate D2E/DX2 ! ! A15 A(4,3,13) 117.6416 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.0571 estimate D2E/DX2 ! ! A17 A(3,4,12) 117.4073 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.8308 estimate D2E/DX2 ! ! A19 A(4,5,6) 117.698 estimate D2E/DX2 ! ! A20 A(4,5,7) 123.4112 estimate D2E/DX2 ! ! A21 A(4,5,18) 98.3293 estimate D2E/DX2 ! ! A22 A(6,5,7) 112.9139 estimate D2E/DX2 ! ! A23 A(6,5,18) 87.0406 estimate D2E/DX2 ! ! A24 A(7,5,18) 108.0548 estimate D2E/DX2 ! ! A25 A(5,7,8) 115.2216 estimate D2E/DX2 ! ! A26 A(5,7,10) 108.9951 estimate D2E/DX2 ! ! A27 A(5,7,11) 107.9268 estimate D2E/DX2 ! ! A28 A(8,7,10) 109.0567 estimate D2E/DX2 ! ! A29 A(8,7,11) 108.9027 estimate D2E/DX2 ! ! A30 A(10,7,11) 106.3747 estimate D2E/DX2 ! ! A31 A(7,8,9) 110.4823 estimate D2E/DX2 ! ! A32 A(7,10,24) 134.2581 estimate D2E/DX2 ! ! A33 A(5,18,19) 109.5212 estimate D2E/DX2 ! ! A34 A(5,18,23) 95.3885 estimate D2E/DX2 ! ! A35 A(5,18,26) 91.3651 estimate D2E/DX2 ! ! A36 A(19,18,23) 107.2048 estimate D2E/DX2 ! ! A37 A(19,18,26) 125.6033 estimate D2E/DX2 ! ! A38 A(23,18,26) 120.5074 estimate D2E/DX2 ! ! A39 A(2,19,18) 110.5077 estimate D2E/DX2 ! ! A40 A(2,19,20) 98.9907 estimate D2E/DX2 ! ! A41 A(2,19,25) 90.2103 estimate D2E/DX2 ! ! A42 A(18,19,20) 106.9194 estimate D2E/DX2 ! ! A43 A(18,19,25) 126.1785 estimate D2E/DX2 ! ! A44 A(20,19,25) 118.4571 estimate D2E/DX2 ! ! A45 A(19,20,21) 130.3612 estimate D2E/DX2 ! ! A46 A(19,20,22) 107.7993 estimate D2E/DX2 ! ! A47 A(21,20,22) 121.829 estimate D2E/DX2 ! ! A48 A(20,22,23) 108.7206 estimate D2E/DX2 ! ! A49 A(18,23,22) 107.7988 estimate D2E/DX2 ! ! A50 A(18,23,24) 130.7634 estimate D2E/DX2 ! ! A51 A(22,23,24) 121.2778 estimate D2E/DX2 ! ! A52 A(10,24,23) 97.0896 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -172.3243 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 34.5308 estimate D2E/DX2 ! ! D3 D(15,1,2,19) -60.3047 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -51.3736 estimate D2E/DX2 ! ! D5 D(16,1,2,14) 155.4815 estimate D2E/DX2 ! ! D6 D(16,1,2,19) 60.6459 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 67.946 estimate D2E/DX2 ! ! D8 D(17,1,2,14) -85.1989 estimate D2E/DX2 ! ! D9 D(17,1,2,19) 179.9655 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 175.581 estimate D2E/DX2 ! ! D11 D(1,2,3,13) 5.8178 estimate D2E/DX2 ! ! D12 D(14,2,3,4) -31.8593 estimate D2E/DX2 ! ! D13 D(14,2,3,13) 158.3775 estimate D2E/DX2 ! ! D14 D(19,2,3,4) 59.6731 estimate D2E/DX2 ! ! D15 D(19,2,3,13) -110.0901 estimate D2E/DX2 ! ! D16 D(1,2,19,18) -174.6473 estimate D2E/DX2 ! ! D17 D(1,2,19,20) 73.4048 estimate D2E/DX2 ! ! D18 D(1,2,19,25) -45.4774 estimate D2E/DX2 ! ! D19 D(3,2,19,18) -47.6941 estimate D2E/DX2 ! ! D20 D(3,2,19,20) -159.6419 estimate D2E/DX2 ! ! D21 D(3,2,19,25) 81.4758 estimate D2E/DX2 ! ! D22 D(14,2,19,18) 69.7884 estimate D2E/DX2 ! ! D23 D(14,2,19,20) -42.1594 estimate D2E/DX2 ! ! D24 D(14,2,19,25) -161.0417 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -1.0646 estimate D2E/DX2 ! ! D26 D(2,3,4,12) -171.318 estimate D2E/DX2 ! ! D27 D(13,3,4,5) 168.6923 estimate D2E/DX2 ! ! D28 D(13,3,4,12) -1.561 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 32.9077 estimate D2E/DX2 ! ! D30 D(3,4,5,7) -176.2722 estimate D2E/DX2 ! ! D31 D(3,4,5,18) -58.1195 estimate D2E/DX2 ! ! D32 D(12,4,5,6) -156.9706 estimate D2E/DX2 ! ! D33 D(12,4,5,7) -6.1504 estimate D2E/DX2 ! ! D34 D(12,4,5,18) 112.0023 estimate D2E/DX2 ! ! D35 D(4,5,7,8) 18.6443 estimate D2E/DX2 ! ! D36 D(4,5,7,10) 141.5895 estimate D2E/DX2 ! ! D37 D(4,5,7,11) -103.277 estimate D2E/DX2 ! ! D38 D(6,5,7,8) 170.6965 estimate D2E/DX2 ! ! D39 D(6,5,7,10) -66.3582 estimate D2E/DX2 ! ! D40 D(6,5,7,11) 48.7753 estimate D2E/DX2 ! ! D41 D(18,5,7,8) -94.7817 estimate D2E/DX2 ! ! D42 D(18,5,7,10) 28.1635 estimate D2E/DX2 ! ! D43 D(18,5,7,11) 143.297 estimate D2E/DX2 ! ! D44 D(4,5,18,19) 51.1361 estimate D2E/DX2 ! ! D45 D(4,5,18,23) 161.5416 estimate D2E/DX2 ! ! D46 D(4,5,18,26) -77.6415 estimate D2E/DX2 ! ! D47 D(6,5,18,19) -66.4334 estimate D2E/DX2 ! ! D48 D(6,5,18,23) 43.9721 estimate D2E/DX2 ! ! D49 D(6,5,18,26) 164.7889 estimate D2E/DX2 ! ! D50 D(7,5,18,19) -179.5876 estimate D2E/DX2 ! ! D51 D(7,5,18,23) -69.1821 estimate D2E/DX2 ! ! D52 D(7,5,18,26) 51.6348 estimate D2E/DX2 ! ! D53 D(5,7,8,9) -180.0 estimate D2E/DX2 ! ! D54 D(10,7,8,9) 57.0876 estimate D2E/DX2 ! ! D55 D(11,7,8,9) -58.6057 estimate D2E/DX2 ! ! D56 D(5,7,10,24) 14.8324 estimate D2E/DX2 ! ! D57 D(8,7,10,24) 141.395 estimate D2E/DX2 ! ! D58 D(11,7,10,24) -101.2994 estimate D2E/DX2 ! ! D59 D(7,10,24,23) -30.0207 estimate D2E/DX2 ! ! D60 D(5,18,19,2) -1.8526 estimate D2E/DX2 ! ! D61 D(5,18,19,20) 104.8962 estimate D2E/DX2 ! ! D62 D(5,18,19,25) -108.017 estimate D2E/DX2 ! ! D63 D(23,18,19,2) -104.2144 estimate D2E/DX2 ! ! D64 D(23,18,19,20) 2.5344 estimate D2E/DX2 ! ! D65 D(23,18,19,25) 149.6213 estimate D2E/DX2 ! ! D66 D(26,18,19,2) 104.7027 estimate D2E/DX2 ! ! D67 D(26,18,19,20) -148.5485 estimate D2E/DX2 ! ! D68 D(26,18,19,25) -1.4617 estimate D2E/DX2 ! ! D69 D(5,18,23,22) -107.1262 estimate D2E/DX2 ! ! D70 D(5,18,23,24) 68.213 estimate D2E/DX2 ! ! D71 D(19,18,23,22) 5.2427 estimate D2E/DX2 ! ! D72 D(19,18,23,24) -179.4181 estimate D2E/DX2 ! ! D73 D(26,18,23,22) 158.0925 estimate D2E/DX2 ! ! D74 D(26,18,23,24) -26.5683 estimate D2E/DX2 ! ! D75 D(2,19,20,21) -75.9216 estimate D2E/DX2 ! ! D76 D(2,19,20,22) 105.2607 estimate D2E/DX2 ! ! D77 D(18,19,20,21) 169.3153 estimate D2E/DX2 ! ! D78 D(18,19,20,22) -9.5024 estimate D2E/DX2 ! ! D79 D(25,19,20,21) 19.2407 estimate D2E/DX2 ! ! D80 D(25,19,20,22) -159.5769 estimate D2E/DX2 ! ! D81 D(19,20,22,23) 12.9454 estimate D2E/DX2 ! ! D82 D(21,20,22,23) -165.9942 estimate D2E/DX2 ! ! D83 D(20,22,23,18) -11.3663 estimate D2E/DX2 ! ! D84 D(20,22,23,24) 172.7632 estimate D2E/DX2 ! ! D85 D(18,23,24,10) -33.5366 estimate D2E/DX2 ! ! D86 D(22,23,24,10) 141.2696 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= 156 maximum allowed number of steps= 156. 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 1.507134 3 6 0 1.193442 0.000000 2.242284 4 6 0 1.253362 0.088966 3.631300 5 6 0 0.119979 0.209621 4.435694 6 1 0 -0.790280 -0.283718 4.103635 7 6 0 0.178461 0.386863 5.922748 8 8 0 1.428194 0.835448 6.430675 9 1 0 1.388470 0.928725 7.421600 10 1 0 -0.606488 1.090059 6.229897 11 1 0 -0.070611 -0.580620 6.389994 12 1 0 2.236192 0.225464 4.083623 13 1 0 2.126940 0.097912 1.688673 14 1 0 -0.878404 -0.444774 1.972097 15 1 0 -1.010624 0.136206 -0.394367 16 1 0 0.635589 0.795437 -0.404975 17 1 0 0.386747 -0.954639 -0.381450 18 6 0 -0.718982 2.105420 3.536929 19 6 0 -0.796238 1.968824 2.139884 20 6 0 -2.223297 1.759514 1.805678 21 8 0 -2.782790 1.764579 0.741017 22 8 0 -2.917480 1.558814 3.002414 23 6 0 -2.085506 1.919350 4.070879 24 8 0 -2.499841 1.957787 5.199877 25 1 0 -0.164282 2.461975 1.414560 26 1 0 0.001750 2.708493 4.071484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507134 0.000000 3 C 2.540106 1.401695 0.000000 4 C 3.842548 2.467978 1.393152 0.000000 5 C 4.442265 2.938504 2.450982 1.395049 0.000000 6 H 4.188659 2.728893 2.735009 2.130367 1.087299 7 C 5.938052 4.436120 3.837404 2.548507 1.498721 8 O 6.640127 5.194128 4.277348 2.902464 2.466380 9 H 7.607268 6.145835 5.265537 3.884562 3.322922 10 H 6.353556 4.884726 4.508773 3.348721 2.126520 11 H 6.416707 4.917767 4.374751 3.132354 2.116623 12 H 4.661263 3.419019 2.128073 1.090497 2.145358 13 H 2.717550 2.136917 1.089720 2.130028 3.403894 14 H 2.204220 1.088856 2.136204 2.753590 2.737574 15 H 1.093362 2.157689 3.439242 4.618860 4.961164 16 H 1.095764 2.166300 2.819912 4.143943 4.903174 17 H 1.098368 2.151199 2.906213 4.235835 4.963018 18 C 4.178468 3.011611 3.125102 2.822256 2.259577 19 C 3.014858 2.215996 2.800996 3.155796 3.033974 20 C 3.361460 2.850976 3.867896 4.267409 3.848389 21 O 3.377390 3.382986 4.601952 5.239460 4.949203 22 O 4.467223 3.630077 4.461769 4.466752 3.619499 23 C 4.960372 3.821783 4.216534 3.832958 2.814325 24 O 6.092688 4.870163 5.120607 4.476544 3.240912 25 H 2.844168 2.469186 2.930846 3.543278 3.779041 26 H 4.890084 3.729857 3.478798 2.936361 2.528041 6 7 8 9 10 6 H 0.000000 7 C 2.167328 0.000000 8 O 3.404302 1.421637 0.000000 9 H 4.150405 2.001073 0.996098 0.000000 10 H 2.538116 1.097710 2.060356 2.329386 0.000000 11 H 2.415266 1.102896 2.062358 2.339070 1.761806 12 H 3.069071 2.764541 2.556089 3.515010 3.665357 13 H 3.806291 4.669845 4.849617 5.839695 5.392467 14 H 2.139430 4.173275 5.180567 6.059892 4.534149 15 H 4.522932 6.432939 7.281344 8.214200 6.704778 16 H 4.850283 6.357357 6.881565 7.863834 6.756559 17 H 4.685245 6.448715 7.119977 8.089382 6.991224 18 C 2.456465 3.074243 3.820597 4.573470 2.880224 19 C 2.988361 4.214582 4.964225 5.809586 4.187654 20 C 3.392483 4.960128 5.964719 6.728569 4.757726 21 O 4.412802 6.125149 7.139179 7.920117 5.942986 22 O 3.022018 4.414371 5.582214 6.202211 3.997132 23 C 2.555815 3.302042 4.369161 4.927188 2.745283 24 O 3.024680 3.188047 4.266611 4.594995 2.323506 25 H 3.893819 4.974668 5.508446 6.391120 5.026447 26 H 3.095428 2.974621 3.332990 4.039040 2.765508 11 12 13 14 15 11 H 0.000000 12 H 3.360127 0.000000 13 H 5.233742 2.400832 0.000000 14 H 4.493194 3.822102 3.067071 0.000000 15 H 6.886583 5.531924 3.766276 2.440323 0.000000 16 H 6.968778 4.799408 2.663463 3.079086 1.773335 17 H 6.797170 4.974934 2.901990 2.720249 1.772782 18 C 3.971797 3.544879 3.942767 2.996265 4.406581 19 C 5.008956 4.001633 3.499839 2.420818 3.134785 20 C 5.579089 5.237307 4.658237 2.587531 2.990970 21 O 6.690801 6.223510 5.270795 3.165989 2.661065 22 O 4.915032 5.432051 5.413532 3.038709 4.147052 23 C 3.960801 4.641819 5.170806 3.383941 4.926803 24 O 3.709588 5.164975 6.098753 4.338193 6.068895 25 H 5.832761 4.229439 3.303579 3.044669 3.065570 26 H 4.024797 3.340406 4.124240 3.889112 5.252180 16 17 18 19 20 16 H 0.000000 17 H 1.767835 0.000000 18 C 4.369157 5.093162 0.000000 19 C 3.146947 4.037724 1.405832 0.000000 20 C 3.740276 4.354593 2.319449 1.480541 0.000000 21 O 3.733343 4.324354 3.491791 2.438223 1.202731 22 O 4.981702 5.355922 2.327634 2.326314 1.397980 23 C 5.357313 5.847655 1.478888 2.322369 2.275009 24 O 6.526587 6.925736 2.441034 3.502276 3.411212 25 H 2.593811 3.899043 2.222448 1.081046 2.210423 26 H 4.909198 5.778874 1.081157 2.216974 3.314404 21 22 23 24 25 21 O 0.000000 22 O 2.274730 0.000000 23 C 3.405604 1.401351 0.000000 24 O 4.472004 2.272101 1.203240 0.000000 25 H 2.792241 3.304101 3.322886 4.476344 0.000000 26 H 4.442595 3.314601 2.231454 2.845134 2.673496 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.646786 2.188228 -0.239698 2 6 0 -1.255996 1.633503 -0.411262 3 6 0 -0.125762 2.331512 0.036066 4 6 0 1.172364 1.828530 -0.016363 5 6 0 1.476955 0.557869 -0.505045 6 1 0 0.861122 0.165151 -1.310490 7 6 0 2.858705 -0.022415 -0.490860 8 8 0 3.768547 0.601394 0.405856 9 1 0 4.661280 0.162108 0.358237 10 1 0 2.794769 -1.091563 -0.250437 11 1 0 3.264643 0.042402 -1.514281 12 1 0 1.952124 2.397779 0.490700 13 1 0 -0.290206 3.248480 0.601414 14 1 0 -1.127739 0.951247 -1.250122 15 1 0 -3.403053 1.451366 -0.523484 16 1 0 -2.836646 2.492243 0.795786 17 1 0 -2.784227 3.075623 -0.872195 18 6 0 0.194618 -0.652335 0.908003 19 6 0 -1.114081 -0.138858 0.911324 20 6 0 -1.947827 -1.079082 0.128478 21 8 0 -3.142486 -1.143597 0.005230 22 8 0 -1.091964 -1.991901 -0.494905 23 6 0 0.183269 -1.873511 0.073910 24 8 0 1.065504 -2.642769 -0.204822 25 1 0 -1.579357 0.417263 1.713139 26 1 0 0.917727 -0.537753 1.703543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9244720 0.5901563 0.3878602 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 912.2254915948 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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) = -689.094136023 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0092 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20437 -19.15789 -19.15311 -19.15158 -10.32867 Alpha occ. eigenvalues -- -10.32746 -10.24722 -10.23192 -10.23145 -10.22460 Alpha occ. eigenvalues -- -10.22398 -10.20893 -10.20770 -10.19624 -1.12588 Alpha occ. eigenvalues -- -1.06256 -1.02382 -1.02292 -0.84912 -0.81087 Alpha occ. eigenvalues -- -0.78954 -0.73158 -0.68830 -0.65844 -0.61749 Alpha occ. eigenvalues -- -0.61411 -0.57103 -0.55215 -0.52228 -0.49666 Alpha occ. eigenvalues -- -0.49057 -0.48372 -0.46719 -0.46270 -0.45755 Alpha occ. eigenvalues -- -0.44010 -0.43190 -0.42609 -0.41774 -0.40662 Alpha occ. eigenvalues -- -0.39601 -0.39112 -0.37878 -0.36690 -0.35738 Alpha occ. eigenvalues -- -0.34181 -0.32068 -0.30097 -0.28244 -0.27735 Alpha occ. eigenvalues -- -0.26047 -0.24307 Alpha virt. eigenvalues -- -0.07339 -0.04738 0.03133 0.04074 0.05008 Alpha virt. eigenvalues -- 0.08565 0.09224 0.09890 0.11735 0.12361 Alpha virt. eigenvalues -- 0.13744 0.15601 0.15875 0.17225 0.17750 Alpha virt. eigenvalues -- 0.18340 0.18820 0.20084 0.20910 0.23033 Alpha virt. eigenvalues -- 0.24348 0.24936 0.25637 0.29151 0.31918 Alpha virt. eigenvalues -- 0.33696 0.36236 0.38703 0.41497 0.43091 Alpha virt. eigenvalues -- 0.46431 0.48698 0.49531 0.50775 0.52879 Alpha virt. eigenvalues -- 0.53572 0.54397 0.54900 0.56434 0.56843 Alpha virt. eigenvalues -- 0.58565 0.59512 0.59902 0.62294 0.64329 Alpha virt. eigenvalues -- 0.66312 0.67231 0.68810 0.69740 0.70989 Alpha virt. eigenvalues -- 0.72951 0.74575 0.75259 0.77839 0.79311 Alpha virt. eigenvalues -- 0.80156 0.80527 0.81334 0.82473 0.82606 Alpha virt. eigenvalues -- 0.85024 0.86060 0.87114 0.88257 0.88776 Alpha virt. eigenvalues -- 0.89980 0.91012 0.91538 0.93360 0.94912 Alpha virt. eigenvalues -- 0.95217 0.97904 0.98255 0.99299 1.00967 Alpha virt. eigenvalues -- 1.02027 1.03113 1.06218 1.07673 1.08804 Alpha virt. eigenvalues -- 1.09382 1.14514 1.15305 1.17111 1.17855 Alpha virt. eigenvalues -- 1.21100 1.22447 1.25901 1.28663 1.30894 Alpha virt. eigenvalues -- 1.33466 1.34525 1.35153 1.38070 1.39347 Alpha virt. eigenvalues -- 1.43973 1.48063 1.49426 1.49584 1.50437 Alpha virt. eigenvalues -- 1.52845 1.57500 1.62695 1.64142 1.67511 Alpha virt. eigenvalues -- 1.70150 1.71041 1.74902 1.76310 1.77038 Alpha virt. eigenvalues -- 1.78120 1.80179 1.80847 1.81362 1.82683 Alpha virt. eigenvalues -- 1.84652 1.85413 1.88160 1.89481 1.90160 Alpha virt. eigenvalues -- 1.92195 1.95050 1.95664 1.96721 2.01631 Alpha virt. eigenvalues -- 2.03893 2.04979 2.05631 2.07555 2.09660 Alpha virt. eigenvalues -- 2.13225 2.13685 2.14550 2.17007 2.19426 Alpha virt. eigenvalues -- 2.22075 2.24855 2.28250 2.30792 2.31804 Alpha virt. eigenvalues -- 2.34221 2.36286 2.37127 2.37348 2.38509 Alpha virt. eigenvalues -- 2.41277 2.44371 2.47240 2.48850 2.55471 Alpha virt. eigenvalues -- 2.59442 2.60962 2.64807 2.66259 2.68099 Alpha virt. eigenvalues -- 2.70109 2.71426 2.77357 2.78933 2.82312 Alpha virt. eigenvalues -- 2.82778 2.90457 2.94585 3.00026 3.02423 Alpha virt. eigenvalues -- 3.10504 3.13869 3.23115 3.77604 4.06226 Alpha virt. eigenvalues -- 4.11593 4.13080 4.19088 4.23285 4.24437 Alpha virt. eigenvalues -- 4.28268 4.35395 4.48300 4.51356 4.52167 Alpha virt. eigenvalues -- 4.68139 4.88067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114639 0.362271 -0.036572 0.004704 0.000317 -0.000058 2 C 0.362271 5.003076 0.521401 -0.035959 -0.022759 0.005988 3 C -0.036572 0.521401 4.880280 0.529840 -0.038920 -0.011259 4 C 0.004704 -0.035959 0.529840 4.867120 0.510230 -0.038879 5 C 0.000317 -0.022759 -0.038920 0.510230 5.094009 0.360735 6 H -0.000058 0.005988 -0.011259 -0.038879 0.360735 0.562400 7 C -0.000007 0.000360 0.004990 -0.030077 0.351632 -0.042498 8 O 0.000000 -0.000002 0.000347 0.004181 -0.048495 0.001959 9 H -0.000000 0.000000 -0.000005 -0.000193 0.006466 -0.000173 10 H -0.000000 0.000022 0.000005 0.004176 -0.046178 0.000342 11 H 0.000000 -0.000010 -0.000173 -0.003025 -0.038975 0.000225 12 H -0.000124 0.005490 -0.040051 0.370899 -0.053579 0.004839 13 H -0.005959 -0.062044 0.370688 -0.040850 0.005826 0.000014 14 H -0.047332 0.366504 -0.038649 -0.011854 0.005647 0.006533 15 H 0.367582 -0.024502 0.003378 -0.000120 0.000007 0.000001 16 H 0.374952 -0.034026 -0.005523 0.000033 0.000032 0.000002 17 H 0.365122 -0.031806 -0.004336 -0.000108 0.000003 -0.000001 18 C 0.001500 -0.020267 -0.024677 -0.012207 0.111440 -0.020204 19 C -0.011607 0.117655 -0.015925 -0.021063 -0.017088 -0.007729 20 C -0.001294 0.000279 0.001309 0.000217 -0.000161 0.000903 21 O -0.003078 -0.000979 0.000130 -0.000002 0.000006 -0.000009 22 O 0.000055 -0.002226 -0.000047 -0.000035 -0.001932 0.002641 23 C -0.000009 0.000157 0.000312 0.000875 0.000128 -0.001350 24 O 0.000000 0.000017 0.000004 0.000210 -0.001777 -0.000396 25 H -0.000933 -0.013256 -0.005939 -0.000009 0.000994 -0.000053 26 H -0.000024 0.000872 -0.000284 -0.003434 -0.011568 0.001736 7 8 9 10 11 12 1 C -0.000007 0.000000 -0.000000 -0.000000 0.000000 -0.000124 2 C 0.000360 -0.000002 0.000000 0.000022 -0.000010 0.005490 3 C 0.004990 0.000347 -0.000005 0.000005 -0.000173 -0.040051 4 C -0.030077 0.004181 -0.000193 0.004176 -0.003025 0.370899 5 C 0.351632 -0.048495 0.006466 -0.046178 -0.038975 -0.053579 6 H -0.042498 0.001959 -0.000173 0.000342 0.000225 0.004839 7 C 4.873877 0.241119 -0.021215 0.361511 0.350099 -0.010018 8 O 0.241119 8.260418 0.234938 -0.035340 -0.040658 0.010072 9 H -0.021215 0.234938 0.386029 -0.003767 -0.003730 -0.000369 10 H 0.361511 -0.035340 -0.003767 0.568469 -0.048459 0.000320 11 H 0.350099 -0.040658 -0.003730 -0.048459 0.642293 0.000428 12 H -0.010018 0.010072 -0.000369 0.000320 0.000428 0.552510 13 H -0.000128 0.000000 -0.000000 0.000004 0.000001 -0.007120 14 H -0.000001 0.000000 0.000000 -0.000003 -0.000002 -0.000045 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 17 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000003 18 C -0.006537 -0.000527 0.000010 -0.007630 0.001515 0.000378 19 C 0.001207 -0.000007 0.000001 0.000434 -0.000048 -0.000145 20 C 0.000020 -0.000000 0.000000 0.000009 -0.000003 0.000003 21 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 22 O -0.000059 -0.000000 0.000000 0.000238 -0.000001 -0.000000 23 C -0.002498 -0.000073 0.000004 0.000842 0.000006 -0.000021 24 O -0.009709 0.000064 0.000003 0.023475 0.000011 -0.000002 25 H -0.000019 -0.000000 -0.000000 -0.000008 0.000000 -0.000004 26 H -0.002261 0.001900 -0.000062 0.000273 0.000164 0.000438 13 14 15 16 17 18 1 C -0.005959 -0.047332 0.367582 0.374952 0.365122 0.001500 2 C -0.062044 0.366504 -0.024502 -0.034026 -0.031806 -0.020267 3 C 0.370688 -0.038649 0.003378 -0.005523 -0.004336 -0.024677 4 C -0.040850 -0.011854 -0.000120 0.000033 -0.000108 -0.012207 5 C 0.005826 0.005647 0.000007 0.000032 0.000003 0.111440 6 H 0.000014 0.006533 0.000001 0.000002 -0.000001 -0.020204 7 C -0.000128 -0.000001 -0.000000 0.000000 0.000000 -0.006537 8 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000527 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000010 10 H 0.000004 -0.000003 -0.000000 -0.000000 0.000000 -0.007630 11 H 0.000001 -0.000002 0.000000 0.000000 -0.000000 0.001515 12 H -0.007120 -0.000045 0.000002 -0.000001 -0.000003 0.000378 13 H 0.591912 0.005291 0.000034 0.003036 0.001075 -0.000170 14 H 0.005291 0.568450 -0.003747 0.004254 0.000722 -0.007535 15 H 0.000034 -0.003747 0.508278 -0.025976 -0.026150 0.000090 16 H 0.003036 0.004254 -0.025976 0.553414 -0.029505 0.000030 17 H 0.001075 0.000722 -0.026150 -0.029505 0.554598 -0.000027 18 C -0.000170 -0.007535 0.000090 0.000030 -0.000027 5.385361 19 C 0.000476 -0.019941 -0.002624 -0.003746 0.001286 0.364321 20 C -0.000020 -0.002812 0.001653 -0.000228 0.000111 -0.030694 21 O -0.000000 -0.000581 0.009964 0.000049 0.000039 0.003491 22 O -0.000000 0.002940 0.000036 0.000000 -0.000000 -0.100193 23 C 0.000004 0.000893 0.000008 0.000002 -0.000001 0.335678 24 O -0.000000 -0.000021 0.000000 0.000000 -0.000000 -0.075549 25 H 0.000445 0.002073 0.000112 0.003305 0.000001 -0.029506 26 H -0.000010 -0.000067 -0.000002 -0.000005 0.000000 0.365657 19 20 21 22 23 24 1 C -0.011607 -0.001294 -0.003078 0.000055 -0.000009 0.000000 2 C 0.117655 0.000279 -0.000979 -0.002226 0.000157 0.000017 3 C -0.015925 0.001309 0.000130 -0.000047 0.000312 0.000004 4 C -0.021063 0.000217 -0.000002 -0.000035 0.000875 0.000210 5 C -0.017088 -0.000161 0.000006 -0.001932 0.000128 -0.001777 6 H -0.007729 0.000903 -0.000009 0.002641 -0.001350 -0.000396 7 C 0.001207 0.000020 0.000000 -0.000059 -0.002498 -0.009709 8 O -0.000007 -0.000000 -0.000000 -0.000000 -0.000073 0.000064 9 H 0.000001 0.000000 0.000000 0.000000 0.000004 0.000003 10 H 0.000434 0.000009 0.000000 0.000238 0.000842 0.023475 11 H -0.000048 -0.000003 -0.000000 -0.000001 0.000006 0.000011 12 H -0.000145 0.000003 -0.000000 -0.000000 -0.000021 -0.000002 13 H 0.000476 -0.000020 -0.000000 -0.000000 0.000004 -0.000000 14 H -0.019941 -0.002812 -0.000581 0.002940 0.000893 -0.000021 15 H -0.002624 0.001653 0.009964 0.000036 0.000008 0.000000 16 H -0.003746 -0.000228 0.000049 0.000000 0.000002 0.000000 17 H 0.001286 0.000111 0.000039 -0.000000 -0.000001 -0.000000 18 C 0.364321 -0.030694 0.003491 -0.100193 0.335678 -0.075549 19 C 5.375102 0.328938 -0.073496 -0.097504 -0.033435 0.003604 20 C 0.328938 4.329543 0.589616 0.215869 -0.024239 0.000229 21 O -0.073496 0.589616 7.990956 -0.063191 -0.000017 -0.000026 22 O -0.097504 0.215869 -0.063191 8.348914 0.221013 -0.061549 23 C -0.033435 -0.024239 -0.000017 0.221013 4.334626 0.573595 24 O 0.003604 0.000229 -0.000026 -0.061549 0.573595 8.004601 25 H 0.363181 -0.031193 0.000323 0.002791 0.003855 -0.000033 26 H -0.029781 0.004043 -0.000032 0.002479 -0.029440 0.000024 25 26 1 C -0.000933 -0.000024 2 C -0.013256 0.000872 3 C -0.005939 -0.000284 4 C -0.000009 -0.003434 5 C 0.000994 -0.011568 6 H -0.000053 0.001736 7 C -0.000019 -0.002261 8 O -0.000000 0.001900 9 H -0.000000 -0.000062 10 H -0.000008 0.000273 11 H 0.000000 0.000164 12 H -0.000004 0.000438 13 H 0.000445 -0.000010 14 H 0.002073 -0.000067 15 H 0.000112 -0.000002 16 H 0.003305 -0.000005 17 H 0.000001 0.000000 18 C -0.029506 0.365657 19 C 0.363181 -0.029781 20 C -0.031193 0.004043 21 O 0.000323 -0.000032 22 O 0.002791 0.002479 23 C 0.003855 -0.029440 24 O -0.000033 0.000024 25 H 0.527247 -0.002625 26 H -0.002625 0.512838 Mulliken charges: 1 1 C -0.484146 2 C -0.136256 3 C -0.090322 4 C -0.094670 5 C -0.166041 6 H 0.174290 7 C -0.059789 8 O -0.629893 9 H 0.402063 10 H 0.181266 11 H 0.140341 12 H 0.166100 13 H 0.137494 14 H 0.169285 15 H 0.191978 16 H 0.159900 17 H 0.168979 18 C -0.233747 19 C -0.222067 20 C 0.617901 21 O -0.453162 22 O -0.470236 23 C 0.619084 24 O -0.456775 25 H 0.179252 26 H 0.189171 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036712 2 C 0.033029 3 C 0.047172 4 C 0.071430 5 C 0.008249 7 C 0.261818 8 O -0.227830 18 C -0.044576 19 C -0.042814 20 C 0.617901 21 O -0.453162 22 O -0.470236 23 C 0.619084 24 O -0.456775 Electronic spatial extent (au): = 2827.3681 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5210 Y= 4.0580 Z= 0.7156 Tot= 4.8306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.1380 YY= -88.9653 ZZ= -78.3758 XY= -8.1542 XZ= -2.7591 YZ= -2.2054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3550 YY= -6.4723 ZZ= 4.1172 XY= -8.1542 XZ= -2.7591 YZ= -2.2054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.0764 YYY= 22.6476 ZZZ= 0.5181 XYY= -10.4950 XXY= 3.9488 XXZ= -4.4356 XZZ= -0.2837 YZZ= -5.9711 YYZ= 12.3102 XYZ= 0.7187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.7921 YYYY= -1343.3651 ZZZZ= -214.5643 XXXY= -109.8419 XXXZ= 2.1866 YYYX= 23.1876 YYYZ= 2.3409 ZZZX= 3.3446 ZZZY= 9.3812 XXYY= -583.9322 XXZZ= -364.4669 YYZZ= -254.9000 XXYZ= -9.5641 YYXZ= 4.5413 ZZXY= -1.4537 N-N= 9.122254915948D+02 E-N=-3.432109916620D+03 KE= 6.828057340902D+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 -0.001420775 0.000091834 -0.000267067 2 6 0.000037139 0.002433465 0.003791853 3 6 -0.002722197 -0.001497749 -0.003185239 4 6 0.005452417 -0.000573951 0.000779787 5 6 0.007037047 0.002279614 -0.001641630 6 1 -0.000683778 0.001349510 0.001583811 7 6 -0.006022574 0.000391798 0.020464887 8 8 0.010941279 0.004106700 0.007361847 9 1 -0.005346280 -0.003946572 -0.026254413 10 1 -0.004641423 -0.001964600 -0.002045378 11 1 -0.002898008 -0.002250574 -0.002025292 12 1 -0.003385622 0.001689978 0.001592479 13 1 0.000095040 0.000301932 0.000003915 14 1 0.001306364 -0.001090956 -0.000387160 15 1 0.000480592 0.000984398 0.000039286 16 1 0.000710464 -0.000442510 0.000054995 17 1 -0.000644332 -0.000366019 -0.000001766 18 6 0.000282739 -0.000308924 0.000393037 19 6 0.002055072 -0.001701075 -0.001768389 20 6 0.001313875 0.003050777 -0.000375502 21 8 -0.000225176 -0.003189056 0.000302252 22 8 -0.002668410 0.001643243 0.000932043 23 6 0.003262607 -0.005366262 -0.002801284 24 8 -0.002104307 0.003094567 0.001358830 25 1 0.000051016 0.001840312 0.001328234 26 1 -0.000262769 -0.000559882 0.000765864 ------------------------------------------------------------------- Cartesian Forces: Max 0.026254413 RMS 0.004663216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026274497 RMS 0.003161867 Search for a saddle point. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.00672 0.01130 0.01166 0.01406 Eigenvalues --- 0.01558 0.01778 0.02128 0.02163 0.02203 Eigenvalues --- 0.02319 0.02989 0.03155 0.03275 0.03629 Eigenvalues --- 0.03984 0.04183 0.04506 0.04656 0.05147 Eigenvalues --- 0.05585 0.05641 0.05794 0.05884 0.06501 Eigenvalues --- 0.07076 0.07552 0.07713 0.07982 0.08656 Eigenvalues --- 0.09568 0.10659 0.13673 0.14203 0.14323 Eigenvalues --- 0.15772 0.15847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16612 0.17351 0.19338 0.20457 Eigenvalues --- 0.22654 0.24994 0.30362 0.31525 0.31640 Eigenvalues --- 0.32680 0.33212 0.33364 0.33863 0.34155 Eigenvalues --- 0.34427 0.34755 0.34845 0.34945 0.35127 Eigenvalues --- 0.35855 0.35868 0.36128 0.41930 0.42215 Eigenvalues --- 0.42567 0.44205 0.45460 0.46350 0.48381 Eigenvalues --- 0.99311 1.03463 Eigenvectors required to have negative eigenvalues: D58 D56 D57 D59 D42 1 -0.39867 -0.39609 -0.38479 0.36397 0.22032 D43 D36 D39 D37 D40 1 0.21635 0.21019 0.20665 0.20622 0.20268 RFO step: Lambda0=5.581554211D-03 Lambda=-8.19511293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04662160 RMS(Int)= 0.00203113 Iteration 2 RMS(Cart)= 0.00254333 RMS(Int)= 0.00059400 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00059397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84807 0.00017 0.00000 0.00054 0.00054 2.84861 R2 2.06615 -0.00034 0.00000 -0.00095 -0.00095 2.06520 R3 2.07069 0.00007 0.00000 0.00020 0.00020 2.07090 R4 2.07561 0.00009 0.00000 0.00026 0.00026 2.07588 R5 2.64882 -0.00192 0.00000 -0.00516 -0.00511 2.64371 R6 2.05764 -0.00077 0.00000 -0.00216 -0.00216 2.05548 R7 4.18762 -0.00147 0.00000 -0.02346 -0.02312 4.16450 R8 2.63268 0.00107 0.00000 0.00239 0.00234 2.63501 R9 2.05927 0.00011 0.00000 0.00030 0.00030 2.05957 R10 2.63626 -0.00059 0.00000 -0.00011 -0.00022 2.63604 R11 2.06074 -0.00218 0.00000 -0.00613 -0.00613 2.05461 R12 2.05470 -0.00052 0.00000 -0.00146 -0.00146 2.05324 R13 2.83217 -0.00371 0.00000 -0.00936 -0.00985 2.82233 R14 4.26998 -0.00214 0.00000 -0.02373 -0.02410 4.24589 R15 2.68650 -0.00178 0.00000 -0.00414 -0.00414 2.68237 R16 2.07437 0.00142 0.00000 0.00532 0.00493 2.07930 R17 2.08417 0.00177 0.00000 0.00518 0.00518 2.08935 R18 1.88235 -0.02627 0.00000 -0.05340 -0.05340 1.82895 R19 4.39079 0.00000 0.00000 0.00017 0.00004 4.39083 R20 2.65664 -0.00089 0.00000 -0.00209 -0.00212 2.65452 R21 2.79469 0.00096 0.00000 -0.00175 -0.00139 2.79331 R22 2.04309 -0.00011 0.00000 -0.00030 -0.00030 2.04279 R23 2.79782 0.00050 0.00000 0.00210 0.00226 2.80008 R24 2.04288 -0.00002 0.00000 -0.00006 -0.00006 2.04282 R25 2.27283 -0.00018 0.00000 -0.00017 -0.00017 2.27266 R26 2.64180 0.00097 0.00000 0.00252 0.00270 2.64450 R27 2.64817 -0.00031 0.00000 -0.00107 -0.00111 2.64706 R28 2.27379 0.00301 0.00000 0.00191 0.00253 2.27633 A1 1.93981 0.00018 0.00000 0.00128 0.00128 1.94108 A2 1.94936 -0.00019 0.00000 -0.00161 -0.00161 1.94774 A3 1.92547 -0.00002 0.00000 0.00014 0.00014 1.92562 A4 1.88853 -0.00006 0.00000 -0.00080 -0.00080 1.88772 A5 1.88439 0.00005 0.00000 0.00123 0.00123 1.88562 A6 1.87375 0.00004 0.00000 -0.00021 -0.00021 1.87354 A7 2.12289 -0.00019 0.00000 0.00173 0.00168 2.12457 A8 2.01199 -0.00014 0.00000 -0.00264 -0.00260 2.00939 A9 1.86036 -0.00110 0.00000 -0.00629 -0.00634 1.85402 A10 2.05207 0.00025 0.00000 -0.00099 -0.00100 2.05107 A11 1.72761 0.00106 0.00000 0.00469 0.00485 1.73246 A12 1.52190 0.00026 0.00000 0.00563 0.00557 1.52746 A13 2.16462 -0.00068 0.00000 -0.00745 -0.00752 2.15710 A14 2.05208 0.00035 0.00000 0.00262 0.00259 2.05467 A15 2.05323 0.00023 0.00000 0.00252 0.00249 2.05573 A16 2.14775 -0.00146 0.00000 -0.00630 -0.00657 2.14119 A17 2.04914 0.00380 0.00000 0.02049 0.02046 2.06960 A18 2.07399 -0.00247 0.00000 -0.01696 -0.01686 2.05713 A19 2.05422 0.00147 0.00000 0.01793 0.01786 2.07207 A20 2.15393 -0.00147 0.00000 -0.01099 -0.01050 2.14343 A21 1.71617 0.00133 0.00000 0.00105 0.00149 1.71766 A22 1.97072 0.00005 0.00000 -0.00241 -0.00263 1.96809 A23 1.51914 -0.00076 0.00000 -0.00096 -0.00104 1.51811 A24 1.88591 -0.00044 0.00000 -0.00578 -0.00683 1.87908 A25 2.01100 -0.01818 0.00000 -0.10941 -0.10786 1.90314 A26 1.90232 0.00165 0.00000 -0.01077 -0.01273 1.88959 A27 1.88368 0.00185 0.00000 0.00232 0.00328 1.88696 A28 1.90340 0.00940 0.00000 0.05638 0.05418 1.95758 A29 1.90071 0.00746 0.00000 0.05699 0.05473 1.95544 A30 1.85659 -0.00109 0.00000 0.01281 0.01213 1.86872 A31 1.92828 -0.01232 0.00000 -0.07325 -0.07325 1.85503 A32 2.34325 -0.00137 0.00000 -0.00658 -0.00944 2.33381 A33 1.91151 -0.00047 0.00000 -0.00111 -0.00126 1.91025 A34 1.66484 -0.00022 0.00000 -0.00191 -0.00206 1.66279 A35 1.59462 0.00044 0.00000 -0.00105 -0.00101 1.59361 A36 1.87108 -0.00003 0.00000 0.00046 0.00055 1.87162 A37 2.19219 0.00012 0.00000 0.00365 0.00379 2.19598 A38 2.10325 0.00001 0.00000 -0.00234 -0.00246 2.10079 A39 1.92872 -0.00026 0.00000 -0.00205 -0.00211 1.92661 A40 1.72771 -0.00057 0.00000 -0.01037 -0.01047 1.71724 A41 1.57447 0.00073 0.00000 0.01014 0.01026 1.58473 A42 1.86610 -0.00018 0.00000 -0.00162 -0.00162 1.86447 A43 2.20223 -0.00016 0.00000 -0.00354 -0.00353 2.19870 A44 2.06747 0.00037 0.00000 0.00594 0.00595 2.07342 A45 2.27523 0.00070 0.00000 0.00242 0.00179 2.27702 A46 1.88145 0.00071 0.00000 0.00424 0.00407 1.88552 A47 2.12632 -0.00139 0.00000 -0.00564 -0.00627 2.12005 A48 1.89753 -0.00103 0.00000 -0.00449 -0.00430 1.89323 A49 1.88144 0.00072 0.00000 0.00475 0.00454 1.88598 A50 2.28225 0.00008 0.00000 -0.00472 -0.00495 2.27731 A51 2.11670 -0.00072 0.00000 0.00179 0.00193 2.11863 A52 1.69453 -0.00195 0.00000 -0.02733 -0.02858 1.66595 D1 -3.00763 0.00046 0.00000 0.03647 0.03641 -2.97121 D2 0.60268 0.00058 0.00000 0.04113 0.04111 0.64379 D3 -1.05252 0.00088 0.00000 0.03864 0.03871 -1.01380 D4 -0.89664 0.00038 0.00000 0.03522 0.03516 -0.86148 D5 2.71366 0.00050 0.00000 0.03987 0.03986 2.75352 D6 1.05847 0.00080 0.00000 0.03739 0.03746 1.09593 D7 1.18588 0.00030 0.00000 0.03401 0.03395 1.21983 D8 -1.48700 0.00042 0.00000 0.03866 0.03865 -1.44835 D9 3.14099 0.00072 0.00000 0.03618 0.03625 -3.10594 D10 3.06447 -0.00065 0.00000 -0.00486 -0.00493 3.05953 D11 0.10154 -0.00003 0.00000 0.01027 0.01030 0.11184 D12 -0.55605 -0.00088 0.00000 -0.01001 -0.01012 -0.56617 D13 2.76421 -0.00025 0.00000 0.00511 0.00511 2.76932 D14 1.04149 0.00002 0.00000 -0.00129 -0.00139 1.04010 D15 -1.92144 0.00064 0.00000 0.01384 0.01385 -1.90759 D16 -3.04817 -0.00069 0.00000 -0.01072 -0.01075 -3.05892 D17 1.28116 -0.00014 0.00000 -0.00342 -0.00343 1.27772 D18 -0.79373 -0.00059 0.00000 -0.01036 -0.01033 -0.80406 D19 -0.83242 -0.00084 0.00000 -0.00912 -0.00917 -0.84159 D20 -2.78628 -0.00029 0.00000 -0.00182 -0.00186 -2.78813 D21 1.42202 -0.00074 0.00000 -0.00876 -0.00875 1.41327 D22 1.21804 -0.00052 0.00000 -0.00914 -0.00915 1.20889 D23 -0.73582 0.00003 0.00000 -0.00183 -0.00184 -0.73766 D24 -2.81071 -0.00042 0.00000 -0.00878 -0.00874 -2.81945 D25 -0.01858 -0.00005 0.00000 0.00905 0.00897 -0.00962 D26 -2.99006 0.00106 0.00000 0.02951 0.02986 -2.96021 D27 2.94424 -0.00066 0.00000 -0.00607 -0.00627 2.93797 D28 -0.02725 0.00045 0.00000 0.01438 0.01462 -0.01262 D29 0.57435 -0.00007 0.00000 -0.00629 -0.00614 0.56820 D30 -3.07653 0.00011 0.00000 0.00384 0.00444 -3.07208 D31 -1.01438 -0.00013 0.00000 -0.00854 -0.00857 -1.02295 D32 -2.73965 -0.00062 0.00000 -0.02355 -0.02345 -2.76310 D33 -0.10734 -0.00043 0.00000 -0.01342 -0.01286 -0.12020 D34 1.95481 -0.00068 0.00000 -0.02580 -0.02587 1.92894 D35 0.32540 -0.00124 0.00000 -0.07066 -0.07116 0.25424 D36 2.47120 -0.00058 0.00000 -0.08314 -0.08269 2.38852 D37 -1.80252 -0.00003 0.00000 -0.07240 -0.07330 -1.87582 D38 2.97922 -0.00067 0.00000 -0.05550 -0.05561 2.92361 D39 -1.15817 -0.00001 0.00000 -0.06799 -0.06713 -1.22530 D40 0.85129 0.00054 0.00000 -0.05725 -0.05774 0.79355 D41 -1.65425 -0.00172 0.00000 -0.06006 -0.06078 -1.71503 D42 0.49155 -0.00106 0.00000 -0.07255 -0.07230 0.41924 D43 2.50100 -0.00051 0.00000 -0.06181 -0.06291 2.43809 D44 0.89249 0.00061 0.00000 0.00546 0.00551 0.89800 D45 2.81943 0.00038 0.00000 0.00491 0.00496 2.82440 D46 -1.35510 0.00042 0.00000 0.00226 0.00219 -1.35291 D47 -1.15948 -0.00080 0.00000 -0.01255 -0.01243 -1.17191 D48 0.76746 -0.00103 0.00000 -0.01310 -0.01297 0.75449 D49 2.87611 -0.00099 0.00000 -0.01575 -0.01574 2.86037 D50 -3.13439 -0.00056 0.00000 -0.00921 -0.00877 3.14003 D51 -1.20745 -0.00080 0.00000 -0.00976 -0.00931 -1.21677 D52 0.90120 -0.00075 0.00000 -0.01240 -0.01208 0.88912 D53 3.14159 0.00002 0.00000 -0.02007 -0.02091 3.12069 D54 0.99637 0.00350 0.00000 0.02825 0.03155 1.02792 D55 -1.02286 -0.00442 0.00000 -0.04903 -0.05150 -1.07436 D56 0.25887 0.00307 0.00000 0.14070 0.14049 0.39937 D57 2.46781 -0.01228 0.00000 0.03405 0.03220 2.50001 D58 -1.76801 0.00067 0.00000 0.13657 0.13668 -1.63133 D59 -0.52396 -0.00245 0.00000 -0.12561 -0.12532 -0.64928 D60 -0.03233 0.00015 0.00000 0.00216 0.00223 -0.03010 D61 1.83078 -0.00071 0.00000 -0.01143 -0.01148 1.81931 D62 -1.88525 -0.00053 0.00000 -0.00790 -0.00793 -1.89318 D63 -1.81888 0.00059 0.00000 0.00456 0.00482 -1.81406 D64 0.04423 -0.00026 0.00000 -0.00903 -0.00889 0.03535 D65 2.61138 -0.00009 0.00000 -0.00550 -0.00534 2.60605 D66 1.82741 0.00042 0.00000 0.00191 0.00199 1.82940 D67 -2.59266 -0.00044 0.00000 -0.01168 -0.01172 -2.60438 D68 -0.02551 -0.00026 0.00000 -0.00815 -0.00817 -0.03368 D69 -1.86970 0.00047 0.00000 0.00254 0.00256 -1.86714 D70 1.19054 0.00156 0.00000 0.02922 0.02909 1.21963 D71 0.09150 -0.00012 0.00000 0.00074 0.00057 0.09207 D72 -3.13144 0.00098 0.00000 0.02742 0.02710 -3.10434 D73 2.75923 0.00008 0.00000 0.00525 0.00532 2.76455 D74 -0.46370 0.00118 0.00000 0.03192 0.03185 -0.43186 D75 -1.32508 0.00090 0.00000 0.06532 0.06534 -1.25974 D76 1.83715 0.00000 0.00000 0.00742 0.00734 1.84449 D77 2.95511 0.00147 0.00000 0.07230 0.07237 3.02748 D78 -0.16585 0.00058 0.00000 0.01439 0.01436 -0.15148 D79 0.33581 0.00150 0.00000 0.07250 0.07255 0.40836 D80 -2.78514 0.00061 0.00000 0.01459 0.01455 -2.77060 D81 0.22594 -0.00080 0.00000 -0.01475 -0.01477 0.21117 D82 -2.89715 -0.00163 0.00000 -0.06679 -0.06660 -2.96375 D83 -0.19838 0.00065 0.00000 0.00914 0.00924 -0.18914 D84 3.01529 -0.00035 0.00000 -0.01411 -0.01399 3.00130 D85 -0.58532 -0.00005 0.00000 0.00932 0.00945 -0.57587 D86 2.46562 0.00124 0.00000 0.03910 0.03904 2.50466 Item Value Threshold Converged? Maximum Force 0.026274 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.310594 0.001800 NO RMS Displacement 0.046475 0.001200 NO Predicted change in Energy=-3.819364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005299 0.014883 0.021231 2 6 0 0.007256 0.009317 1.528638 3 6 0 1.198117 0.006383 2.262816 4 6 0 1.247355 0.096445 3.653422 5 6 0 0.102222 0.209673 4.441891 6 1 0 -0.810130 -0.278653 4.110690 7 6 0 0.154499 0.393113 5.923171 8 8 0 1.472895 0.762268 6.297854 9 1 0 1.456986 0.888902 7.257241 10 1 0 -0.585804 1.157787 6.202317 11 1 0 -0.162047 -0.553760 6.398211 12 1 0 2.210813 0.259082 4.130310 13 1 0 2.132869 0.115912 1.713201 14 1 0 -0.868683 -0.441198 1.990032 15 1 0 -0.999217 0.189269 -0.372310 16 1 0 0.668569 0.789418 -0.380144 17 1 0 0.358767 -0.951055 -0.364442 18 6 0 -0.725744 2.098315 3.549854 19 6 0 -0.789407 1.966961 2.152748 20 6 0 -2.212588 1.741241 1.807566 21 8 0 -2.755334 1.678252 0.736209 22 8 0 -2.921257 1.544969 2.998202 23 6 0 -2.095543 1.905389 4.070787 24 8 0 -2.519344 1.963548 5.196854 25 1 0 -0.153719 2.470495 1.437943 26 1 0 -0.012527 2.698748 4.096995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507419 0.000000 3 C 2.539211 1.398991 0.000000 4 C 3.839553 2.461736 1.394389 0.000000 5 C 4.426011 2.921678 2.447587 1.394931 0.000000 6 H 4.180282 2.723607 2.743891 2.140803 1.086528 7 C 5.915929 4.413718 3.825820 2.536554 1.493511 8 O 6.489100 5.045836 4.114414 2.736277 2.372489 9 H 7.431766 5.974301 5.078399 3.695868 3.197332 10 H 6.313593 4.849121 4.475240 3.314179 2.114568 11 H 6.404470 4.904942 4.389225 3.153260 2.116567 12 H 4.669952 3.418587 2.139379 1.087255 2.132059 13 H 2.720206 2.136272 1.089878 2.132832 3.402656 14 H 2.201825 1.087712 2.132229 2.744730 2.716230 15 H 1.092858 2.158466 3.435930 4.611097 4.938635 16 H 1.095871 2.165489 2.806921 4.133384 4.889670 17 H 1.098508 2.151657 2.919534 4.246184 4.951156 18 C 4.162487 2.997752 3.119919 2.812709 2.246826 19 C 2.997588 2.203759 2.793964 3.146307 3.020470 20 C 3.330215 2.829323 3.853557 4.252499 3.826711 21 O 3.301377 3.323431 4.555816 5.199401 4.904532 22 O 4.446150 3.618567 4.458394 4.461486 3.606754 23 C 4.938265 3.805178 4.209891 3.823799 2.800597 24 O 6.079325 4.864004 5.124314 4.478423 3.243248 25 H 2.839435 2.468104 2.929118 3.536590 3.768359 26 H 4.880092 3.718856 3.475443 2.925071 2.515475 6 7 8 9 10 6 H 0.000000 7 C 2.160294 0.000000 8 O 3.328574 1.419447 0.000000 9 H 4.050158 1.929254 0.967839 0.000000 10 H 2.547270 1.100316 2.098524 2.314769 0.000000 11 H 2.393418 1.105637 2.101199 2.332483 1.774074 12 H 3.068491 2.731436 2.344348 3.277594 3.594711 13 H 3.816396 4.659897 4.676793 5.638325 5.350593 14 H 2.127684 4.148802 5.048628 5.909432 4.514434 15 H 4.511318 6.403569 7.136579 8.045649 6.658427 16 H 4.847155 6.336648 6.726317 7.678616 6.711031 17 H 4.673890 6.432931 6.968712 7.917170 6.961447 18 C 2.443693 3.052078 3.764378 4.468972 2.817754 19 C 2.979386 4.193333 4.873520 5.680170 4.134637 20 C 3.369160 4.935460 5.890999 6.625045 4.722360 21 O 4.358947 6.084677 7.046194 7.803241 5.903904 22 O 3.003345 4.398010 5.550576 6.143195 3.983792 23 C 2.534545 3.283443 4.358933 4.879262 2.716917 24 O 3.021362 3.184845 4.311988 4.605568 2.323528 25 H 3.890021 4.952554 5.402097 6.241798 4.960762 26 H 3.082413 2.945975 3.286368 3.927106 2.671252 11 12 13 14 15 11 H 0.000000 12 H 3.381501 0.000000 13 H 5.259698 2.422600 0.000000 14 H 4.465876 3.815032 3.065342 0.000000 15 H 6.862427 5.530167 3.763602 2.448507 0.000000 16 H 6.959896 4.796245 2.641946 3.081444 1.772498 17 H 6.794304 5.009721 2.932994 2.703726 1.773280 18 C 3.932480 3.513271 3.933813 2.983723 4.370654 19 C 4.977104 3.978557 3.487016 2.414951 3.095178 20 C 5.526823 5.211373 4.640431 2.569517 2.938153 21 O 6.615534 6.180338 5.223978 3.102192 2.555354 22 O 4.855714 5.410481 5.407182 3.028915 4.110050 23 C 3.899067 4.610702 5.161387 3.367670 4.887547 24 O 3.651979 5.139757 6.098581 4.334881 6.039407 25 H 5.809514 4.210724 3.293678 3.048595 3.032470 26 H 3.987074 3.300957 4.117796 3.877055 5.219744 16 17 18 19 20 16 H 0.000000 17 H 1.767900 0.000000 18 C 4.370607 5.079029 0.000000 19 C 3.150849 4.021115 1.404710 0.000000 20 C 3.740737 4.310214 2.318140 1.481737 0.000000 21 O 3.709365 4.221648 3.494609 2.440247 1.202642 22 O 4.987076 5.319404 2.330405 2.331877 1.399410 23 C 5.356912 5.818434 1.478155 2.321348 2.272183 24 O 6.530259 6.906986 2.438805 3.501325 3.410395 25 H 2.609142 3.901056 2.219437 1.081015 2.215259 26 H 4.914693 5.776101 1.081000 2.217916 3.316410 21 22 23 24 25 21 O 0.000000 22 O 2.271983 0.000000 23 C 3.406807 1.400766 0.000000 24 O 4.475985 2.273942 1.204581 0.000000 25 H 2.808644 3.309119 3.319924 4.470189 0.000000 26 H 4.456376 3.316514 2.229140 2.834491 2.672563 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.594330 2.203656 -0.234783 2 6 0 -1.210016 1.632368 -0.406876 3 6 0 -0.071512 2.318377 0.029443 4 6 0 1.216752 1.787453 -0.023620 5 6 0 1.484747 0.508281 -0.511198 6 1 0 0.862295 0.112605 -1.309030 7 6 0 2.850241 -0.096316 -0.489708 8 8 0 3.680145 0.664769 0.374491 9 1 0 4.544523 0.229383 0.373629 10 1 0 2.758948 -1.142773 -0.162157 11 1 0 3.235150 -0.113029 -1.526048 12 1 0 2.017770 2.313772 0.489684 13 1 0 -0.219495 3.236852 0.597193 14 1 0 -1.093911 0.946863 -1.243368 15 1 0 -3.360712 1.462376 -0.474574 16 1 0 -2.763165 2.549837 0.791173 17 1 0 -2.736293 3.066835 -0.899229 18 6 0 0.198522 -0.662036 0.911549 19 6 0 -1.098171 -0.121956 0.922180 20 6 0 -1.952878 -1.042995 0.136872 21 8 0 -3.142839 -1.045839 -0.037288 22 8 0 -1.121870 -1.984369 -0.480856 23 6 0 0.156836 -1.884984 0.082331 24 8 0 1.020252 -2.684042 -0.176579 25 1 0 -1.544594 0.442024 1.729165 26 1 0 0.932826 -0.559989 1.698280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9281108 0.6026540 0.3936310 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.5534610625 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 0.003293 0.000125 0.006461 Ang= 0.83 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) = -689.097400374 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0091 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 -0.000430614 -0.000010486 -0.000335133 2 6 -0.001786990 0.002518941 0.000756250 3 6 0.000127477 -0.000293376 0.000070954 4 6 0.002076944 -0.000791165 -0.001155648 5 6 -0.004010667 -0.001417313 -0.006452543 6 1 0.000024965 -0.000003900 -0.001359307 7 6 0.000613916 0.001125328 -0.000847640 8 8 -0.001611049 0.000489979 0.004456676 9 1 0.002705198 0.001308409 0.000929045 10 1 -0.000158085 -0.001472524 0.002577649 11 1 0.001459045 0.000760524 0.000732937 12 1 -0.001241590 0.000283921 0.000223929 13 1 0.000057540 0.000132684 0.000114327 14 1 0.000722228 -0.001483670 -0.000174361 15 1 0.000187599 0.000706815 0.000195954 16 1 0.000806604 -0.000507538 0.000095870 17 1 -0.000735521 -0.000334261 0.000051163 18 6 0.000340129 -0.001304451 0.001984909 19 6 0.000638920 -0.001186068 -0.002512292 20 6 0.001387559 -0.002778161 -0.001309857 21 8 -0.000767744 0.000155320 0.000052279 22 8 -0.000127725 0.002438719 0.001256959 23 6 0.001701449 -0.001258186 -0.000954393 24 8 -0.001438366 0.001426657 0.000151847 25 1 -0.000198652 0.001612509 0.000922528 26 1 -0.000342569 -0.000118706 0.000527899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452543 RMS 0.001514157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007596706 RMS 0.000993857 Search for a saddle point. Step number 2 out of a maximum of 156 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 --- -0.00605 0.00652 0.01129 0.01268 0.01404 Eigenvalues --- 0.01548 0.01778 0.02124 0.02152 0.02183 Eigenvalues --- 0.02319 0.02991 0.03118 0.03276 0.03629 Eigenvalues --- 0.03986 0.04182 0.04471 0.04638 0.05128 Eigenvalues --- 0.05575 0.05642 0.05794 0.05888 0.06497 Eigenvalues --- 0.07079 0.07556 0.07730 0.07989 0.08683 Eigenvalues --- 0.09701 0.10657 0.13728 0.14235 0.14603 Eigenvalues --- 0.15752 0.15834 0.16000 0.16000 0.16000 Eigenvalues --- 0.16350 0.16912 0.17860 0.19366 0.20454 Eigenvalues --- 0.22640 0.24943 0.30347 0.31640 0.32063 Eigenvalues --- 0.32680 0.33207 0.33376 0.33863 0.34155 Eigenvalues --- 0.34427 0.34755 0.34845 0.34945 0.35129 Eigenvalues --- 0.35855 0.35868 0.36164 0.41930 0.42282 Eigenvalues --- 0.42565 0.44205 0.45472 0.46354 0.48482 Eigenvalues --- 0.99295 1.03463 Eigenvectors required to have negative eigenvalues: D57 D56 D58 D59 D36 1 -0.36566 -0.35602 -0.35478 0.32441 0.21023 D37 D42 D43 D39 D40 1 0.20705 0.19732 0.19414 0.19052 0.18734 RFO step: Lambda0=4.132468476D-05 Lambda=-1.58978636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02676092 RMS(Int)= 0.00071419 Iteration 2 RMS(Cart)= 0.00083996 RMS(Int)= 0.00012951 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00012951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84861 -0.00001 0.00000 -0.00001 -0.00001 2.84860 R2 2.06520 -0.00013 0.00000 -0.00032 -0.00032 2.06488 R3 2.07090 0.00010 0.00000 0.00023 0.00023 2.07112 R4 2.07588 0.00004 0.00000 0.00010 0.00010 2.07597 R5 2.64371 0.00053 0.00000 0.00014 0.00015 2.64386 R6 2.05548 -0.00004 0.00000 -0.00012 -0.00012 2.05536 R7 4.16450 -0.00111 0.00000 -0.02075 -0.02070 4.14381 R8 2.63501 -0.00030 0.00000 -0.00019 -0.00018 2.63484 R9 2.05957 0.00001 0.00000 0.00002 0.00002 2.05959 R10 2.63604 0.00064 0.00000 0.00224 0.00224 2.63828 R11 2.05461 -0.00096 0.00000 -0.00231 -0.00231 2.05230 R12 2.05324 0.00040 0.00000 0.00090 0.00090 2.05414 R13 2.82233 0.00760 0.00000 0.02013 0.02000 2.84233 R14 4.24589 -0.00129 0.00000 -0.02084 -0.02090 4.22499 R15 2.68237 0.00291 0.00000 0.00555 0.00555 2.68791 R16 2.07930 0.00018 0.00000 0.00145 0.00134 2.08064 R17 2.08935 -0.00075 0.00000 -0.00177 -0.00177 2.08759 R18 1.82895 0.00105 0.00000 0.00130 0.00130 1.83025 R19 4.39083 0.00081 0.00000 0.02351 0.02349 4.41432 R20 2.65452 0.00155 0.00000 0.00263 0.00260 2.65712 R21 2.79331 -0.00095 0.00000 -0.00288 -0.00277 2.79054 R22 2.04279 -0.00002 0.00000 -0.00006 -0.00006 2.04274 R23 2.80008 0.00001 0.00000 0.00036 0.00035 2.80042 R24 2.04282 0.00002 0.00000 0.00005 0.00005 2.04288 R25 2.27266 0.00029 0.00000 0.00023 0.00023 2.27289 R26 2.64450 0.00065 0.00000 0.00126 0.00127 2.64577 R27 2.64706 -0.00069 0.00000 -0.00156 -0.00154 2.64552 R28 2.27633 0.00107 0.00000 0.00012 0.00028 2.27660 A1 1.94108 -0.00016 0.00000 -0.00064 -0.00064 1.94045 A2 1.94774 -0.00014 0.00000 -0.00073 -0.00073 1.94702 A3 1.92562 -0.00006 0.00000 -0.00045 -0.00045 1.92516 A4 1.88772 0.00022 0.00000 0.00139 0.00139 1.88911 A5 1.88562 0.00009 0.00000 0.00041 0.00041 1.88603 A6 1.87354 0.00007 0.00000 0.00010 0.00010 1.87365 A7 2.12457 -0.00012 0.00000 0.00107 0.00108 2.12565 A8 2.00939 -0.00015 0.00000 -0.00161 -0.00162 2.00778 A9 1.85402 -0.00010 0.00000 0.00046 0.00045 1.85447 A10 2.05107 0.00014 0.00000 -0.00267 -0.00269 2.04838 A11 1.73246 0.00007 0.00000 0.00053 0.00053 1.73299 A12 1.52746 0.00034 0.00000 0.00575 0.00576 1.53322 A13 2.15710 -0.00001 0.00000 -0.00247 -0.00251 2.15459 A14 2.05467 0.00008 0.00000 0.00089 0.00088 2.05555 A15 2.05573 -0.00013 0.00000 -0.00028 -0.00028 2.05544 A16 2.14119 -0.00032 0.00000 0.00049 0.00044 2.14162 A17 2.06960 0.00090 0.00000 0.00358 0.00357 2.07318 A18 2.05713 -0.00062 0.00000 -0.00538 -0.00536 2.05177 A19 2.07207 -0.00071 0.00000 -0.00280 -0.00284 2.06924 A20 2.14343 0.00017 0.00000 -0.00533 -0.00520 2.13823 A21 1.71766 0.00027 0.00000 -0.00226 -0.00221 1.71545 A22 1.96809 0.00069 0.00000 0.01078 0.01072 1.97880 A23 1.51811 0.00047 0.00000 0.00537 0.00545 1.52355 A24 1.87908 -0.00109 0.00000 -0.00710 -0.00743 1.87165 A25 1.90314 0.00367 0.00000 0.01336 0.01367 1.91680 A26 1.88959 -0.00012 0.00000 0.01024 0.00956 1.89915 A27 1.88696 -0.00019 0.00000 0.00150 0.00160 1.88857 A28 1.95758 -0.00204 0.00000 -0.01279 -0.01268 1.94490 A29 1.95544 -0.00132 0.00000 -0.00641 -0.00660 1.94885 A30 1.86872 0.00000 0.00000 -0.00522 -0.00511 1.86361 A31 1.85503 0.00534 0.00000 0.02502 0.02502 1.88005 A32 2.33381 0.00005 0.00000 0.00626 0.00527 2.33908 A33 1.91025 -0.00027 0.00000 0.00217 0.00212 1.91237 A34 1.66279 0.00047 0.00000 0.00799 0.00805 1.67084 A35 1.59361 0.00004 0.00000 -0.00286 -0.00286 1.59075 A36 1.87162 0.00005 0.00000 0.00118 0.00114 1.87276 A37 2.19598 0.00030 0.00000 0.00126 0.00131 2.19729 A38 2.10079 -0.00050 0.00000 -0.00605 -0.00609 2.09471 A39 1.92661 -0.00001 0.00000 0.00002 0.00003 1.92664 A40 1.71724 -0.00038 0.00000 -0.00719 -0.00713 1.71011 A41 1.58473 0.00057 0.00000 0.01042 0.01043 1.59516 A42 1.86447 -0.00008 0.00000 0.00112 0.00100 1.86547 A43 2.19870 -0.00031 0.00000 -0.00636 -0.00634 2.19236 A44 2.07342 0.00027 0.00000 0.00283 0.00289 2.07631 A45 2.27702 0.00108 0.00000 0.00266 0.00268 2.27970 A46 1.88552 -0.00061 0.00000 0.00046 0.00019 1.88571 A47 2.12005 -0.00044 0.00000 -0.00238 -0.00237 2.11768 A48 1.89323 0.00078 0.00000 0.00489 0.00468 1.89791 A49 1.88598 0.00004 0.00000 0.00124 0.00103 1.88701 A50 2.27731 0.00063 0.00000 0.00264 0.00243 2.27974 A51 2.11863 -0.00065 0.00000 -0.00251 -0.00247 2.11616 A52 1.66595 0.00016 0.00000 -0.00113 -0.00148 1.66447 D1 -2.97121 0.00043 0.00000 0.06567 0.06567 -2.90554 D2 0.64379 0.00068 0.00000 0.07366 0.07366 0.71745 D3 -1.01380 0.00039 0.00000 0.06733 0.06733 -0.94647 D4 -0.86148 0.00050 0.00000 0.06651 0.06651 -0.79497 D5 2.75352 0.00075 0.00000 0.07450 0.07450 2.82802 D6 1.09593 0.00045 0.00000 0.06817 0.06817 1.16410 D7 1.21983 0.00046 0.00000 0.06587 0.06587 1.28570 D8 -1.44835 0.00071 0.00000 0.07386 0.07386 -1.37449 D9 -3.10594 0.00041 0.00000 0.06753 0.06753 -3.03841 D10 3.05953 -0.00019 0.00000 -0.00269 -0.00270 3.05683 D11 0.11184 0.00020 0.00000 0.00869 0.00871 0.12055 D12 -0.56617 -0.00052 0.00000 -0.01055 -0.01056 -0.57673 D13 2.76932 -0.00013 0.00000 0.00083 0.00084 2.77017 D14 1.04010 -0.00007 0.00000 -0.00419 -0.00420 1.03590 D15 -1.90759 0.00032 0.00000 0.00719 0.00720 -1.90038 D16 -3.05892 -0.00025 0.00000 -0.00787 -0.00792 -3.06683 D17 1.27772 0.00001 0.00000 -0.00583 -0.00578 1.27194 D18 -0.80406 -0.00032 0.00000 -0.00983 -0.00981 -0.81388 D19 -0.84159 -0.00039 0.00000 -0.00621 -0.00625 -0.84784 D20 -2.78813 -0.00012 0.00000 -0.00417 -0.00412 -2.79225 D21 1.41327 -0.00046 0.00000 -0.00817 -0.00815 1.40512 D22 1.20889 -0.00019 0.00000 -0.00797 -0.00802 1.20087 D23 -0.73766 0.00008 0.00000 -0.00593 -0.00588 -0.74354 D24 -2.81945 -0.00026 0.00000 -0.00993 -0.00991 -2.82936 D25 -0.00962 0.00029 0.00000 0.00880 0.00882 -0.00080 D26 -2.96021 0.00061 0.00000 0.01749 0.01756 -2.94264 D27 2.93797 -0.00008 0.00000 -0.00246 -0.00247 2.93550 D28 -0.01262 0.00024 0.00000 0.00623 0.00628 -0.00635 D29 0.56820 0.00023 0.00000 0.00039 0.00046 0.56866 D30 -3.07208 0.00077 0.00000 0.00956 0.00971 -3.06237 D31 -1.02295 -0.00035 0.00000 -0.00409 -0.00414 -1.02709 D32 -2.76310 0.00007 0.00000 -0.00732 -0.00727 -2.77037 D33 -0.12020 0.00060 0.00000 0.00185 0.00199 -0.11822 D34 1.92894 -0.00051 0.00000 -0.01180 -0.01187 1.91707 D35 0.25424 0.00068 0.00000 0.03369 0.03366 0.28790 D36 2.38852 0.00035 0.00000 0.03253 0.03257 2.42109 D37 -1.87582 0.00019 0.00000 0.03253 0.03242 -1.84340 D38 2.92361 0.00083 0.00000 0.03920 0.03928 2.96289 D39 -1.22530 0.00051 0.00000 0.03804 0.03818 -1.18711 D40 0.79355 0.00035 0.00000 0.03804 0.03803 0.83158 D41 -1.71503 0.00113 0.00000 0.04593 0.04587 -1.66916 D42 0.41924 0.00080 0.00000 0.04477 0.04478 0.46402 D43 2.43809 0.00064 0.00000 0.04477 0.04463 2.48272 D44 0.89800 -0.00005 0.00000 -0.00367 -0.00365 0.89435 D45 2.82440 0.00014 0.00000 0.00139 0.00142 2.82582 D46 -1.35291 -0.00032 0.00000 -0.00440 -0.00441 -1.35732 D47 -1.17191 0.00059 0.00000 -0.00154 -0.00150 -1.17341 D48 0.75449 0.00078 0.00000 0.00352 0.00358 0.75806 D49 2.86037 0.00033 0.00000 -0.00227 -0.00226 2.85811 D50 3.14003 -0.00021 0.00000 -0.01407 -0.01391 3.12612 D51 -1.21677 -0.00002 0.00000 -0.00901 -0.00883 -1.22560 D52 0.88912 -0.00047 0.00000 -0.01480 -0.01467 0.87445 D53 3.12069 -0.00042 0.00000 -0.01654 -0.01682 3.10386 D54 1.02792 -0.00143 0.00000 -0.03019 -0.02981 0.99811 D55 -1.07436 0.00095 0.00000 -0.00984 -0.00993 -1.08430 D56 0.39937 -0.00142 0.00000 -0.08152 -0.08165 0.31772 D57 2.50001 0.00180 0.00000 -0.06601 -0.06622 2.43379 D58 -1.63133 -0.00114 0.00000 -0.08575 -0.08569 -1.71702 D59 -0.64928 0.00076 0.00000 0.07689 0.07687 -0.57241 D60 -0.03010 0.00035 0.00000 0.00557 0.00561 -0.02449 D61 1.81931 -0.00012 0.00000 -0.00214 -0.00209 1.81722 D62 -1.89318 -0.00023 0.00000 -0.00493 -0.00490 -1.89808 D63 -1.81406 -0.00010 0.00000 -0.00483 -0.00485 -1.81891 D64 0.03535 -0.00058 0.00000 -0.01254 -0.01254 0.02280 D65 2.60605 -0.00069 0.00000 -0.01533 -0.01536 2.59069 D66 1.82940 0.00035 0.00000 0.00426 0.00429 1.83368 D67 -2.60438 -0.00013 0.00000 -0.00344 -0.00341 -2.60779 D68 -0.03368 -0.00024 0.00000 -0.00624 -0.00623 -0.03991 D69 -1.86714 0.00018 0.00000 -0.01692 -0.01693 -1.88407 D70 1.21963 0.00061 0.00000 0.01242 0.01242 1.23206 D71 0.09207 0.00009 0.00000 -0.01135 -0.01136 0.08071 D72 -3.10434 0.00051 0.00000 0.01799 0.01799 -3.08635 D73 2.76455 -0.00007 0.00000 -0.01749 -0.01748 2.74708 D74 -0.43186 0.00035 0.00000 0.01184 0.01187 -0.41998 D75 -1.25974 -0.00033 0.00000 0.00684 0.00680 -1.25294 D76 1.84449 0.00081 0.00000 0.03015 0.03011 1.87459 D77 3.02748 -0.00015 0.00000 0.00935 0.00930 3.03678 D78 -0.15148 0.00100 0.00000 0.03266 0.03262 -0.11887 D79 0.40836 0.00017 0.00000 0.01541 0.01541 0.42378 D80 -2.77060 0.00131 0.00000 0.03872 0.03872 -2.73187 D81 0.21117 -0.00085 0.00000 -0.03983 -0.03985 0.17132 D82 -2.96375 0.00021 0.00000 -0.01892 -0.01901 -2.98276 D83 -0.18914 0.00043 0.00000 0.03187 0.03192 -0.15722 D84 3.00130 0.00000 0.00000 0.00555 0.00569 3.00698 D85 -0.57587 0.00031 0.00000 -0.01589 -0.01594 -0.59181 D86 2.50466 0.00081 0.00000 0.01691 0.01681 2.52147 Item Value Threshold Converged? Maximum Force 0.007597 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.153632 0.001800 NO RMS Displacement 0.026811 0.001200 NO Predicted change in Energy=-8.461744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000639 0.024431 0.016307 2 6 0 0.004798 0.011651 1.523656 3 6 0 1.196615 -0.000020 2.256341 4 6 0 1.244632 0.086484 3.647121 5 6 0 0.097992 0.194111 4.436284 6 1 0 -0.811561 -0.297773 4.101117 7 6 0 0.157612 0.387116 5.926752 8 8 0 1.460459 0.813439 6.306236 9 1 0 1.455148 0.961110 7.263423 10 1 0 -0.607729 1.122116 6.220503 11 1 0 -0.115649 -0.568112 6.409697 12 1 0 2.203236 0.258870 4.127565 13 1 0 2.131179 0.116301 1.707785 14 1 0 -0.869070 -0.444527 1.983256 15 1 0 -0.991580 0.270568 -0.372825 16 1 0 0.715086 0.752203 -0.382798 17 1 0 0.283212 -0.962326 -0.374294 18 6 0 -0.723035 2.078413 3.556524 19 6 0 -0.781028 1.958459 2.156762 20 6 0 -2.202070 1.731771 1.802726 21 8 0 -2.740950 1.667506 0.729359 22 8 0 -2.923889 1.566047 2.990895 23 6 0 -2.095333 1.895311 4.070219 24 8 0 -2.528554 1.964596 5.192220 25 1 0 -0.142280 2.474587 1.453721 26 1 0 -0.012299 2.673374 4.112734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507413 0.000000 3 C 2.540033 1.399069 0.000000 4 C 3.838928 2.460060 1.394295 0.000000 5 C 4.424332 2.919825 2.448839 1.396118 0.000000 6 H 4.176971 2.721304 2.743106 2.140490 1.087002 7 C 5.923677 4.421717 3.834230 2.543366 1.504095 8 O 6.505424 5.063090 4.139200 2.765128 2.395121 9 H 7.450998 5.995824 5.105044 3.726516 3.228448 10 H 6.329733 4.865049 4.497714 3.335576 2.131355 11 H 6.421820 4.921791 4.392622 3.148124 2.126261 12 H 4.670596 3.416810 2.140511 1.086031 2.128745 13 H 2.722900 2.136902 1.089887 2.132576 3.403617 14 H 2.200678 1.087647 2.130544 2.741925 2.713007 15 H 1.092690 2.157880 3.431316 4.603748 4.931586 16 H 1.095992 2.165061 2.786174 4.118720 4.890380 17 H 1.098558 2.151362 2.946282 4.265690 4.951092 18 C 4.156181 2.988946 3.113747 2.801376 2.235768 19 C 2.988481 2.192808 2.785072 3.135085 3.013605 20 C 3.309472 2.811931 3.841345 4.241287 3.819726 21 O 3.273751 3.303315 4.540566 5.186312 4.896097 22 O 4.446363 3.625761 4.468858 4.471723 3.619823 23 C 4.931748 3.800488 4.209437 3.821810 2.799778 24 O 6.078213 4.867261 5.133808 4.489050 3.256501 25 H 2.844202 2.468314 2.925836 3.526693 3.762177 26 H 4.878294 3.713272 3.471989 2.913533 2.502717 6 7 8 9 10 6 H 0.000000 7 C 2.177455 0.000000 8 O 3.355505 1.422381 0.000000 9 H 4.089368 1.949296 0.968526 0.000000 10 H 2.559185 1.101027 2.092853 2.317124 0.000000 11 H 2.426296 1.104702 2.098452 2.352609 1.770538 12 H 3.065869 2.727288 2.367672 3.299452 3.609309 13 H 3.815654 4.665618 4.699108 5.660020 5.373817 14 H 2.123718 4.158950 5.069253 5.937841 4.525144 15 H 4.513488 6.404599 7.135618 8.048329 6.659163 16 H 4.851659 6.344642 6.730713 7.684792 6.744647 17 H 4.655048 6.445150 7.012042 7.962899 6.973523 18 C 2.439402 3.042040 3.732120 4.442291 2.832770 19 C 2.978595 4.190821 4.853191 5.663317 4.152528 20 C 3.366774 4.937994 5.876993 6.617278 4.736070 21 O 4.353575 6.087196 7.034402 7.797449 5.916142 22 O 3.027928 4.416422 5.548009 6.147878 3.999005 23 C 2.541386 3.285898 4.337496 4.865716 2.726631 24 O 3.042513 3.200541 4.298653 4.600733 2.335959 25 H 3.891352 4.945247 5.373554 6.212489 4.976749 26 H 3.076795 2.923441 3.231072 3.874543 2.683958 11 12 13 14 15 11 H 0.000000 12 H 3.356971 0.000000 13 H 5.255914 2.425046 0.000000 14 H 4.491802 3.812071 3.064622 0.000000 15 H 6.890082 5.519102 3.755577 2.465256 0.000000 16 H 6.969314 4.775075 2.603888 3.088677 1.773353 17 H 6.807131 5.044259 2.985544 2.674680 1.773450 18 C 3.938732 3.492834 3.926100 2.976865 4.333613 19 C 4.991366 3.959608 3.475065 2.410850 3.048298 20 C 5.555789 5.194327 4.625560 2.558467 2.886767 21 O 6.645030 6.162551 5.205881 3.088183 2.495304 22 O 4.912133 5.411852 5.413118 3.046313 4.089828 23 C 3.932016 4.599883 5.158428 3.366597 4.857849 24 O 3.703912 5.141286 6.104964 4.342258 6.016788 25 H 5.815532 4.190499 3.285525 3.054481 2.985847 26 H 3.974160 3.276987 4.113016 3.871697 5.181960 16 17 18 19 20 16 H 0.000000 17 H 1.768106 0.000000 18 C 4.398327 5.070499 0.000000 19 C 3.184772 4.008720 1.406088 0.000000 20 C 3.774369 4.263121 2.320240 1.481921 0.000000 21 O 3.744176 4.156877 3.497669 2.442013 1.202763 22 O 5.028546 5.291754 2.329423 2.332727 1.400083 23 C 5.388368 5.794589 1.476689 2.322219 2.275887 24 O 6.562920 6.889048 2.438925 3.502554 3.413132 25 H 2.659790 3.916000 2.217207 1.081043 2.217277 26 H 4.942651 5.782652 1.080969 2.219881 3.319315 21 22 23 24 25 21 O 0.000000 22 O 2.271190 0.000000 23 C 3.410288 1.399950 0.000000 24 O 4.477778 2.271776 1.204727 0.000000 25 H 2.815878 3.305404 3.316027 4.464389 0.000000 26 H 4.461450 3.310899 2.224010 2.828284 2.669600 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.622088 2.170770 -0.223853 2 6 0 -1.230890 1.618996 -0.403870 3 6 0 -0.098499 2.321530 0.022194 4 6 0 1.194698 1.803701 -0.037398 5 6 0 1.474463 0.527963 -0.530721 6 1 0 0.851684 0.131162 -1.328386 7 6 0 2.856446 -0.064970 -0.501480 8 8 0 3.675379 0.664733 0.404088 9 1 0 4.544521 0.237890 0.425038 10 1 0 2.782085 -1.124727 -0.212266 11 1 0 3.263498 -0.042440 -1.528207 12 1 0 1.992486 2.328461 0.479929 13 1 0 -0.253667 3.235238 0.595705 14 1 0 -1.110542 0.939102 -1.244249 15 1 0 -3.377534 1.399405 -0.391984 16 1 0 -2.766386 2.578486 0.783194 17 1 0 -2.803804 2.986596 -0.936761 18 6 0 0.217370 -0.651117 0.893408 19 6 0 -1.085576 -0.123178 0.919806 20 6 0 -1.940378 -1.047444 0.138053 21 8 0 -3.130944 -1.057526 -0.032504 22 8 0 -1.111143 -2.004362 -0.459365 23 6 0 0.177344 -1.878547 0.073393 24 8 0 1.039767 -2.680379 -0.180889 25 1 0 -1.524445 0.429334 1.738816 26 1 0 0.960290 -0.544472 1.671347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9293835 0.6024827 0.3937514 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.5310111300 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.000190 -0.000670 -0.003989 Ang= 0.46 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) = -689.098509243 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0091 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 0.000260937 0.000054566 -0.000117781 2 6 -0.002609947 0.002992276 0.000134256 3 6 0.001547539 0.000190205 0.001797596 4 6 0.001474878 -0.001096797 -0.001612608 5 6 -0.002255072 0.001981450 -0.001471889 6 1 0.000228520 -0.000386696 0.000430070 7 6 -0.000132973 0.001657699 0.000351111 8 8 -0.000288771 -0.000214029 -0.000589638 9 1 -0.000200932 0.000302846 -0.000306683 10 1 -0.000327452 -0.001959490 0.000405699 11 1 0.001164407 -0.000091769 0.000130253 12 1 -0.000050916 0.000084584 0.000274569 13 1 0.000010717 -0.000047336 0.000101542 14 1 0.000496206 -0.001683265 -0.000362032 15 1 -0.000032014 0.000411858 0.000144920 16 1 0.000676156 -0.000513201 0.000254238 17 1 -0.000827974 -0.000326190 0.000074623 18 6 0.001332341 -0.002491564 0.002907371 19 6 0.001099024 -0.002972108 -0.002616087 20 6 -0.000076006 0.001461213 0.000056793 21 8 -0.000327193 -0.000572819 0.000039474 22 8 0.000336096 -0.000626795 0.000434012 23 6 -0.000267478 0.002113937 -0.001371477 24 8 -0.000635491 0.000277236 0.000270208 25 1 -0.000347761 0.001255502 0.000467736 26 1 -0.000246840 0.000198686 0.000173726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992276 RMS 0.001125801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776549 RMS 0.000418966 Search for a saddle point. Step number 3 out of a maximum of 156 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 --- -0.00590 0.00022 0.01129 0.01232 0.01397 Eigenvalues --- 0.01633 0.01802 0.02132 0.02172 0.02235 Eigenvalues --- 0.02319 0.02955 0.03120 0.03295 0.03629 Eigenvalues --- 0.03983 0.04184 0.04379 0.04623 0.05084 Eigenvalues --- 0.05560 0.05642 0.05795 0.05882 0.06492 Eigenvalues --- 0.07077 0.07556 0.07718 0.07983 0.08684 Eigenvalues --- 0.09709 0.10662 0.13724 0.14234 0.14630 Eigenvalues --- 0.15733 0.15826 0.15995 0.16000 0.16000 Eigenvalues --- 0.16324 0.16917 0.17783 0.19430 0.20444 Eigenvalues --- 0.22631 0.24966 0.30339 0.31638 0.32071 Eigenvalues --- 0.32668 0.33202 0.33376 0.33863 0.34155 Eigenvalues --- 0.34427 0.34755 0.34845 0.34945 0.35128 Eigenvalues --- 0.35855 0.35868 0.36137 0.41917 0.42278 Eigenvalues --- 0.42560 0.44194 0.45437 0.46287 0.48477 Eigenvalues --- 0.99293 1.03463 Eigenvectors required to have negative eigenvalues: D57 D58 D56 D59 D37 1 -0.39895 -0.38692 -0.38498 0.34747 0.22105 D36 D43 D42 D40 D39 1 0.22020 0.21657 0.21572 0.20190 0.20104 RFO step: Lambda0=3.064061001D-04 Lambda=-2.47292105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06609103 RMS(Int)= 0.02022239 Iteration 2 RMS(Cart)= 0.02123557 RMS(Int)= 0.00083807 Iteration 3 RMS(Cart)= 0.00079669 RMS(Int)= 0.00034098 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00034098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84860 -0.00036 0.00000 -0.00436 -0.00436 2.84424 R2 2.06488 0.00007 0.00000 0.00040 0.00040 2.06529 R3 2.07112 0.00001 0.00000 0.00037 0.00037 2.07149 R4 2.07597 0.00005 0.00000 0.00071 0.00071 2.07668 R5 2.64386 0.00178 0.00000 0.01402 0.01390 2.65776 R6 2.05536 0.00015 0.00000 0.00152 0.00152 2.05688 R7 4.14381 -0.00107 0.00000 -0.09767 -0.09762 4.04618 R8 2.63484 -0.00145 0.00000 -0.01235 -0.01232 2.62252 R9 2.05959 -0.00005 0.00000 -0.00049 -0.00049 2.05909 R10 2.63828 0.00097 0.00000 0.01153 0.01169 2.64997 R11 2.05230 0.00009 0.00000 -0.00181 -0.00181 2.05049 R12 2.05414 -0.00015 0.00000 -0.00060 -0.00060 2.05353 R13 2.84233 -0.00020 0.00000 0.02047 0.02047 2.86280 R14 4.22499 -0.00157 0.00000 -0.11504 -0.11503 4.10995 R15 2.68791 -0.00066 0.00000 0.00041 0.00041 2.68832 R16 2.08064 -0.00057 0.00000 -0.00811 -0.00832 2.07232 R17 2.08759 -0.00015 0.00000 -0.00373 -0.00373 2.08386 R18 1.83025 -0.00026 0.00000 -0.00112 -0.00112 1.82913 R19 4.41432 0.00041 0.00000 0.03919 0.03892 4.45324 R20 2.65712 0.00146 0.00000 0.01804 0.01801 2.67514 R21 2.79054 0.00007 0.00000 0.00041 0.00047 2.79100 R22 2.04274 0.00004 0.00000 0.00032 0.00032 2.04305 R23 2.80042 0.00026 0.00000 0.00487 0.00515 2.80557 R24 2.04288 0.00009 0.00000 0.00102 0.00102 2.04390 R25 2.27289 0.00014 0.00000 0.00080 0.00080 2.27369 R26 2.64577 0.00002 0.00000 0.00067 0.00079 2.64656 R27 2.64552 -0.00042 0.00000 -0.00765 -0.00778 2.63775 R28 2.27660 0.00062 0.00000 0.00361 0.00376 2.28036 A1 1.94045 -0.00017 0.00000 -0.00495 -0.00497 1.93547 A2 1.94702 -0.00028 0.00000 -0.00541 -0.00542 1.94160 A3 1.92516 -0.00009 0.00000 -0.00477 -0.00480 1.92037 A4 1.88911 0.00036 0.00000 0.01404 0.01404 1.90316 A5 1.88603 0.00000 0.00000 -0.00376 -0.00380 1.88223 A6 1.87365 0.00021 0.00000 0.00553 0.00552 1.87917 A7 2.12565 -0.00024 0.00000 -0.00664 -0.00694 2.11871 A8 2.00778 -0.00016 0.00000 -0.01387 -0.01457 1.99320 A9 1.85447 0.00004 0.00000 0.01066 0.01071 1.86518 A10 2.04838 0.00017 0.00000 -0.00656 -0.00742 2.04096 A11 1.73299 0.00015 0.00000 0.01031 0.01033 1.74332 A12 1.53322 0.00037 0.00000 0.03740 0.03764 1.57087 A13 2.15459 -0.00014 0.00000 -0.00901 -0.00930 2.14529 A14 2.05555 0.00015 0.00000 0.00471 0.00458 2.06013 A15 2.05544 -0.00003 0.00000 -0.00117 -0.00121 2.05423 A16 2.14162 -0.00043 0.00000 -0.00635 -0.00637 2.13525 A17 2.07318 0.00045 0.00000 0.01215 0.01183 2.08501 A18 2.05177 -0.00005 0.00000 -0.01167 -0.01185 2.03992 A19 2.06924 0.00009 0.00000 0.00118 0.00074 2.06998 A20 2.13823 -0.00035 0.00000 -0.02460 -0.02482 2.11341 A21 1.71545 0.00052 0.00000 0.01175 0.01169 1.72715 A22 1.97880 0.00010 0.00000 0.01617 0.01668 1.99548 A23 1.52355 0.00049 0.00000 0.03761 0.03762 1.56118 A24 1.87165 -0.00061 0.00000 -0.02715 -0.02777 1.84388 A25 1.91680 -0.00072 0.00000 -0.00368 -0.00345 1.91335 A26 1.89915 0.00026 0.00000 -0.00481 -0.00568 1.89347 A27 1.88857 0.00019 0.00000 0.01218 0.01225 1.90082 A28 1.94490 0.00022 0.00000 -0.01352 -0.01349 1.93140 A29 1.94885 0.00001 0.00000 -0.00825 -0.00830 1.94055 A30 1.86361 0.00006 0.00000 0.01931 0.01963 1.88324 A31 1.88005 -0.00019 0.00000 0.02225 0.02225 1.90230 A32 2.33908 0.00042 0.00000 -0.00507 -0.00624 2.33283 A33 1.91237 -0.00026 0.00000 0.00420 0.00420 1.91656 A34 1.67084 0.00072 0.00000 0.03872 0.03873 1.70957 A35 1.59075 -0.00003 0.00000 -0.00050 -0.00043 1.59032 A36 1.87276 -0.00029 0.00000 -0.00299 -0.00356 1.86920 A37 2.19729 0.00021 0.00000 0.00120 0.00101 2.19830 A38 2.09471 -0.00011 0.00000 -0.01929 -0.01937 2.07533 A39 1.92664 -0.00018 0.00000 0.00169 0.00159 1.92823 A40 1.71011 0.00030 0.00000 -0.00496 -0.00499 1.70512 A41 1.59516 0.00040 0.00000 0.04500 0.04530 1.64046 A42 1.86547 -0.00025 0.00000 -0.00480 -0.00470 1.86077 A43 2.19236 -0.00012 0.00000 -0.02288 -0.02337 2.16900 A44 2.07631 0.00010 0.00000 0.00226 0.00154 2.07785 A45 2.27970 0.00045 0.00000 0.00970 0.00806 2.28776 A46 1.88571 -0.00001 0.00000 -0.00080 -0.00150 1.88421 A47 2.11768 -0.00045 0.00000 -0.01004 -0.01155 2.10613 A48 1.89791 0.00027 0.00000 0.00188 0.00199 1.89990 A49 1.88701 0.00021 0.00000 0.00021 -0.00051 1.88650 A50 2.27974 -0.00001 0.00000 0.00523 0.00516 2.28489 A51 2.11616 -0.00021 0.00000 -0.00656 -0.00691 2.10926 A52 1.66447 -0.00073 0.00000 -0.03735 -0.03818 1.62628 D1 -2.90554 0.00016 0.00000 0.24471 0.24485 -2.66069 D2 0.71745 0.00064 0.00000 0.30659 0.30648 1.02393 D3 -0.94647 0.00025 0.00000 0.26281 0.26283 -0.68364 D4 -0.79497 0.00031 0.00000 0.25548 0.25560 -0.53938 D5 2.82802 0.00079 0.00000 0.31736 0.31723 -3.13793 D6 1.16410 0.00040 0.00000 0.27358 0.27358 1.43768 D7 1.28570 0.00033 0.00000 0.25578 0.25589 1.54159 D8 -1.37449 0.00081 0.00000 0.31766 0.31753 -1.05697 D9 -3.03841 0.00042 0.00000 0.27388 0.27387 -2.76454 D10 3.05683 0.00010 0.00000 -0.00006 -0.00002 3.05681 D11 0.12055 0.00022 0.00000 0.03154 0.03161 0.15215 D12 -0.57673 -0.00048 0.00000 -0.06519 -0.06510 -0.64183 D13 2.77017 -0.00036 0.00000 -0.03359 -0.03347 2.73670 D14 1.03590 0.00005 0.00000 -0.01832 -0.01819 1.01771 D15 -1.90038 0.00017 0.00000 0.01328 0.01344 -1.88694 D16 -3.06683 -0.00009 0.00000 -0.01159 -0.01152 -3.07835 D17 1.27194 0.00011 0.00000 -0.00452 -0.00452 1.26742 D18 -0.81388 -0.00009 0.00000 -0.01416 -0.01383 -0.82771 D19 -0.84784 -0.00027 0.00000 -0.00948 -0.00950 -0.85733 D20 -2.79225 -0.00007 0.00000 -0.00241 -0.00250 -2.79475 D21 1.40512 -0.00027 0.00000 -0.01204 -0.01181 1.39330 D22 1.20087 -0.00003 0.00000 -0.00953 -0.00956 1.19131 D23 -0.74354 0.00017 0.00000 -0.00246 -0.00257 -0.74611 D24 -2.82936 -0.00003 0.00000 -0.01210 -0.01187 -2.84123 D25 -0.00080 0.00008 0.00000 0.01502 0.01504 0.01424 D26 -2.94264 0.00023 0.00000 0.05112 0.05134 -2.89130 D27 2.93550 -0.00002 0.00000 -0.01594 -0.01585 2.91965 D28 -0.00635 0.00013 0.00000 0.02017 0.02045 0.01411 D29 0.56866 0.00058 0.00000 0.04907 0.04895 0.61761 D30 -3.06237 0.00024 0.00000 0.03659 0.03675 -3.02562 D31 -1.02709 -0.00029 0.00000 -0.00079 -0.00102 -1.02811 D32 -2.77037 0.00048 0.00000 0.01595 0.01608 -2.75429 D33 -0.11822 0.00015 0.00000 0.00346 0.00387 -0.11434 D34 1.91707 -0.00039 0.00000 -0.03392 -0.03390 1.88317 D35 0.28790 0.00036 0.00000 -0.02167 -0.02143 0.26648 D36 2.42109 0.00035 0.00000 -0.04377 -0.04370 2.37738 D37 -1.84340 0.00067 0.00000 -0.01698 -0.01683 -1.86023 D38 2.96289 0.00005 0.00000 -0.03667 -0.03659 2.92630 D39 -1.18711 0.00004 0.00000 -0.05877 -0.05887 -1.24598 D40 0.83158 0.00036 0.00000 -0.03198 -0.03199 0.79959 D41 -1.66916 0.00037 0.00000 -0.00053 -0.00098 -1.67014 D42 0.46402 0.00036 0.00000 -0.02263 -0.02325 0.44077 D43 2.48272 0.00068 0.00000 0.00416 0.00362 2.48634 D44 0.89435 0.00022 0.00000 -0.00739 -0.00723 0.88712 D45 2.82582 0.00014 0.00000 0.00655 0.00663 2.83245 D46 -1.35732 0.00009 0.00000 -0.00980 -0.00948 -1.36680 D47 -1.17341 0.00005 0.00000 -0.01415 -0.01449 -1.18790 D48 0.75806 -0.00003 0.00000 -0.00021 -0.00063 0.75743 D49 2.85811 -0.00009 0.00000 -0.01656 -0.01674 2.84137 D50 3.12612 -0.00016 0.00000 -0.04081 -0.04083 3.08529 D51 -1.22560 -0.00024 0.00000 -0.02687 -0.02696 -1.25256 D52 0.87445 -0.00030 0.00000 -0.04322 -0.04307 0.83137 D53 3.10386 -0.00015 0.00000 -0.08527 -0.08555 3.01831 D54 0.99811 -0.00014 0.00000 -0.06795 -0.06760 0.93051 D55 -1.08430 -0.00038 0.00000 -0.07777 -0.07784 -1.16213 D56 0.31772 -0.00031 0.00000 0.07595 0.07579 0.39350 D57 2.43379 -0.00089 0.00000 0.05954 0.05943 2.49322 D58 -1.71702 -0.00070 0.00000 0.05385 0.05372 -1.66329 D59 -0.57241 0.00011 0.00000 -0.10259 -0.10207 -0.67448 D60 -0.02449 0.00024 0.00000 0.01121 0.01124 -0.01325 D61 1.81722 0.00038 0.00000 0.00398 0.00399 1.82121 D62 -1.89808 -0.00007 0.00000 -0.03808 -0.03760 -1.93569 D63 -1.81891 -0.00034 0.00000 -0.03309 -0.03296 -1.85187 D64 0.02280 -0.00020 0.00000 -0.04032 -0.04022 -0.01741 D65 2.59069 -0.00066 0.00000 -0.08238 -0.08181 2.50888 D66 1.83368 0.00010 0.00000 0.01484 0.01488 1.84856 D67 -2.60779 0.00025 0.00000 0.00762 0.00762 -2.60017 D68 -0.03991 -0.00021 0.00000 -0.03444 -0.03397 -0.07388 D69 -1.88407 0.00046 0.00000 0.03933 0.03902 -1.84505 D70 1.23206 -0.00000 0.00000 -0.01276 -0.01332 1.21873 D71 0.08071 0.00038 0.00000 0.05780 0.05763 0.13835 D72 -3.08635 -0.00008 0.00000 0.00571 0.00529 -3.08105 D73 2.74708 0.00008 0.00000 0.01999 0.02044 2.76752 D74 -0.41998 -0.00038 0.00000 -0.03210 -0.03190 -0.45188 D75 -1.25294 0.00006 0.00000 0.10487 0.10499 -1.14795 D76 1.87459 -0.00018 0.00000 0.00853 0.00867 1.88326 D77 3.03678 0.00021 0.00000 0.10639 0.10656 -3.13984 D78 -0.11887 -0.00002 0.00000 0.01005 0.01024 -0.10863 D79 0.42378 0.00071 0.00000 0.15470 0.15511 0.57889 D80 -2.73187 0.00047 0.00000 0.05836 0.05879 -2.67308 D81 0.17132 0.00031 0.00000 0.02733 0.02708 0.19840 D82 -2.98276 0.00011 0.00000 -0.05810 -0.05712 -3.03988 D83 -0.15722 -0.00045 0.00000 -0.05237 -0.05232 -0.20954 D84 3.00698 -0.00004 0.00000 -0.00632 -0.00646 3.00052 D85 -0.59181 0.00056 0.00000 0.07551 0.07526 -0.51655 D86 2.52147 0.00005 0.00000 0.01771 0.01741 2.53887 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.559058 0.001800 NO RMS Displacement 0.080719 0.001200 NO Predicted change in Energy=-2.124321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001971 0.066189 0.016181 2 6 0 -0.000472 0.039378 1.521047 3 6 0 1.198554 -0.001753 2.254995 4 6 0 1.237668 0.071297 3.640296 5 6 0 0.076188 0.175610 4.419099 6 1 0 -0.817986 -0.348422 4.092419 7 6 0 0.155036 0.403076 5.914778 8 8 0 1.466621 0.828424 6.264942 9 1 0 1.477765 1.077789 7.200134 10 1 0 -0.584984 1.164034 6.190284 11 1 0 -0.112075 -0.532849 6.433152 12 1 0 2.181367 0.269435 4.137848 13 1 0 2.134976 0.131849 1.714118 14 1 0 -0.862915 -0.461473 1.957013 15 1 0 -0.891337 0.566409 -0.366201 16 1 0 0.891272 0.577271 -0.370553 17 1 0 0.008607 -0.959394 -0.378516 18 6 0 -0.725154 2.018322 3.586976 19 6 0 -0.767000 1.928699 2.174815 20 6 0 -2.187553 1.705462 1.805533 21 8 0 -2.712846 1.565782 0.732123 22 8 0 -2.917739 1.525857 2.987043 23 6 0 -2.112668 1.875291 4.072451 24 8 0 -2.570738 1.940815 5.186921 25 1 0 -0.134953 2.500781 1.509186 26 1 0 -0.027301 2.607827 4.165201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505106 0.000000 3 C 2.539431 1.406426 0.000000 4 C 3.828992 2.454633 1.387777 0.000000 5 C 4.404903 2.902265 2.444281 1.402302 0.000000 6 H 4.178510 2.725926 2.750044 2.146228 1.086683 7 C 5.910192 4.411500 3.827118 2.540755 1.514930 8 O 6.463220 5.027872 4.103746 2.741246 2.401375 9 H 7.403410 5.959489 5.069297 3.707172 3.242298 10 H 6.298359 4.838211 4.475106 3.319424 2.133360 11 H 6.445879 4.946582 4.410987 3.160196 2.143307 12 H 4.666820 3.414820 2.141168 1.085074 2.125955 13 H 2.727088 2.146151 1.089625 2.125791 3.399624 14 H 2.189357 1.088452 2.133024 2.744036 2.711026 15 H 1.092903 2.152465 3.400164 4.563969 4.897747 16 H 1.096186 2.159325 2.706139 4.057451 4.875086 17 H 1.098931 2.146152 3.044410 4.327096 4.930509 18 C 4.134019 2.951177 3.091202 2.765216 2.174894 19 C 2.952958 2.141147 2.756170 3.101011 2.970033 20 C 3.268488 2.764071 3.818680 4.215328 3.780966 21 O 3.183016 3.210808 4.480553 5.128111 4.827534 22 O 4.413770 3.587369 4.451219 4.450831 3.582953 23 C 4.919134 3.787032 4.217894 3.829609 2.792879 24 O 6.072034 4.864191 5.155319 4.515650 3.272875 25 H 2.859204 2.465102 2.932088 3.511141 3.730763 26 H 4.865711 3.686353 3.458542 2.882648 2.447622 6 7 8 9 10 6 H 0.000000 7 C 2.198298 0.000000 8 O 3.365153 1.422600 0.000000 9 H 4.118549 1.963922 0.967932 0.000000 10 H 2.596700 1.096626 2.080214 2.298297 0.000000 11 H 2.451806 1.102731 2.091325 2.389562 1.778212 12 H 3.062668 2.698399 2.312544 3.244393 3.558862 13 H 3.821906 4.651803 4.652086 5.605631 5.338506 14 H 2.138868 4.177029 5.064467 5.944614 4.543138 15 H 4.552097 6.369637 7.042774 7.945035 6.590790 16 H 4.867914 6.330701 6.665125 7.609849 6.750423 17 H 4.587571 6.440755 7.032612 7.984014 6.928956 18 C 2.421894 2.966886 3.659403 4.335016 2.743478 19 C 2.977429 4.143066 4.788403 5.569277 4.091679 20 C 3.365115 4.906101 5.831681 6.552118 4.699725 21 O 4.306537 6.036269 6.973071 7.722339 5.872029 22 O 3.023862 4.390241 5.518482 6.105027 3.979122 23 C 2.573228 3.271707 4.325997 4.828003 2.706459 24 O 3.083938 3.213138 4.324327 4.603066 2.356553 25 H 3.906096 4.888118 5.289521 6.083803 4.888978 26 H 3.061028 2.820495 3.131611 3.717131 2.548826 11 12 13 14 15 11 H 0.000000 12 H 3.342447 0.000000 13 H 5.268808 2.428075 0.000000 14 H 4.539237 3.815485 3.065678 0.000000 15 H 6.931581 5.460418 3.697992 2.540605 0.000000 16 H 6.966309 4.699446 2.468006 3.094144 1.782648 17 H 6.826077 5.160277 3.176693 2.542080 1.771475 18 C 3.871053 3.436558 3.904705 2.970714 4.214651 19 C 4.962013 3.911461 3.444180 2.401991 2.885837 20 C 5.543690 5.156484 4.600964 2.544252 2.773814 21 O 6.608327 6.101869 5.149938 3.005389 2.350098 22 O 4.897518 5.376229 5.393842 3.038543 4.033745 23 C 3.921022 4.584953 5.161764 3.390786 4.786069 24 O 3.703664 5.145538 6.121802 4.372636 5.962092 25 H 5.783500 4.153807 3.287311 3.083087 2.798390 26 H 3.874872 3.216682 4.100453 3.872331 5.044556 16 17 18 19 20 16 H 0.000000 17 H 1.772145 0.000000 18 C 4.511264 5.013016 0.000000 19 C 3.324925 3.932194 1.415621 0.000000 20 C 3.935395 4.085908 2.325948 1.484646 0.000000 21 O 3.896501 3.875093 3.507977 2.449364 1.203184 22 O 5.165447 5.105582 2.325913 2.334025 1.400499 23 C 5.518043 5.687386 1.476936 2.326950 2.274504 24 O 6.688070 6.785154 2.443769 3.510896 3.411159 25 H 2.878619 3.944215 2.213214 1.081584 2.221153 26 H 5.053711 5.776826 1.081137 2.229351 3.324001 21 22 23 24 25 21 O 0.000000 22 O 2.264562 0.000000 23 C 3.407903 1.395835 0.000000 24 O 4.472814 2.265405 1.206716 0.000000 25 H 2.850190 3.298248 3.297412 4.446610 0.000000 26 H 4.481521 3.303536 2.212231 2.820973 2.660350 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.649910 2.112596 -0.187717 2 6 0 -1.257671 1.575665 -0.384493 3 6 0 -0.125598 2.316953 -0.001170 4 6 0 1.165866 1.814654 -0.076952 5 6 0 1.443100 0.527747 -0.560131 6 1 0 0.835354 0.134224 -1.370479 7 6 0 2.842545 -0.048477 -0.492799 8 8 0 3.634771 0.723779 0.401511 9 1 0 4.489173 0.285736 0.524013 10 1 0 2.774473 -1.088030 -0.150328 11 1 0 3.276181 -0.053311 -1.506678 12 1 0 1.969311 2.327684 0.441374 13 1 0 -0.281378 3.228932 0.574426 14 1 0 -1.149598 0.921386 -1.247607 15 1 0 -3.368751 1.297920 -0.069364 16 1 0 -2.702953 2.766758 0.690282 17 1 0 -2.952412 2.704078 -1.063097 18 6 0 0.264434 -0.627126 0.856619 19 6 0 -1.051925 -0.110175 0.919396 20 6 0 -1.914637 -1.052702 0.163390 21 8 0 -3.096645 -1.036356 -0.060754 22 8 0 -1.086187 -2.007173 -0.439977 23 6 0 0.199875 -1.887393 0.089223 24 8 0 1.054337 -2.698629 -0.171454 25 1 0 -1.463194 0.406517 1.775966 26 1 0 1.027121 -0.515318 1.614686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9362979 0.6109443 0.3979572 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 920.0550784688 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 0.003467 -0.001900 -0.005314 Ang= 0.76 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) = -689.099406370 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0091 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 0.002113686 -0.000377137 -0.000574967 2 6 -0.005261542 0.006146827 0.000897347 3 6 0.003900367 0.001346172 0.004958852 4 6 0.001827842 -0.000828122 -0.004064216 5 6 -0.004151053 0.009367256 0.002009027 6 1 0.000053203 -0.001346769 0.001643300 7 6 0.001083234 0.000783473 -0.001508826 8 8 0.002550217 0.000097046 -0.003155108 9 1 -0.002360935 -0.000475110 -0.000017872 10 1 -0.003312100 -0.002323726 0.001831934 11 1 -0.000295322 -0.000269289 -0.000041693 12 1 0.001145640 -0.001395752 -0.000418838 13 1 -0.000217169 -0.000824129 -0.000560576 14 1 0.000203916 -0.000870751 0.000094476 15 1 -0.000439705 -0.000648476 -0.000589344 16 1 -0.000315883 0.000001540 -0.000120863 17 1 -0.000535978 0.000405549 -0.000162379 18 6 0.003263456 -0.004694508 0.007806471 19 6 0.002002789 -0.005264154 -0.006127564 20 6 -0.000369063 -0.007329369 0.000851559 21 8 -0.000044535 0.004676554 -0.000593052 22 8 -0.000784715 0.003608238 -0.001424129 23 6 -0.001476532 -0.004850940 0.003107968 24 8 0.001751793 0.002351324 -0.001765364 25 1 -0.000269563 0.000497399 -0.000447253 26 1 -0.000062044 0.002216854 -0.001628888 ------------------------------------------------------------------- Cartesian Forces: Max 0.009367256 RMS 0.002797675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005149828 RMS 0.001153781 Search for a saddle point. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00553 -0.00078 0.01134 0.01324 0.01419 Eigenvalues --- 0.01658 0.01844 0.02140 0.02188 0.02282 Eigenvalues --- 0.02318 0.02965 0.03120 0.03308 0.03628 Eigenvalues --- 0.04021 0.04185 0.04397 0.04620 0.05082 Eigenvalues --- 0.05563 0.05642 0.05795 0.05950 0.06499 Eigenvalues --- 0.07074 0.07553 0.07721 0.07982 0.08680 Eigenvalues --- 0.09704 0.10667 0.13713 0.14225 0.14615 Eigenvalues --- 0.15709 0.15808 0.15995 0.16000 0.16000 Eigenvalues --- 0.16327 0.16889 0.17792 0.19384 0.20440 Eigenvalues --- 0.22608 0.24730 0.30336 0.31642 0.32091 Eigenvalues --- 0.32663 0.33208 0.33377 0.33863 0.34155 Eigenvalues --- 0.34427 0.34756 0.34845 0.34945 0.35128 Eigenvalues --- 0.35855 0.35868 0.36129 0.41911 0.42279 Eigenvalues --- 0.42554 0.44206 0.45477 0.46312 0.48477 Eigenvalues --- 0.99249 1.03463 Eigenvectors required to have negative eigenvalues: D57 D58 D56 D59 D43 1 0.39084 0.38118 0.37254 -0.32661 -0.22229 D37 D42 D36 D40 D41 1 -0.22226 -0.21395 -0.21391 -0.19725 -0.19667 RFO step: Lambda0=8.182906271D-04 Lambda=-4.54649635D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.05965662 RMS(Int)= 0.00722402 Iteration 2 RMS(Cart)= 0.00701918 RMS(Int)= 0.00107466 Iteration 3 RMS(Cart)= 0.00007943 RMS(Int)= 0.00107269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 0.00144 0.00000 0.00473 0.00473 2.84897 R2 2.06529 0.00027 0.00000 0.00114 0.00114 2.06642 R3 2.07149 -0.00021 0.00000 -0.00061 -0.00061 2.07088 R4 2.07668 -0.00032 0.00000 -0.00103 -0.00103 2.07565 R5 2.65776 0.00346 0.00000 0.01847 0.01853 2.67629 R6 2.05688 0.00028 0.00000 0.00179 0.00179 2.05866 R7 4.04618 -0.00489 0.00000 -0.17725 -0.17681 3.86938 R8 2.62252 -0.00253 0.00000 -0.01448 -0.01481 2.60771 R9 2.05909 -0.00001 0.00000 -0.00026 -0.00026 2.05884 R10 2.64997 0.00437 0.00000 0.01975 0.01935 2.66931 R11 2.05049 0.00055 0.00000 -0.00004 -0.00004 2.05045 R12 2.05353 0.00011 0.00000 0.00075 0.00075 2.05428 R13 2.86280 -0.00352 0.00000 0.00535 0.00441 2.86721 R14 4.10995 -0.00515 0.00000 -0.19474 -0.19461 3.91534 R15 2.68832 -0.00072 0.00000 0.00115 0.00115 2.68947 R16 2.07232 0.00053 0.00000 -0.00280 -0.00381 2.06851 R17 2.08386 0.00028 0.00000 -0.00155 -0.00155 2.08231 R18 1.82913 -0.00017 0.00000 -0.00070 -0.00070 1.82843 R19 4.45324 -0.00064 0.00000 -0.02181 -0.02220 4.43105 R20 2.67514 0.00443 0.00000 0.02587 0.02632 2.70146 R21 2.79100 0.00143 0.00000 0.00687 0.00687 2.79787 R22 2.04305 0.00030 0.00000 0.00134 0.00134 2.04440 R23 2.80557 0.00043 0.00000 0.00354 0.00453 2.81010 R24 2.04390 0.00038 0.00000 0.00209 0.00209 2.04599 R25 2.27369 0.00001 0.00000 0.00052 0.00052 2.27421 R26 2.64656 0.00025 0.00000 0.00083 0.00129 2.64785 R27 2.63775 0.00140 0.00000 0.00052 -0.00015 2.63760 R28 2.28036 -0.00147 0.00000 0.00116 0.00231 2.28267 A1 1.93547 0.00055 0.00000 0.00128 0.00125 1.93673 A2 1.94160 0.00029 0.00000 0.00216 0.00215 1.94375 A3 1.92037 0.00018 0.00000 -0.00249 -0.00250 1.91786 A4 1.90316 -0.00022 0.00000 0.00840 0.00837 1.91153 A5 1.88223 -0.00078 0.00000 -0.01375 -0.01377 1.86845 A6 1.87917 -0.00007 0.00000 0.00406 0.00406 1.88323 A7 2.11871 -0.00050 0.00000 -0.00982 -0.01056 2.10815 A8 1.99320 0.00022 0.00000 -0.00890 -0.00970 1.98350 A9 1.86518 0.00083 0.00000 0.02026 0.02042 1.88560 A10 2.04096 -0.00013 0.00000 -0.01290 -0.01342 2.02754 A11 1.74332 0.00002 0.00000 0.01069 0.01099 1.75431 A12 1.57087 -0.00007 0.00000 0.02863 0.02865 1.59951 A13 2.14529 0.00005 0.00000 -0.00684 -0.00706 2.13823 A14 2.06013 -0.00048 0.00000 0.00075 0.00085 2.06098 A15 2.05423 0.00056 0.00000 0.00681 0.00689 2.06113 A16 2.13525 0.00014 0.00000 -0.00780 -0.00850 2.12675 A17 2.08501 -0.00107 0.00000 0.00215 0.00241 2.08741 A18 2.03992 0.00102 0.00000 0.00400 0.00436 2.04428 A19 2.06998 0.00024 0.00000 -0.00692 -0.00772 2.06226 A20 2.11341 0.00027 0.00000 -0.00275 -0.00230 2.11111 A21 1.72715 -0.00005 0.00000 0.01495 0.01558 1.74273 A22 1.99548 -0.00101 0.00000 -0.01242 -0.01294 1.98254 A23 1.56118 0.00029 0.00000 0.02916 0.02935 1.59053 A24 1.84388 0.00078 0.00000 0.00207 0.00073 1.84461 A25 1.91335 -0.00147 0.00000 -0.00243 -0.00087 1.91248 A26 1.89347 0.00038 0.00000 -0.01072 -0.01459 1.87888 A27 1.90082 -0.00015 0.00000 0.00048 0.00095 1.90177 A28 1.93140 0.00083 0.00000 0.00145 0.00242 1.93382 A29 1.94055 0.00078 0.00000 0.00450 0.00393 1.94448 A30 1.88324 -0.00037 0.00000 0.00644 0.00767 1.89091 A31 1.90230 -0.00439 0.00000 -0.01597 -0.01597 1.88633 A32 2.33283 -0.00040 0.00000 -0.01838 -0.02253 2.31030 A33 1.91656 0.00013 0.00000 0.00902 0.00883 1.92540 A34 1.70957 0.00052 0.00000 0.02993 0.02978 1.73934 A35 1.59032 0.00045 0.00000 0.02013 0.02058 1.61091 A36 1.86920 -0.00047 0.00000 -0.00269 -0.00296 1.86624 A37 2.19830 -0.00066 0.00000 -0.01764 -0.01813 2.18017 A38 2.07533 0.00059 0.00000 -0.01215 -0.01326 2.06208 A39 1.92823 0.00016 0.00000 0.01069 0.01085 1.93908 A40 1.70512 0.00106 0.00000 0.01510 0.01472 1.71984 A41 1.64046 0.00001 0.00000 0.03428 0.03473 1.67519 A42 1.86077 -0.00038 0.00000 -0.00226 -0.00186 1.85891 A43 2.16900 -0.00014 0.00000 -0.02595 -0.02691 2.14208 A44 2.07785 -0.00018 0.00000 -0.00941 -0.01084 2.06701 A45 2.28776 -0.00099 0.00000 0.00640 -0.00076 2.28701 A46 1.88421 0.00044 0.00000 0.00794 0.00432 1.88853 A47 2.10613 0.00081 0.00000 0.00478 -0.00238 2.10375 A48 1.89990 0.00087 0.00000 0.00992 0.01108 1.91099 A49 1.88650 -0.00022 0.00000 0.00545 0.00369 1.89019 A50 2.28489 -0.00018 0.00000 -0.00282 -0.00294 2.28195 A51 2.10926 0.00052 0.00000 0.00271 0.00178 2.11104 A52 1.62628 -0.00052 0.00000 -0.04595 -0.04633 1.57995 D1 -2.66069 -0.00075 0.00000 0.17207 0.17211 -2.48858 D2 1.02393 0.00005 0.00000 0.23627 0.23615 1.26009 D3 -0.68364 -0.00036 0.00000 0.19639 0.19647 -0.48717 D4 -0.53938 -0.00045 0.00000 0.18514 0.18518 -0.35419 D5 -3.13793 0.00034 0.00000 0.24933 0.24922 -2.88872 D6 1.43768 -0.00007 0.00000 0.20945 0.20954 1.64721 D7 1.54159 -0.00024 0.00000 0.18995 0.18999 1.73158 D8 -1.05697 0.00056 0.00000 0.25415 0.25402 -0.80294 D9 -2.76454 0.00015 0.00000 0.21427 0.21434 -2.55020 D10 3.05681 0.00071 0.00000 0.01038 0.01009 3.06690 D11 0.15215 -0.00000 0.00000 0.00581 0.00573 0.15788 D12 -0.64183 -0.00001 0.00000 -0.05427 -0.05435 -0.69618 D13 2.73670 -0.00072 0.00000 -0.05884 -0.05872 2.67798 D14 1.01771 -0.00011 0.00000 -0.01876 -0.01904 0.99867 D15 -1.88694 -0.00083 0.00000 -0.02333 -0.02341 -1.91035 D16 -3.07835 0.00038 0.00000 0.00767 0.00791 -3.07044 D17 1.26742 0.00027 0.00000 0.00027 -0.00009 1.26733 D18 -0.82771 0.00028 0.00000 0.00075 0.00087 -0.82684 D19 -0.85733 0.00019 0.00000 0.01109 0.01117 -0.84617 D20 -2.79475 0.00009 0.00000 0.00369 0.00317 -2.79159 D21 1.39330 0.00010 0.00000 0.00418 0.00413 1.39744 D22 1.19131 0.00005 0.00000 0.00453 0.00465 1.19596 D23 -0.74611 -0.00005 0.00000 -0.00287 -0.00335 -0.74946 D24 -2.84123 -0.00005 0.00000 -0.00239 -0.00239 -2.84362 D25 0.01424 -0.00030 0.00000 -0.00808 -0.00805 0.00619 D26 -2.89130 -0.00092 0.00000 -0.00039 -0.00009 -2.89139 D27 2.91965 0.00028 0.00000 -0.00429 -0.00446 2.91519 D28 0.01411 -0.00034 0.00000 0.00340 0.00351 0.01761 D29 0.61761 0.00072 0.00000 0.06137 0.06165 0.67927 D30 -3.02562 -0.00070 0.00000 0.00835 0.00929 -3.01633 D31 -1.02811 0.00036 0.00000 0.02068 0.02066 -1.00745 D32 -2.75429 0.00106 0.00000 0.05369 0.05368 -2.70061 D33 -0.11434 -0.00036 0.00000 0.00066 0.00132 -0.11302 D34 1.88317 0.00070 0.00000 0.01300 0.01269 1.89586 D35 0.26648 0.00054 0.00000 -0.07636 -0.07652 0.18996 D36 2.37738 0.00091 0.00000 -0.08266 -0.08298 2.29441 D37 -1.86023 0.00059 0.00000 -0.08069 -0.08143 -1.94166 D38 2.92630 -0.00050 0.00000 -0.12595 -0.12544 2.80086 D39 -1.24598 -0.00014 0.00000 -0.13225 -0.13190 -1.37788 D40 0.79959 -0.00045 0.00000 -0.13028 -0.13035 0.66924 D41 -1.67014 -0.00012 0.00000 -0.09564 -0.09586 -1.76600 D42 0.44077 0.00024 0.00000 -0.10194 -0.10232 0.33845 D43 2.48634 -0.00007 0.00000 -0.09997 -0.10077 2.38557 D44 0.88712 -0.00017 0.00000 0.00216 0.00217 0.88929 D45 2.83245 -0.00042 0.00000 0.01505 0.01521 2.84766 D46 -1.36680 0.00031 0.00000 0.00919 0.00930 -1.35750 D47 -1.18790 -0.00046 0.00000 0.00296 0.00289 -1.18501 D48 0.75743 -0.00070 0.00000 0.01585 0.01593 0.77337 D49 2.84137 0.00002 0.00000 0.00999 0.01002 2.85139 D50 3.08529 0.00042 0.00000 0.00680 0.00719 3.09248 D51 -1.25256 0.00017 0.00000 0.01970 0.02023 -1.23233 D52 0.83137 0.00090 0.00000 0.01384 0.01432 0.84569 D53 3.01831 0.00017 0.00000 -0.06860 -0.07007 2.94824 D54 0.93051 0.00011 0.00000 -0.05469 -0.05300 0.87751 D55 -1.16213 -0.00049 0.00000 -0.06671 -0.06693 -1.22906 D56 0.39350 -0.00062 0.00000 0.17104 0.17012 0.56363 D57 2.49322 -0.00168 0.00000 0.16216 0.16137 2.65459 D58 -1.66329 -0.00044 0.00000 0.17275 0.17275 -1.49054 D59 -0.67448 0.00187 0.00000 -0.11422 -0.11279 -0.78727 D60 -0.01325 -0.00023 0.00000 -0.00867 -0.00875 -0.02200 D61 1.82121 0.00088 0.00000 0.01192 0.01176 1.83297 D62 -1.93569 -0.00028 0.00000 -0.04815 -0.04779 -1.98348 D63 -1.85187 -0.00066 0.00000 -0.04539 -0.04527 -1.89714 D64 -0.01741 0.00044 0.00000 -0.02479 -0.02476 -0.04217 D65 2.50888 -0.00072 0.00000 -0.08486 -0.08431 2.42456 D66 1.84856 0.00011 0.00000 0.01625 0.01604 1.86460 D67 -2.60017 0.00122 0.00000 0.03684 0.03655 -2.56362 D68 -0.07388 0.00005 0.00000 -0.02322 -0.02301 -0.09689 D69 -1.84505 -0.00126 0.00000 -0.04862 -0.04838 -1.89343 D70 1.21873 0.00049 0.00000 0.03348 0.03338 1.25211 D71 0.13835 -0.00104 0.00000 -0.02773 -0.02759 0.11076 D72 -3.08105 0.00070 0.00000 0.05437 0.05417 -3.02689 D73 2.76752 -0.00219 0.00000 -0.08660 -0.08617 2.68135 D74 -0.45188 -0.00045 0.00000 -0.00450 -0.00441 -0.45629 D75 -1.14795 -0.00219 0.00000 -0.12143 -0.12119 -1.26914 D76 1.88326 0.00069 0.00000 0.08584 0.08594 1.96921 D77 -3.13984 -0.00267 0.00000 -0.13820 -0.13818 3.00516 D78 -0.10863 0.00021 0.00000 0.06908 0.06895 -0.03967 D79 0.57889 -0.00160 0.00000 -0.07476 -0.07474 0.50415 D80 -2.67308 0.00128 0.00000 0.13251 0.13239 -2.54069 D81 0.19840 -0.00072 0.00000 -0.08686 -0.08693 0.11147 D82 -3.03988 0.00167 0.00000 0.09480 0.09446 -2.94542 D83 -0.20954 0.00106 0.00000 0.07157 0.07135 -0.13819 D84 3.00052 -0.00045 0.00000 -0.00036 -0.00061 2.99992 D85 -0.51655 -0.00035 0.00000 0.02148 0.02216 -0.49439 D86 2.53887 0.00155 0.00000 0.11245 0.11270 2.65157 Item Value Threshold Converged? Maximum Force 0.005150 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.346171 0.001800 NO RMS Displacement 0.062096 0.001200 NO Predicted change in Energy=-3.500865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013071 0.089736 0.015910 2 6 0 0.004553 0.069234 1.523357 3 6 0 1.216724 0.030106 2.254668 4 6 0 1.254185 0.097149 3.632472 5 6 0 0.076958 0.202423 4.405986 6 1 0 -0.794435 -0.367855 4.094226 7 6 0 0.145365 0.436752 5.903483 8 8 0 1.478977 0.768104 6.273893 9 1 0 1.467152 1.082514 7.188871 10 1 0 -0.539566 1.256362 6.142823 11 1 0 -0.203279 -0.469701 6.424060 12 1 0 2.195273 0.297782 4.133908 13 1 0 2.149704 0.166403 1.708812 14 1 0 -0.830943 -0.486053 1.948079 15 1 0 -0.780609 0.734739 -0.371123 16 1 0 0.980708 0.425957 -0.373389 17 1 0 -0.174579 -0.920388 -0.372532 18 6 0 -0.720657 1.937975 3.603193 19 6 0 -0.769061 1.848713 2.177256 20 6 0 -2.192851 1.616364 1.816529 21 8 0 -2.744043 1.597908 0.746873 22 8 0 -2.934661 1.520861 3.001395 23 6 0 -2.113843 1.819422 4.090090 24 8 0 -2.574193 1.941766 5.200147 25 1 0 -0.169384 2.476835 1.530670 26 1 0 -0.036264 2.562599 4.161627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507610 0.000000 3 C 2.542513 1.416230 0.000000 4 C 3.823603 2.451678 1.379943 0.000000 5 C 4.391986 2.886612 2.440681 1.412539 0.000000 6 H 4.182597 2.727415 2.754470 2.150880 1.087077 7 C 5.899274 4.397773 3.824529 2.549961 1.517264 8 O 6.463080 5.022941 4.094824 2.734559 2.403066 9 H 7.385887 5.938348 5.051399 3.696522 3.232901 10 H 6.261428 4.800500 4.439145 3.295933 2.123086 11 H 6.436160 4.934626 4.432837 3.199763 2.145439 12 H 4.665104 3.415621 2.135591 1.085052 2.137843 13 H 2.727085 2.155345 1.089490 2.123022 3.401811 14 H 2.185674 1.089397 2.133860 2.743184 2.709167 15 H 1.093504 2.156022 3.373519 4.536042 4.882576 16 H 1.095864 2.162816 2.668162 4.028626 4.869204 17 H 1.098386 2.146122 3.121113 4.372278 4.915100 18 C 4.101579 2.888571 3.035116 2.699907 2.071909 19 C 2.894330 2.047585 2.693820 3.046170 2.897112 20 C 3.230931 2.703358 3.785946 4.181832 3.722439 21 O 3.226542 3.239530 4.518753 5.154104 4.826442 22 O 4.432874 3.595941 4.473696 4.468964 3.575053 23 C 4.910653 3.760169 4.202749 3.810413 2.741183 24 O 6.082784 4.865705 5.167334 4.529535 3.268732 25 H 2.833025 2.413887 2.903783 3.479516 3.674381 26 H 4.827469 3.630290 3.408811 2.832615 2.375492 6 7 8 9 10 6 H 0.000000 7 C 2.191809 0.000000 8 O 3.348096 1.423207 0.000000 9 H 4.098192 1.953549 0.967563 0.000000 10 H 2.626745 1.094611 2.080886 2.269660 0.000000 11 H 2.405818 1.101912 2.093966 2.405130 1.780863 12 H 3.063168 2.711610 2.305172 3.237091 3.526181 13 H 3.826694 4.656795 4.653159 5.597874 5.299117 14 H 2.149709 4.177316 5.061749 5.933594 4.551569 15 H 4.599483 6.349560 7.018766 7.894738 6.539242 16 H 4.872458 6.332222 6.674705 7.606278 6.742538 17 H 4.543286 6.429041 7.054092 7.992604 6.879049 18 C 2.358688 2.880104 3.652345 4.286654 2.635737 19 C 2.930630 4.088347 4.796230 5.541119 4.016127 20 C 3.328753 4.854064 5.836948 6.522475 4.645404 21 O 4.343958 6.023919 7.005029 7.713569 5.838892 22 O 3.056484 4.368520 5.545816 6.091228 3.959168 23 C 2.554414 3.210014 4.333892 4.792599 2.647471 24 O 3.118485 3.186808 4.354147 4.585391 2.344808 25 H 3.880048 4.835546 5.304246 6.052902 4.785243 26 H 3.027693 2.754320 3.158771 3.689867 2.425842 11 12 13 14 15 11 H 0.000000 12 H 3.403950 0.000000 13 H 5.307987 2.429080 0.000000 14 H 4.519804 3.814476 3.060589 0.000000 15 H 6.925207 5.416836 3.638113 2.621367 0.000000 16 H 6.957682 4.669831 2.401974 3.082702 1.788180 17 H 6.811579 5.235279 3.303847 2.450449 1.762589 18 C 3.744579 3.387408 3.868607 2.937257 4.152898 19 C 4.871396 3.875713 3.401293 2.346803 2.781242 20 C 5.435016 5.134641 4.579496 2.508437 2.749093 21 O 6.554460 6.128555 5.188767 3.073393 2.418688 22 O 4.810136 5.393953 5.418127 3.092379 4.078212 23 C 3.786522 4.570097 5.155656 3.398419 4.780844 24 O 3.596438 5.156292 6.136493 4.416918 5.976028 25 H 5.712135 4.137237 3.278415 3.064408 2.650530 26 H 3.786996 3.179610 4.066512 3.850401 4.943779 16 17 18 19 20 16 H 0.000000 17 H 1.774073 0.000000 18 C 4.581926 4.926950 0.000000 19 C 3.404660 3.810873 1.429549 0.000000 20 C 4.035380 3.911588 2.337298 1.487041 0.000000 21 O 4.062294 3.767895 3.516861 2.451419 1.203461 22 O 5.283758 4.996112 2.331943 2.340196 1.401182 23 C 5.607194 5.584111 1.480571 2.338425 2.283977 24 O 6.782278 6.708564 2.446604 3.522078 3.420552 25 H 3.025600 3.894013 2.211250 1.082692 2.217329 26 H 5.115256 5.719173 1.081849 2.232567 3.323509 21 22 23 24 25 21 O 0.000000 22 O 2.263878 0.000000 23 C 3.409299 1.395756 0.000000 24 O 4.469758 2.267511 1.207940 0.000000 25 H 2.831205 3.274702 3.280814 4.419782 0.000000 26 H 4.463546 3.291209 2.207660 2.811591 2.635719 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.642869 2.118563 -0.183912 2 6 0 -1.253335 1.564233 -0.370465 3 6 0 -0.115433 2.317735 0.007847 4 6 0 1.166683 1.812859 -0.066452 5 6 0 1.427250 0.505932 -0.534761 6 1 0 0.842363 0.135116 -1.372698 7 6 0 2.821659 -0.087190 -0.457825 8 8 0 3.650495 0.745629 0.345270 9 1 0 4.471926 0.267229 0.525719 10 1 0 2.733632 -1.086392 -0.019625 11 1 0 3.223704 -0.190407 -1.478567 12 1 0 1.975136 2.325897 0.443975 13 1 0 -0.273006 3.237037 0.570913 14 1 0 -1.145618 0.945428 -1.260557 15 1 0 -3.340035 1.332857 0.120023 16 1 0 -2.654652 2.925488 0.557473 17 1 0 -3.012626 2.527497 -1.133914 18 6 0 0.279903 -0.584885 0.801847 19 6 0 -1.049482 -0.062077 0.856793 20 6 0 -1.909528 -1.014686 0.105696 21 8 0 -3.105238 -1.070404 -0.018762 22 8 0 -1.091878 -2.027839 -0.412262 23 6 0 0.207167 -1.872093 0.073908 24 8 0 1.049719 -2.714804 -0.123735 25 1 0 -1.455923 0.412265 1.741116 26 1 0 1.018226 -0.483021 1.586002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9421955 0.6153270 0.3976375 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 922.6407076172 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.004742 -0.000938 0.000785 Ang= 0.56 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) = -689.101518468 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0091 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 0.000393436 -0.002075314 -0.001315926 2 6 -0.011720470 0.014064624 0.004257727 3 6 0.008231794 -0.000597303 0.010483878 4 6 0.006261848 -0.002082741 -0.009243648 5 6 -0.012136262 0.016480250 -0.001998446 6 1 0.001301791 -0.004007621 0.001531393 7 6 0.002367343 -0.000517923 -0.003004656 8 8 0.000802305 0.000064427 -0.001746078 9 1 -0.000794414 -0.000012427 0.000506625 10 1 -0.003560807 -0.002150333 0.004404340 11 1 0.000168988 0.000220704 0.000621441 12 1 0.000854048 -0.002053076 -0.000056659 13 1 -0.000182099 -0.001387707 -0.000465318 14 1 0.001212532 -0.002786969 -0.000347610 15 1 -0.000150327 -0.000605202 -0.001142259 16 1 -0.000887182 0.001152424 -0.000170400 17 1 0.000732579 0.000597007 -0.000366559 18 6 0.006760736 -0.014903376 0.013652912 19 6 0.006749622 -0.018976033 -0.011444182 20 6 -0.006257767 0.021709466 0.000903928 21 8 0.003431619 -0.005814641 0.000812494 22 8 0.001108527 -0.007504513 0.000195496 23 6 -0.004308633 0.007075597 0.002149961 24 8 0.003236489 -0.001895598 -0.004586795 25 1 -0.002051444 0.001374564 -0.000941096 26 1 -0.001564249 0.004631714 -0.002690563 ------------------------------------------------------------------- Cartesian Forces: Max 0.021709466 RMS 0.006139336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009180231 RMS 0.001948170 Search for a saddle point. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00714 -0.00442 0.01134 0.01375 0.01543 Eigenvalues --- 0.01676 0.02051 0.02138 0.02186 0.02317 Eigenvalues --- 0.02592 0.02965 0.03166 0.03392 0.03622 Eigenvalues --- 0.04062 0.04185 0.04383 0.04634 0.05085 Eigenvalues --- 0.05564 0.05644 0.05797 0.05952 0.06525 Eigenvalues --- 0.07060 0.07548 0.07710 0.07975 0.08665 Eigenvalues --- 0.09687 0.10646 0.13675 0.14216 0.14575 Eigenvalues --- 0.15697 0.15807 0.15995 0.15999 0.16001 Eigenvalues --- 0.16300 0.16770 0.17747 0.19098 0.20410 Eigenvalues --- 0.22518 0.24906 0.30247 0.31646 0.32080 Eigenvalues --- 0.32617 0.33176 0.33377 0.33863 0.34155 Eigenvalues --- 0.34427 0.34756 0.34845 0.34945 0.35129 Eigenvalues --- 0.35855 0.35868 0.36090 0.41903 0.42279 Eigenvalues --- 0.42534 0.44166 0.45493 0.46383 0.48478 Eigenvalues --- 0.99193 1.03466 Eigenvectors required to have negative eigenvalues: D8 D5 D2 R14 D9 1 0.33075 0.32619 0.31725 -0.26578 0.26390 D6 R7 D3 D7 D4 1 0.25934 -0.25907 0.25040 0.22887 0.22431 RFO step: Lambda0=5.591285682D-03 Lambda=-5.74141337D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06466506 RMS(Int)= 0.01559248 Iteration 2 RMS(Cart)= 0.01253829 RMS(Int)= 0.00203461 Iteration 3 RMS(Cart)= 0.00034308 RMS(Int)= 0.00201996 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00201996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84897 0.00298 0.00000 -0.00139 -0.00139 2.84758 R2 2.06642 0.00016 0.00000 -0.00009 -0.00009 2.06634 R3 2.07088 -0.00037 0.00000 -0.00011 -0.00011 2.07077 R4 2.07565 -0.00055 0.00000 0.00020 0.00020 2.07585 R5 2.67629 0.00790 0.00000 -0.01129 -0.01096 2.66533 R6 2.05866 0.00035 0.00000 -0.00077 -0.00077 2.05790 R7 3.86938 -0.00918 0.00000 0.11647 0.11772 3.98710 R8 2.60771 -0.00698 0.00000 0.00803 0.00794 2.61566 R9 2.05884 -0.00010 0.00000 0.00015 0.00015 2.05899 R10 2.66931 0.00812 0.00000 -0.01082 -0.01124 2.65808 R11 2.05045 0.00034 0.00000 0.00345 0.00345 2.05390 R12 2.05428 0.00062 0.00000 -0.00145 -0.00145 2.05283 R13 2.86721 -0.00077 0.00000 -0.02731 -0.02962 2.83759 R14 3.91534 -0.00799 0.00000 0.12879 0.12772 4.04306 R15 2.68947 -0.00030 0.00000 -0.00815 -0.00815 2.68132 R16 2.06851 0.00070 0.00000 0.00696 0.00506 2.07357 R17 2.08231 0.00006 0.00000 0.00354 0.00354 2.08585 R18 1.82843 0.00048 0.00000 -0.00122 -0.00122 1.82721 R19 4.43105 -0.00049 0.00000 0.01742 0.01725 4.44830 R20 2.70146 0.00649 0.00000 -0.01631 -0.01662 2.68484 R21 2.79787 0.00148 0.00000 -0.00282 -0.00172 2.79616 R22 2.04440 0.00030 0.00000 -0.00052 -0.00052 2.04388 R23 2.81010 -0.00037 0.00000 -0.00431 -0.00391 2.80619 R24 2.04599 0.00022 0.00000 -0.00107 -0.00107 2.04492 R25 2.27421 -0.00220 0.00000 -0.00066 -0.00066 2.27355 R26 2.64785 -0.00004 0.00000 -0.00363 -0.00301 2.64484 R27 2.63760 0.00030 0.00000 0.00345 0.00350 2.64109 R28 2.28267 -0.00408 0.00000 -0.00683 -0.00423 2.27844 A1 1.93673 0.00139 0.00000 0.00091 0.00090 1.93763 A2 1.94375 0.00002 0.00000 0.00088 0.00088 1.94463 A3 1.91786 0.00066 0.00000 0.00210 0.00209 1.91995 A4 1.91153 -0.00101 0.00000 -0.00684 -0.00684 1.90469 A5 1.86845 -0.00089 0.00000 0.00567 0.00565 1.87411 A6 1.88323 -0.00026 0.00000 -0.00264 -0.00264 1.88059 A7 2.10815 -0.00059 0.00000 0.00613 0.00563 2.11378 A8 1.98350 0.00012 0.00000 0.01043 0.01002 1.99353 A9 1.88560 -0.00067 0.00000 -0.01085 -0.01092 1.87468 A10 2.02754 -0.00064 0.00000 0.01318 0.01262 2.04016 A11 1.75431 0.00153 0.00000 -0.01223 -0.01170 1.74261 A12 1.59951 0.00103 0.00000 -0.02704 -0.02711 1.57241 A13 2.13823 -0.00103 0.00000 0.00834 0.00797 2.14620 A14 2.06098 0.00020 0.00000 -0.00312 -0.00303 2.05795 A15 2.06113 0.00094 0.00000 -0.00342 -0.00327 2.05786 A16 2.12675 -0.00087 0.00000 0.01113 0.00994 2.13669 A17 2.08741 -0.00020 0.00000 -0.01075 -0.01049 2.07693 A18 2.04428 0.00118 0.00000 0.00329 0.00391 2.04819 A19 2.06226 -0.00006 0.00000 0.01416 0.01327 2.07552 A20 2.11111 -0.00064 0.00000 -0.00313 -0.00011 2.11100 A21 1.74273 0.00096 0.00000 -0.01452 -0.01287 1.72986 A22 1.98254 -0.00072 0.00000 -0.00309 -0.00413 1.97841 A23 1.59053 0.00094 0.00000 -0.02098 -0.02001 1.57052 A24 1.84461 0.00083 0.00000 0.02089 0.01577 1.86038 A25 1.91248 -0.00029 0.00000 -0.03001 -0.02590 1.88659 A26 1.87888 0.00043 0.00000 0.04059 0.02878 1.90766 A27 1.90177 -0.00009 0.00000 -0.00989 -0.00799 1.89378 A28 1.93382 0.00034 0.00000 0.01164 0.01536 1.94918 A29 1.94448 0.00021 0.00000 0.00544 0.00346 1.94794 A30 1.89091 -0.00059 0.00000 -0.01662 -0.01309 1.87782 A31 1.88633 -0.00147 0.00000 -0.02924 -0.02924 1.85709 A32 2.31030 -0.00170 0.00000 0.04792 0.03158 2.34188 A33 1.92540 -0.00015 0.00000 -0.00285 -0.00346 1.92194 A34 1.73934 0.00093 0.00000 -0.02219 -0.02219 1.71716 A35 1.61091 0.00120 0.00000 -0.01354 -0.01345 1.59746 A36 1.86624 -0.00097 0.00000 0.00066 0.00104 1.86728 A37 2.18017 -0.00062 0.00000 0.00582 0.00615 2.18631 A38 2.06208 0.00044 0.00000 0.01759 0.01637 2.07845 A39 1.93908 -0.00073 0.00000 -0.00539 -0.00550 1.93359 A40 1.71984 0.00307 0.00000 0.00002 0.00024 1.72007 A41 1.67519 0.00004 0.00000 -0.03444 -0.03399 1.64120 A42 1.85891 -0.00136 0.00000 0.00325 0.00264 1.86155 A43 2.14208 0.00120 0.00000 0.02254 0.02237 2.16446 A44 2.06701 -0.00141 0.00000 0.00214 0.00179 2.06879 A45 2.28701 -0.00228 0.00000 -0.00428 -0.00442 2.28259 A46 1.88853 0.00148 0.00000 0.00035 0.00043 1.88896 A47 2.10375 0.00128 0.00000 0.00551 0.00542 2.10917 A48 1.91099 0.00014 0.00000 -0.00648 -0.00664 1.90435 A49 1.89019 0.00034 0.00000 0.00054 0.00008 1.89027 A50 2.28195 0.00019 0.00000 0.00187 0.00049 2.28244 A51 2.11104 -0.00053 0.00000 -0.00234 -0.00070 2.11033 A52 1.57995 0.00059 0.00000 0.06065 0.05538 1.63533 D1 -2.48858 -0.00145 0.00000 -0.15769 -0.15782 -2.64640 D2 1.26009 0.00059 0.00000 -0.21147 -0.21156 1.04853 D3 -0.48717 -0.00033 0.00000 -0.17875 -0.17852 -0.66569 D4 -0.35419 -0.00174 0.00000 -0.16520 -0.16534 -0.51953 D5 -2.88872 0.00029 0.00000 -0.21898 -0.21907 -3.10779 D6 1.64721 -0.00063 0.00000 -0.18626 -0.18603 1.46118 D7 1.73158 -0.00162 0.00000 -0.16656 -0.16670 1.56488 D8 -0.80294 0.00042 0.00000 -0.22034 -0.22044 -1.02338 D9 -2.55020 -0.00050 0.00000 -0.18763 -0.18740 -2.73760 D10 3.06690 0.00048 0.00000 -0.00546 -0.00581 3.06109 D11 0.15788 -0.00019 0.00000 -0.01395 -0.01387 0.14402 D12 -0.69618 -0.00136 0.00000 0.04863 0.04835 -0.64783 D13 2.67798 -0.00203 0.00000 0.04014 0.04030 2.71828 D14 0.99867 0.00046 0.00000 0.01469 0.01425 1.01293 D15 -1.91035 -0.00021 0.00000 0.00620 0.00620 -1.90415 D16 -3.07044 -0.00034 0.00000 0.00052 0.00020 -3.07024 D17 1.26733 -0.00005 0.00000 -0.00143 -0.00114 1.26619 D18 -0.82684 0.00076 0.00000 0.00440 0.00458 -0.82226 D19 -0.84617 -0.00050 0.00000 -0.00438 -0.00475 -0.85092 D20 -2.79159 -0.00021 0.00000 -0.00633 -0.00609 -2.79767 D21 1.39744 0.00060 0.00000 -0.00049 -0.00038 1.39706 D22 1.19596 -0.00073 0.00000 0.00155 0.00119 1.19715 D23 -0.74946 -0.00044 0.00000 -0.00041 -0.00015 -0.74960 D24 -2.84362 0.00037 0.00000 0.00543 0.00556 -2.83806 D25 0.00619 -0.00024 0.00000 -0.00067 -0.00052 0.00567 D26 -2.89139 -0.00093 0.00000 -0.01888 -0.01789 -2.90928 D27 2.91519 0.00034 0.00000 0.00786 0.00756 2.92275 D28 0.01761 -0.00035 0.00000 -0.01035 -0.00981 0.00780 D29 0.67927 0.00188 0.00000 -0.03662 -0.03565 0.64362 D30 -3.01633 -0.00118 0.00000 -0.02156 -0.01835 -3.03468 D31 -1.00745 0.00027 0.00000 -0.00755 -0.00815 -1.01560 D32 -2.70061 0.00238 0.00000 -0.02076 -0.02049 -2.72110 D33 -0.11302 -0.00067 0.00000 -0.00569 -0.00319 -0.11621 D34 1.89586 0.00077 0.00000 0.00832 0.00701 1.90288 D35 0.18996 0.00153 0.00000 0.15441 0.15426 0.34421 D36 2.29441 0.00203 0.00000 0.17549 0.17473 2.46914 D37 -1.94166 0.00152 0.00000 0.17286 0.17067 -1.77099 D38 2.80086 -0.00120 0.00000 0.17394 0.17574 2.97660 D39 -1.37788 -0.00070 0.00000 0.19502 0.19621 -1.18166 D40 0.66924 -0.00121 0.00000 0.19239 0.19215 0.86140 D41 -1.76600 0.00003 0.00000 0.15891 0.15890 -1.60710 D42 0.33845 0.00052 0.00000 0.17999 0.17938 0.51783 D43 2.38557 0.00001 0.00000 0.17736 0.17532 2.56089 D44 0.88929 0.00067 0.00000 -0.00577 -0.00548 0.88380 D45 2.84766 -0.00004 0.00000 -0.01640 -0.01566 2.83201 D46 -1.35750 0.00080 0.00000 -0.00444 -0.00448 -1.36198 D47 -1.18501 0.00041 0.00000 -0.01413 -0.01374 -1.19875 D48 0.77337 -0.00029 0.00000 -0.02476 -0.02391 0.74946 D49 2.85139 0.00055 0.00000 -0.01280 -0.01274 2.83865 D50 3.09248 0.00075 0.00000 -0.00738 -0.00520 3.08728 D51 -1.23233 0.00004 0.00000 -0.01801 -0.01537 -1.24770 D52 0.84569 0.00088 0.00000 -0.00605 -0.00419 0.84150 D53 2.94824 0.00028 0.00000 0.08109 0.07635 3.02459 D54 0.87751 -0.00028 0.00000 0.04274 0.04797 0.92548 D55 -1.22906 0.00011 0.00000 0.05221 0.05171 -1.17735 D56 0.56363 -0.00150 0.00000 -0.32191 -0.32361 0.24001 D57 2.65459 -0.00139 0.00000 -0.32652 -0.32786 2.32673 D58 -1.49054 -0.00131 0.00000 -0.32335 -0.32256 -1.81310 D59 -0.78727 0.00173 0.00000 0.27952 0.28185 -0.50542 D60 -0.02200 -0.00030 0.00000 0.00518 0.00562 -0.01638 D61 1.83297 0.00227 0.00000 0.00451 0.00485 1.83783 D62 -1.98348 -0.00055 0.00000 0.04160 0.04200 -1.94149 D63 -1.89714 -0.00083 0.00000 0.03165 0.03209 -1.86505 D64 -0.04217 0.00174 0.00000 0.03099 0.03133 -0.01084 D65 2.42456 -0.00109 0.00000 0.06808 0.06847 2.49303 D66 1.86460 0.00083 0.00000 -0.01217 -0.01195 1.85264 D67 -2.56362 0.00339 0.00000 -0.01283 -0.01272 -2.57634 D68 -0.09689 0.00057 0.00000 0.02426 0.02442 -0.07247 D69 -1.89343 0.00056 0.00000 -0.00061 -0.00062 -1.89404 D70 1.25211 -0.00075 0.00000 -0.02248 -0.02312 1.22900 D71 0.11076 0.00046 0.00000 -0.01270 -0.01311 0.09765 D72 -3.02689 -0.00085 0.00000 -0.03457 -0.03561 -3.06249 D73 2.68135 -0.00146 0.00000 0.02328 0.02391 2.70526 D74 -0.45629 -0.00277 0.00000 0.00141 0.00141 -0.45488 D75 -1.26914 0.00270 0.00000 -0.02430 -0.02468 -1.29383 D76 1.96921 -0.00335 0.00000 -0.04424 -0.04469 1.92451 D77 3.00516 0.00268 0.00000 -0.01944 -0.01960 2.98556 D78 -0.03967 -0.00336 0.00000 -0.03939 -0.03962 -0.07929 D79 0.50415 0.00416 0.00000 -0.06393 -0.06371 0.44044 D80 -2.54069 -0.00188 0.00000 -0.08387 -0.08373 -2.62441 D81 0.11147 0.00381 0.00000 0.03160 0.03140 0.14287 D82 -2.94542 -0.00125 0.00000 0.01475 0.01437 -2.93105 D83 -0.13819 -0.00271 0.00000 -0.01199 -0.01160 -0.14979 D84 2.99992 -0.00155 0.00000 0.00734 0.00827 3.00818 D85 -0.49439 0.00157 0.00000 -0.06525 -0.06548 -0.55987 D86 2.65157 0.00012 0.00000 -0.08947 -0.09038 2.56119 Item Value Threshold Converged? Maximum Force 0.009180 0.000450 NO RMS Force 0.001948 0.000300 NO Maximum Displacement 0.325828 0.001800 NO RMS Displacement 0.070704 0.001200 NO Predicted change in Energy=-6.499221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012361 0.061183 0.019060 2 6 0 -0.000434 0.039554 1.525724 3 6 0 1.200586 0.001082 2.264228 4 6 0 1.237820 0.073536 3.645975 5 6 0 0.073318 0.185220 4.426977 6 1 0 -0.819729 -0.350637 4.118122 7 6 0 0.156257 0.398340 5.911049 8 8 0 1.448098 0.901919 6.212402 9 1 0 1.439674 1.130722 7.151821 10 1 0 -0.632880 1.094407 6.222160 11 1 0 -0.031821 -0.565773 6.414488 12 1 0 2.189023 0.257704 4.138515 13 1 0 2.137192 0.125591 1.721619 14 1 0 -0.860949 -0.468980 1.957939 15 1 0 -0.870943 0.572508 -0.373335 16 1 0 0.912698 0.552661 -0.366471 17 1 0 -0.002159 -0.965374 -0.371653 18 6 0 -0.721522 1.988624 3.594274 19 6 0 -0.765273 1.894836 2.177295 20 6 0 -2.188777 1.688833 1.808051 21 8 0 -2.730921 1.695306 0.734034 22 8 0 -2.932594 1.560165 2.986620 23 6 0 -2.112997 1.855397 4.079507 24 8 0 -2.571100 1.943876 5.191273 25 1 0 -0.137418 2.473655 1.512646 26 1 0 -0.023202 2.591352 4.158965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506874 0.000000 3 C 2.540920 1.410431 0.000000 4 C 3.828370 2.455584 1.384146 0.000000 5 C 4.410084 2.905844 2.445838 1.406594 0.000000 6 H 4.202889 2.746637 2.764470 2.153219 1.086308 7 C 5.903382 4.402766 3.814150 2.530976 1.501588 8 O 6.412930 4.980649 4.057197 2.704993 2.364618 9 H 7.352375 5.909105 5.022132 3.667335 3.191500 10 H 6.321577 4.854813 4.496908 3.343416 2.132608 11 H 6.426238 4.926197 4.366327 3.112133 2.127262 12 H 4.663302 3.415844 2.134435 1.086876 2.136510 13 H 2.723557 2.148307 1.089569 2.124788 3.403248 14 H 2.191574 1.088992 2.136515 2.747476 2.719740 15 H 1.093459 2.155981 3.402132 4.566258 4.907609 16 H 1.095806 2.162751 2.703275 4.054008 4.880237 17 H 1.098494 2.147073 3.054260 4.331075 4.935222 18 C 4.127441 2.932191 3.068199 2.740303 2.139494 19 C 2.936831 2.109880 2.731018 3.080022 2.947388 20 C 3.270282 2.754755 3.813709 4.210548 3.773155 21 O 3.272177 3.289962 4.546277 5.182707 4.876674 22 O 4.441410 3.611653 4.476133 4.476290 3.605636 23 C 4.921746 3.779155 4.208747 3.819811 2.773121 24 O 6.080345 4.865287 5.154382 4.515971 3.266491 25 H 2.841347 2.437988 2.910111 3.493271 3.711425 26 H 4.851992 3.666899 3.434702 2.862295 2.422936 6 7 8 9 10 6 H 0.000000 7 C 2.174420 0.000000 8 O 3.331358 1.418894 0.000000 9 H 4.062346 1.929522 0.966917 0.000000 10 H 2.559305 1.097286 2.089884 2.271799 0.000000 11 H 2.437290 1.103783 2.094067 2.363694 1.776080 12 H 3.069704 2.700703 2.294557 3.225476 3.606215 13 H 3.835805 4.642179 4.609194 5.566319 5.372781 14 H 2.163815 4.173012 5.031056 5.901552 4.547502 15 H 4.585630 6.370162 6.989879 7.891674 6.620393 16 H 4.891709 6.324814 6.609856 7.558873 6.789135 17 H 4.604823 6.430953 6.995699 7.941987 6.936777 18 C 2.399209 2.943968 3.569702 4.250047 2.777276 19 C 2.968488 4.126698 4.708183 5.494685 4.125427 20 C 3.371966 4.898892 5.765795 6.483287 4.717892 21 O 4.392105 6.067900 6.935862 7.674673 5.906131 22 O 3.065234 4.409436 5.479911 6.053928 3.996791 23 C 2.557463 3.259919 4.259080 4.752445 2.713082 24 O 3.079569 3.216401 4.275784 4.537761 2.353937 25 H 3.902649 4.872282 5.203069 6.007577 4.932274 26 H 3.048183 2.812705 3.038999 3.637394 2.620939 11 12 13 14 15 11 H 0.000000 12 H 3.284862 0.000000 13 H 5.215901 2.421059 0.000000 14 H 4.534055 3.819072 3.065651 0.000000 15 H 6.933567 5.460704 3.692892 2.553358 0.000000 16 H 6.937176 4.691577 2.458026 3.097169 1.783765 17 H 6.797961 5.161280 3.185720 2.531981 1.766316 18 C 3.867071 3.429804 3.892298 2.955817 4.215405 19 C 4.954427 3.905694 3.429603 2.375899 2.874966 20 C 5.563719 5.161814 4.600566 2.538060 2.782322 21 O 6.683202 6.153295 5.209401 3.111089 2.438536 22 O 4.968338 5.408718 5.418576 3.076902 4.063886 23 C 3.955438 4.589497 5.159067 3.386946 4.797531 24 O 3.773928 5.158512 6.124760 4.381888 5.977964 25 H 5.768650 4.149452 3.275810 3.062823 2.776570 26 H 3.880064 3.215629 4.085087 3.861602 5.033501 16 17 18 19 20 16 H 0.000000 17 H 1.772405 0.000000 18 C 4.518868 4.997216 0.000000 19 C 3.329829 3.906441 1.420754 0.000000 20 C 3.954564 4.071514 2.330945 1.484972 0.000000 21 O 3.974004 3.968363 3.507805 2.446751 1.203111 22 O 5.200438 5.122870 2.332737 2.337583 1.399587 23 C 5.533414 5.676726 1.479663 2.331593 2.278815 24 O 6.705285 6.783019 2.444043 3.513898 3.414295 25 H 2.885141 3.923748 2.215764 1.082123 2.216141 26 H 5.050914 5.759969 1.081576 2.227738 3.321302 21 22 23 24 25 21 O 0.000000 22 O 2.265630 0.000000 23 C 3.405826 1.397606 0.000000 24 O 4.467025 2.266806 1.205699 0.000000 25 H 2.817503 3.289387 3.297564 4.442496 0.000000 26 H 4.456994 3.301863 2.217022 2.824300 2.651396 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.627521 2.144949 -0.200325 2 6 0 -1.240560 1.588821 -0.394569 3 6 0 -0.100328 2.321657 -0.004521 4 6 0 1.184410 1.811986 -0.078967 5 6 0 1.455730 0.517817 -0.558569 6 1 0 0.865297 0.128699 -1.383215 7 6 0 2.843375 -0.052820 -0.498703 8 8 0 3.580422 0.681162 0.466331 9 1 0 4.429724 0.229181 0.562914 10 1 0 2.786715 -1.117980 -0.241293 11 1 0 3.297460 0.024265 -1.501798 12 1 0 1.988677 2.333510 0.433349 13 1 0 -0.253143 3.238277 0.564350 14 1 0 -1.136450 0.941680 -1.264208 15 1 0 -3.357524 1.341393 -0.069763 16 1 0 -2.672342 2.815043 0.665559 17 1 0 -2.928742 2.721216 -1.085691 18 6 0 0.271336 -0.609985 0.820817 19 6 0 -1.047045 -0.083464 0.877284 20 6 0 -1.915569 -1.029565 0.131830 21 8 0 -3.113113 -1.082843 0.029232 22 8 0 -1.102344 -2.020004 -0.430786 23 6 0 0.198950 -1.875966 0.058283 24 8 0 1.045344 -2.700695 -0.180778 25 1 0 -1.458489 0.427438 1.737913 26 1 0 1.019670 -0.504264 1.594526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9327016 0.6160506 0.3989097 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 921.0760675266 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.004516 0.001559 0.001547 Ang= -0.58 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) = -689.101085701 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0091 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 0.000381207 -0.000970649 -0.000217774 2 6 -0.007485235 0.009722620 0.002305022 3 6 0.004219733 -0.000418810 0.006022732 4 6 0.004876612 -0.002421383 -0.006043005 5 6 -0.010496275 0.010055099 -0.005858151 6 1 0.000604335 -0.002869676 -0.000395042 7 6 0.001357250 -0.001241952 -0.002880492 8 8 -0.000185941 0.001949488 0.004942243 9 1 0.002754671 0.001359763 0.001752280 10 1 -0.001686612 -0.001226496 0.001135997 11 1 0.000545108 -0.000082281 0.000810051 12 1 -0.000758150 -0.001118191 -0.000327588 13 1 -0.000160184 -0.000834529 -0.000360645 14 1 0.001138565 -0.002314206 -0.000324316 15 1 -0.000221688 0.000024326 -0.000477873 16 1 -0.000443262 0.000340371 -0.000009364 17 1 0.000069895 0.000100268 -0.000110374 18 6 0.003952738 -0.009988902 0.009223844 19 6 0.004206599 -0.013096919 -0.007701697 20 6 -0.003026676 0.016193979 0.001031499 21 8 0.001900666 -0.005220501 -0.000541895 22 8 0.001088719 -0.004865495 0.000135069 23 6 -0.001458330 0.003164109 0.000096336 24 8 0.001362496 -0.000345381 -0.000818539 25 1 -0.001385794 0.001343997 -0.000188563 26 1 -0.001150446 0.002761350 -0.001199755 ------------------------------------------------------------------- Cartesian Forces: Max 0.016193979 RMS 0.004247859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006521778 RMS 0.001570431 Search for a saddle point. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00978 0.00036 0.01132 0.01378 0.01579 Eigenvalues --- 0.01686 0.02125 0.02128 0.02189 0.02313 Eigenvalues --- 0.02501 0.02972 0.03153 0.03524 0.03629 Eigenvalues --- 0.04146 0.04225 0.04394 0.04678 0.05102 Eigenvalues --- 0.05563 0.05645 0.05794 0.05970 0.06618 Eigenvalues --- 0.07071 0.07578 0.07717 0.07983 0.08672 Eigenvalues --- 0.09706 0.10656 0.13722 0.14253 0.14626 Eigenvalues --- 0.15716 0.15816 0.15996 0.16000 0.16002 Eigenvalues --- 0.16353 0.16935 0.18071 0.19471 0.20433 Eigenvalues --- 0.22634 0.24948 0.30329 0.31646 0.32301 Eigenvalues --- 0.32664 0.33197 0.33377 0.33863 0.34155 Eigenvalues --- 0.34427 0.34762 0.34845 0.34945 0.35132 Eigenvalues --- 0.35855 0.35868 0.36170 0.41913 0.42371 Eigenvalues --- 0.42551 0.44184 0.45532 0.46485 0.48504 Eigenvalues --- 0.99283 1.03466 Eigenvectors required to have negative eigenvalues: D8 D5 D2 R14 R7 1 0.30595 0.30027 0.29186 -0.27586 -0.26860 D9 D6 D3 D7 D4 1 0.24036 0.23468 0.22628 0.20903 0.20335 RFO step: Lambda0=3.653152812D-03 Lambda=-2.73451319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04784130 RMS(Int)= 0.00330793 Iteration 2 RMS(Cart)= 0.00343565 RMS(Int)= 0.00010466 Iteration 3 RMS(Cart)= 0.00001607 RMS(Int)= 0.00010392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84758 0.00081 0.00000 -0.00258 -0.00258 2.84500 R2 2.06634 0.00036 0.00000 -0.00016 -0.00016 2.06617 R3 2.07077 -0.00021 0.00000 0.00026 0.00026 2.07103 R4 2.07585 -0.00006 0.00000 0.00073 0.00073 2.07658 R5 2.66533 0.00416 0.00000 -0.01223 -0.01225 2.65308 R6 2.05790 0.00005 0.00000 -0.00147 -0.00147 2.05642 R7 3.98710 -0.00652 0.00000 0.08558 0.08559 4.07269 R8 2.61566 -0.00424 0.00000 0.00975 0.00971 2.62537 R9 2.05899 -0.00005 0.00000 0.00028 0.00028 2.05927 R10 2.65808 0.00494 0.00000 -0.00997 -0.00999 2.64809 R11 2.05390 -0.00100 0.00000 -0.00258 -0.00258 2.05132 R12 2.05283 0.00103 0.00000 0.00136 0.00136 2.05419 R13 2.83759 0.00609 0.00000 0.01175 0.01172 2.84931 R14 4.04306 -0.00549 0.00000 0.09381 0.09385 4.13690 R15 2.68132 0.00494 0.00000 0.00937 0.00937 2.69069 R16 2.07357 0.00022 0.00000 0.00296 0.00291 2.07648 R17 2.08585 0.00035 0.00000 0.00159 0.00159 2.08744 R18 1.82721 0.00200 0.00000 0.00296 0.00296 1.83017 R19 4.44830 -0.00063 0.00000 -0.01486 -0.01489 4.43341 R20 2.68484 0.00453 0.00000 -0.01364 -0.01348 2.67135 R21 2.79616 0.00003 0.00000 -0.00415 -0.00409 2.79207 R22 2.04388 0.00017 0.00000 -0.00061 -0.00061 2.04328 R23 2.80619 -0.00104 0.00000 -0.00403 -0.00396 2.80223 R24 2.04492 0.00003 0.00000 -0.00116 -0.00116 2.04375 R25 2.27355 -0.00040 0.00000 0.00041 0.00041 2.27396 R26 2.64484 0.00002 0.00000 0.00066 0.00058 2.64542 R27 2.64109 0.00021 0.00000 0.00215 0.00204 2.64313 R28 2.27844 -0.00120 0.00000 0.00010 0.00015 2.27859 A1 1.93763 0.00043 0.00000 -0.00114 -0.00114 1.93649 A2 1.94463 0.00000 0.00000 0.00100 0.00100 1.94563 A3 1.91995 0.00016 0.00000 0.00088 0.00087 1.92083 A4 1.90469 -0.00036 0.00000 -0.00512 -0.00512 1.89957 A5 1.87411 -0.00027 0.00000 0.00677 0.00677 1.88088 A6 1.88059 0.00001 0.00000 -0.00225 -0.00225 1.87834 A7 2.11378 -0.00026 0.00000 0.00724 0.00701 2.12079 A8 1.99353 -0.00014 0.00000 0.00693 0.00655 2.00008 A9 1.87468 -0.00059 0.00000 -0.01249 -0.01239 1.86229 A10 2.04016 -0.00020 0.00000 0.00726 0.00698 2.04714 A11 1.74261 0.00081 0.00000 -0.00657 -0.00655 1.73606 A12 1.57241 0.00092 0.00000 -0.02090 -0.02084 1.55156 A13 2.14620 -0.00037 0.00000 0.00449 0.00444 2.15064 A14 2.05795 -0.00016 0.00000 -0.00210 -0.00208 2.05586 A15 2.05786 0.00054 0.00000 -0.00194 -0.00192 2.05594 A16 2.13669 -0.00068 0.00000 0.00377 0.00371 2.14040 A17 2.07693 0.00025 0.00000 -0.00161 -0.00159 2.07533 A18 2.04819 0.00046 0.00000 -0.00143 -0.00140 2.04680 A19 2.07552 -0.00098 0.00000 -0.00241 -0.00276 2.07276 A20 2.11100 0.00014 0.00000 0.01290 0.01280 2.12380 A21 1.72986 0.00051 0.00000 -0.00724 -0.00721 1.72265 A22 1.97841 0.00004 0.00000 0.00571 0.00554 1.98394 A23 1.57052 0.00102 0.00000 -0.02612 -0.02614 1.54438 A24 1.86038 -0.00005 0.00000 -0.00095 -0.00092 1.85945 A25 1.88659 0.00547 0.00000 0.02992 0.02994 1.91653 A26 1.90766 -0.00119 0.00000 -0.00807 -0.00814 1.89952 A27 1.89378 -0.00071 0.00000 -0.00225 -0.00233 1.89145 A28 1.94918 -0.00235 0.00000 -0.01449 -0.01440 1.93478 A29 1.94794 -0.00141 0.00000 -0.00152 -0.00170 1.94624 A30 1.87782 0.00015 0.00000 -0.00385 -0.00389 1.87393 A31 1.85709 0.00533 0.00000 0.03009 0.03009 1.88718 A32 2.34188 0.00030 0.00000 0.00560 0.00537 2.34725 A33 1.92194 -0.00014 0.00000 -0.00484 -0.00484 1.91710 A34 1.71716 0.00092 0.00000 -0.02358 -0.02360 1.69356 A35 1.59746 0.00057 0.00000 -0.01029 -0.01016 1.58729 A36 1.86728 -0.00076 0.00000 0.00253 0.00239 1.86967 A37 2.18631 -0.00015 0.00000 0.01033 0.01008 2.19639 A38 2.07845 0.00018 0.00000 0.00892 0.00849 2.08695 A39 1.93359 -0.00040 0.00000 -0.00387 -0.00382 1.92976 A40 1.72007 0.00144 0.00000 -0.01383 -0.01385 1.70623 A41 1.64120 0.00028 0.00000 -0.02100 -0.02087 1.62033 A42 1.86155 -0.00056 0.00000 0.00314 0.00312 1.86466 A43 2.16446 0.00073 0.00000 0.01418 0.01387 2.17833 A44 2.06879 -0.00103 0.00000 0.00754 0.00702 2.07582 A45 2.28259 -0.00123 0.00000 0.00030 -0.00003 2.28256 A46 1.88896 0.00050 0.00000 -0.00212 -0.00215 1.88681 A47 2.10917 0.00101 0.00000 0.00439 0.00407 2.11324 A48 1.90435 0.00034 0.00000 -0.00218 -0.00214 1.90221 A49 1.89027 0.00013 0.00000 -0.00134 -0.00128 1.88898 A50 2.28244 0.00015 0.00000 -0.00209 -0.00208 2.28037 A51 2.11033 -0.00029 0.00000 0.00350 0.00343 2.11376 A52 1.63533 0.00057 0.00000 0.01126 0.01131 1.64664 D1 -2.64640 -0.00062 0.00000 -0.14981 -0.14976 -2.79616 D2 1.04853 0.00055 0.00000 -0.19187 -0.19191 0.85662 D3 -0.66569 -0.00017 0.00000 -0.16400 -0.16401 -0.82970 D4 -0.51953 -0.00077 0.00000 -0.15647 -0.15641 -0.67594 D5 -3.10779 0.00039 0.00000 -0.19852 -0.19856 2.97683 D6 1.46118 -0.00032 0.00000 -0.17065 -0.17066 1.29052 D7 1.56488 -0.00065 0.00000 -0.15806 -0.15801 1.40686 D8 -1.02338 0.00051 0.00000 -0.20012 -0.20016 -1.22354 D9 -2.73760 -0.00021 0.00000 -0.17225 -0.17226 -2.90986 D10 3.06109 -0.00000 0.00000 -0.00602 -0.00607 3.05502 D11 0.14402 -0.00014 0.00000 -0.00803 -0.00806 0.13596 D12 -0.64783 -0.00118 0.00000 0.03700 0.03703 -0.61080 D13 2.71828 -0.00131 0.00000 0.03499 0.03504 2.75332 D14 1.01293 0.00025 0.00000 0.01127 0.01123 1.02416 D15 -1.90415 0.00012 0.00000 0.00926 0.00924 -1.89490 D16 -3.07024 -0.00055 0.00000 -0.00277 -0.00269 -3.07293 D17 1.26619 -0.00048 0.00000 0.00140 0.00139 1.26758 D18 -0.82226 0.00028 0.00000 0.00045 0.00046 -0.82180 D19 -0.85092 -0.00068 0.00000 -0.00363 -0.00361 -0.85452 D20 -2.79767 -0.00061 0.00000 0.00054 0.00048 -2.79719 D21 1.39706 0.00014 0.00000 -0.00041 -0.00045 1.39661 D22 1.19715 -0.00063 0.00000 -0.00094 -0.00092 1.19623 D23 -0.74960 -0.00056 0.00000 0.00323 0.00316 -0.74644 D24 -2.83806 0.00019 0.00000 0.00229 0.00223 -2.83582 D25 0.00567 0.00012 0.00000 -0.00109 -0.00106 0.00461 D26 -2.90928 -0.00009 0.00000 -0.00470 -0.00466 -2.91395 D27 2.92275 0.00017 0.00000 0.00091 0.00091 2.92366 D28 0.00780 -0.00003 0.00000 -0.00271 -0.00270 0.00510 D29 0.64362 0.00132 0.00000 -0.04227 -0.04221 0.60141 D30 -3.03468 -0.00033 0.00000 -0.00675 -0.00673 -3.04140 D31 -1.01560 0.00005 0.00000 -0.00731 -0.00733 -1.02293 D32 -2.72110 0.00150 0.00000 -0.03875 -0.03870 -2.75980 D33 -0.11621 -0.00015 0.00000 -0.00323 -0.00322 -0.11942 D34 1.90288 0.00023 0.00000 -0.00379 -0.00382 1.89905 D35 0.34421 0.00206 0.00000 -0.01371 -0.01370 0.33051 D36 2.46914 0.00183 0.00000 -0.01784 -0.01786 2.45128 D37 -1.77099 0.00094 0.00000 -0.02819 -0.02826 -1.79924 D38 2.97660 0.00020 0.00000 0.01750 0.01761 2.99421 D39 -1.18166 -0.00003 0.00000 0.01337 0.01345 -1.16822 D40 0.86140 -0.00091 0.00000 0.00302 0.00306 0.86445 D41 -1.60710 0.00136 0.00000 -0.01085 -0.01082 -1.61792 D42 0.51783 0.00113 0.00000 -0.01498 -0.01499 0.50284 D43 2.56089 0.00024 0.00000 -0.02533 -0.02538 2.53551 D44 0.88380 0.00003 0.00000 -0.00008 -0.00011 0.88369 D45 2.83201 -0.00043 0.00000 -0.00942 -0.00933 2.82268 D46 -1.36198 -0.00004 0.00000 -0.00496 -0.00484 -1.36682 D47 -1.19875 0.00079 0.00000 0.00782 0.00771 -1.19104 D48 0.74946 0.00033 0.00000 -0.00152 -0.00151 0.74794 D49 2.83865 0.00072 0.00000 0.00295 0.00297 2.84163 D50 3.08728 0.00042 0.00000 0.01049 0.01038 3.09766 D51 -1.24770 -0.00005 0.00000 0.00115 0.00116 -1.24654 D52 0.84150 0.00035 0.00000 0.00561 0.00565 0.84714 D53 3.02459 -0.00038 0.00000 0.03992 0.03979 3.06438 D54 0.92548 -0.00103 0.00000 0.03927 0.03940 0.96487 D55 -1.17735 0.00139 0.00000 0.05531 0.05531 -1.12203 D56 0.24001 -0.00177 0.00000 0.02655 0.02653 0.26654 D57 2.32673 0.00279 0.00000 0.04943 0.04940 2.37614 D58 -1.81310 -0.00037 0.00000 0.03575 0.03579 -1.77732 D59 -0.50542 0.00161 0.00000 -0.02833 -0.02841 -0.53383 D60 -0.01638 0.00030 0.00000 0.00197 0.00196 -0.01442 D61 1.83783 0.00153 0.00000 -0.01405 -0.01405 1.82378 D62 -1.94149 -0.00022 0.00000 0.02484 0.02497 -1.91652 D63 -1.86505 -0.00033 0.00000 0.02985 0.02984 -1.83521 D64 -0.01084 0.00089 0.00000 0.01383 0.01382 0.00298 D65 2.49303 -0.00085 0.00000 0.05272 0.05284 2.54588 D66 1.85264 0.00088 0.00000 -0.00999 -0.01006 1.84258 D67 -2.57634 0.00210 0.00000 -0.02601 -0.02608 -2.60242 D68 -0.07247 0.00036 0.00000 0.01288 0.01294 -0.05953 D69 -1.89404 0.00052 0.00000 0.00284 0.00278 -1.89126 D70 1.22900 -0.00010 0.00000 0.00758 0.00752 1.23651 D71 0.09765 0.00051 0.00000 -0.01112 -0.01110 0.08655 D72 -3.06249 -0.00011 0.00000 -0.00638 -0.00636 -3.06886 D73 2.70526 -0.00071 0.00000 0.02652 0.02662 2.73188 D74 -0.45488 -0.00133 0.00000 0.03127 0.03135 -0.42353 D75 -1.29383 0.00242 0.00000 0.01903 0.01906 -1.27477 D76 1.92451 -0.00205 0.00000 -0.02092 -0.02085 1.90366 D77 2.98556 0.00244 0.00000 0.02780 0.02777 3.01333 D78 -0.07929 -0.00202 0.00000 -0.01215 -0.01213 -0.09142 D79 0.44044 0.00333 0.00000 -0.01155 -0.01159 0.42884 D80 -2.62441 -0.00114 0.00000 -0.05150 -0.05150 -2.67591 D81 0.14287 0.00247 0.00000 0.00489 0.00486 0.14773 D82 -2.93105 -0.00136 0.00000 -0.03017 -0.03024 -2.96130 D83 -0.14979 -0.00189 0.00000 0.00379 0.00376 -0.14603 D84 3.00818 -0.00134 0.00000 -0.00034 -0.00038 3.00781 D85 -0.55987 0.00085 0.00000 -0.01761 -0.01771 -0.57758 D86 2.56119 0.00016 0.00000 -0.01240 -0.01251 2.54868 Item Value Threshold Converged? Maximum Force 0.006522 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.300293 0.001800 NO RMS Displacement 0.047764 0.001200 NO Predicted change in Energy= 8.748146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000559 0.046152 0.015499 2 6 0 -0.001379 0.022319 1.520816 3 6 0 1.194426 -0.008742 2.255774 4 6 0 1.238002 0.069088 3.642193 5 6 0 0.084134 0.180512 4.429487 6 1 0 -0.820791 -0.327557 4.106056 7 6 0 0.160052 0.391315 5.920537 8 8 0 1.449877 0.880180 6.273687 9 1 0 1.449518 1.073178 7.222746 10 1 0 -0.622882 1.102364 6.218598 11 1 0 -0.059621 -0.569343 6.419612 12 1 0 2.191170 0.253729 4.127692 13 1 0 2.129520 0.115426 1.710186 14 1 0 -0.872686 -0.454769 1.965133 15 1 0 -0.953959 0.413600 -0.370945 16 1 0 0.806928 0.677469 -0.374760 17 1 0 0.152958 -0.968764 -0.377255 18 6 0 -0.719876 2.030420 3.578715 19 6 0 -0.766777 1.929722 2.169468 20 6 0 -2.186572 1.711356 1.801468 21 8 0 -2.724318 1.683852 0.725332 22 8 0 -2.924739 1.566767 2.982107 23 6 0 -2.103171 1.870442 4.072579 24 8 0 -2.552974 1.949518 5.188521 25 1 0 -0.128355 2.477545 1.489787 26 1 0 -0.014738 2.619928 4.148251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505507 0.000000 3 C 2.539127 1.403951 0.000000 4 C 3.832062 2.457334 1.389285 0.000000 5 C 4.416823 2.914224 2.448181 1.401307 0.000000 6 H 4.188906 2.734468 2.754321 2.147353 1.087028 7 C 5.917268 4.418118 3.828899 2.540996 1.507791 8 O 6.477735 5.043001 4.122992 2.761798 2.399139 9 H 7.422848 5.976739 5.089836 3.724688 3.234721 10 H 6.323188 4.860239 4.499015 3.341918 2.133214 11 H 6.433904 4.934740 4.384570 3.131370 2.131560 12 H 4.663904 3.414180 2.136929 1.085509 2.129798 13 H 2.721991 2.141322 1.089718 2.128286 3.403298 14 H 2.194209 1.088213 2.134564 2.746263 2.718846 15 H 1.093372 2.153897 3.419589 4.585702 4.916921 16 H 1.095944 2.162358 2.746043 4.085568 4.883665 17 H 1.098879 2.146797 2.989839 4.290736 4.942705 18 C 4.141600 2.963722 3.094011 2.772028 2.189156 19 C 2.962469 2.155172 2.758878 3.106448 2.981857 20 C 3.278130 2.776091 3.820508 4.220548 3.795533 21 O 3.257435 3.287535 4.534720 5.178371 4.885508 22 O 4.435133 3.614792 4.469598 4.472937 3.615235 23 C 4.920733 3.787424 4.207881 3.820151 2.787033 24 O 6.074825 4.865880 5.145755 4.505403 3.264943 25 H 2.846369 2.458703 2.918580 3.507200 3.736756 26 H 4.868695 3.694748 3.457376 2.886561 2.457563 6 7 8 9 10 6 H 0.000000 7 C 2.184301 0.000000 8 O 3.363508 1.423851 0.000000 9 H 4.102452 1.955353 0.968484 0.000000 10 H 2.558647 1.098825 2.085362 2.303043 0.000000 11 H 2.447525 1.104625 2.097856 2.370738 1.775465 12 H 3.067616 2.712685 2.355260 3.286473 3.607070 13 H 3.826325 4.656391 4.676784 5.636312 5.373597 14 H 2.145327 4.174642 5.073464 5.947247 4.536412 15 H 4.539889 6.389388 7.081474 7.992240 6.633709 16 H 4.872090 6.334912 6.682539 7.634894 6.759976 17 H 4.632430 6.442985 7.023932 7.975626 6.956779 18 C 2.418331 2.990831 3.646061 4.347591 2.799943 19 C 2.974659 4.158874 4.781184 5.584018 4.135297 20 C 3.366549 4.920964 5.823690 6.558863 4.725150 21 O 4.370180 6.081151 6.989567 7.746626 5.910172 22 O 3.046033 4.419502 5.517533 6.112345 3.998636 23 C 2.544960 3.274897 4.295306 4.814643 2.717830 24 O 3.058964 3.213154 4.282977 4.574493 2.346057 25 H 3.897811 4.905821 5.284704 6.109726 4.949478 26 H 3.056005 2.852764 3.112764 3.740187 2.638025 11 12 13 14 15 11 H 0.000000 12 H 3.316083 0.000000 13 H 5.238315 2.422244 0.000000 14 H 4.529524 3.816523 3.066490 0.000000 15 H 6.919371 5.491369 3.732004 2.493578 0.000000 16 H 6.961964 4.729457 2.532220 3.094862 1.780552 17 H 6.811911 5.093461 3.072405 2.608240 1.770942 18 C 3.907096 3.454301 3.908664 2.967012 4.274191 19 C 4.980876 3.923397 3.448354 2.395572 2.964348 20 C 5.572501 5.167265 4.602605 2.538736 2.814762 21 O 6.678497 6.146815 5.195155 3.088583 2.439167 22 O 4.958659 5.404531 5.410148 3.054793 4.056689 23 C 3.954392 4.588918 5.155255 3.370761 4.815390 24 O 3.751941 5.148588 6.114610 4.358233 5.985278 25 H 5.795811 4.157415 3.275085 3.062425 2.898934 26 H 3.915679 3.235019 4.100552 3.867278 5.115970 16 17 18 19 20 16 H 0.000000 17 H 1.771374 0.000000 18 C 4.448772 5.040499 0.000000 19 C 3.243113 3.966475 1.413618 0.000000 20 C 3.842647 4.171723 2.326286 1.482877 0.000000 21 O 3.833107 4.065807 3.504238 2.444984 1.203326 22 O 5.097523 5.214062 2.330737 2.334291 1.399895 23 C 5.447081 5.740403 1.477498 2.326219 2.278203 24 O 6.622473 6.842243 2.440957 3.507930 3.415128 25 H 2.755280 3.929635 2.216627 1.081508 2.218208 26 H 4.990582 5.778151 1.081255 2.226551 3.324118 21 22 23 24 25 21 O 0.000000 22 O 2.268680 0.000000 23 C 3.409501 1.398685 0.000000 24 O 4.474370 2.270015 1.205779 0.000000 25 H 2.820171 3.297923 3.307459 4.454012 0.000000 26 H 4.464800 3.307135 2.220137 2.823872 2.664697 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.639389 2.138937 -0.207493 2 6 0 -1.248132 1.597187 -0.401046 3 6 0 -0.115574 2.322471 0.001884 4 6 0 1.176539 1.816764 -0.067511 5 6 0 1.460783 0.533624 -0.553737 6 1 0 0.852742 0.133712 -1.361194 7 6 0 2.853249 -0.042397 -0.502049 8 8 0 3.635358 0.670685 0.450406 9 1 0 4.499513 0.238228 0.515039 10 1 0 2.787311 -1.106493 -0.236023 11 1 0 3.292770 0.017966 -1.513669 12 1 0 1.973212 2.339372 0.452608 13 1 0 -0.274274 3.234070 0.577459 14 1 0 -1.136289 0.930348 -1.253703 15 1 0 -3.380420 1.335864 -0.245057 16 1 0 -2.735702 2.664840 0.749191 17 1 0 -2.879636 2.854499 -1.006109 18 6 0 0.252796 -0.629016 0.853898 19 6 0 -1.060196 -0.107614 0.903983 20 6 0 -1.922433 -1.040948 0.139548 21 8 0 -3.117821 -1.076084 0.006101 22 8 0 -1.101444 -2.014396 -0.441899 23 6 0 0.196713 -1.873412 0.059333 24 8 0 1.052544 -2.685255 -0.190398 25 1 0 -1.481941 0.423227 1.746597 26 1 0 1.007486 -0.518803 1.620323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9325991 0.6077156 0.3962022 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 918.5042661850 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002253 0.000227 -0.000520 Ang= -0.27 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) = -689.099744321 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0091 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 0.000168341 -0.000628725 -0.000508074 2 6 -0.004705745 0.006033928 0.001402279 3 6 0.002956307 0.000275719 0.003810596 4 6 0.002033467 -0.001320228 -0.003159385 5 6 -0.003541019 0.006803785 -0.001131194 6 1 0.000693104 -0.001705219 0.000996366 7 6 0.000452177 0.001343981 0.000510358 8 8 0.000349369 -0.000512644 -0.001992188 9 1 -0.000975889 -0.000143724 -0.000345812 10 1 -0.001799759 -0.002297055 0.000634005 11 1 0.000764604 0.000251869 0.000120825 12 1 0.000464123 -0.000669056 0.000300501 13 1 -0.000032657 -0.000554988 -0.000139478 14 1 0.000885363 -0.002202223 -0.000184363 15 1 0.000301230 0.000357216 -0.000283819 16 1 0.000023799 -0.000321421 0.000006349 17 1 -0.000439558 0.000064330 -0.000095456 18 6 0.002506178 -0.006412262 0.004980813 19 6 0.002667945 -0.007878456 -0.004145341 20 6 -0.002147710 0.010086873 0.000493345 21 8 0.001055291 -0.003064261 0.000325513 22 8 0.000644607 -0.003472635 0.000317886 23 6 -0.001328951 0.003655810 0.000050333 24 8 0.000603973 -0.000450216 -0.001103251 25 1 -0.000857176 0.001074864 -0.000050467 26 1 -0.000741414 0.001684739 -0.000810338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010086873 RMS 0.002533782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126091 RMS 0.000793824 Search for a saddle point. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00315 0.00046 0.01133 0.01377 0.01580 Eigenvalues --- 0.01662 0.02103 0.02123 0.02170 0.02315 Eigenvalues --- 0.02519 0.02978 0.03132 0.03458 0.03627 Eigenvalues --- 0.04003 0.04182 0.04355 0.04656 0.05093 Eigenvalues --- 0.05553 0.05644 0.05795 0.05884 0.06547 Eigenvalues --- 0.07075 0.07574 0.07706 0.07981 0.08682 Eigenvalues --- 0.09722 0.10656 0.13730 0.14255 0.14647 Eigenvalues --- 0.15720 0.15818 0.15994 0.15999 0.16000 Eigenvalues --- 0.16360 0.16969 0.18198 0.19466 0.20437 Eigenvalues --- 0.22643 0.24988 0.30330 0.31641 0.32338 Eigenvalues --- 0.32665 0.33202 0.33377 0.33863 0.34155 Eigenvalues --- 0.34427 0.34763 0.34845 0.34945 0.35134 Eigenvalues --- 0.35855 0.35868 0.36179 0.41919 0.42391 Eigenvalues --- 0.42556 0.44186 0.45529 0.46465 0.48508 Eigenvalues --- 0.99295 1.03466 Eigenvectors required to have negative eigenvalues: D8 D5 D2 D9 D6 1 0.31723 0.31085 0.30158 0.26394 0.25756 D3 R14 D7 R7 D4 1 0.24829 -0.23903 0.23704 -0.23110 0.23066 RFO step: Lambda0=2.649849465D-03 Lambda=-1.16664894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05637619 RMS(Int)= 0.00785910 Iteration 2 RMS(Cart)= 0.00822270 RMS(Int)= 0.00022567 Iteration 3 RMS(Cart)= 0.00011421 RMS(Int)= 0.00020132 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84500 0.00087 0.00000 -0.00096 -0.00096 2.84404 R2 2.06617 -0.00004 0.00000 -0.00174 -0.00174 2.06443 R3 2.07103 -0.00017 0.00000 0.00004 0.00004 2.07108 R4 2.07658 -0.00009 0.00000 0.00067 0.00067 2.07725 R5 2.65308 0.00300 0.00000 -0.01230 -0.01239 2.64070 R6 2.05642 0.00018 0.00000 -0.00091 -0.00091 2.05551 R7 4.07269 -0.00308 0.00000 0.14394 0.14399 4.21668 R8 2.62537 -0.00266 0.00000 0.01121 0.01109 2.63646 R9 2.05927 -0.00002 0.00000 0.00041 0.00041 2.05968 R10 2.64809 0.00234 0.00000 -0.01557 -0.01560 2.63249 R11 2.05132 0.00043 0.00000 0.00281 0.00281 2.05412 R12 2.05419 -0.00008 0.00000 -0.00230 -0.00230 2.05188 R13 2.84931 -0.00139 0.00000 -0.01579 -0.01586 2.83345 R14 4.13690 -0.00313 0.00000 0.14602 0.14608 4.28299 R15 2.69069 -0.00137 0.00000 -0.00886 -0.00886 2.68183 R16 2.07648 -0.00018 0.00000 0.00085 0.00070 2.07718 R17 2.08744 -0.00032 0.00000 -0.00153 -0.00153 2.08591 R18 1.83017 -0.00037 0.00000 -0.00208 -0.00208 1.82809 R19 4.43341 -0.00021 0.00000 -0.00066 -0.00077 4.43263 R20 2.67135 0.00212 0.00000 -0.01852 -0.01823 2.65312 R21 2.79207 0.00061 0.00000 -0.00232 -0.00214 2.78992 R22 2.04328 0.00001 0.00000 -0.00133 -0.00133 2.04195 R23 2.80223 -0.00017 0.00000 -0.00221 -0.00210 2.80013 R24 2.04375 0.00007 0.00000 -0.00117 -0.00117 2.04258 R25 2.27396 -0.00069 0.00000 -0.00034 -0.00034 2.27361 R26 2.64542 -0.00006 0.00000 -0.00024 -0.00035 2.64507 R27 2.64313 -0.00031 0.00000 -0.00012 -0.00029 2.64284 R28 2.27859 -0.00095 0.00000 -0.00017 -0.00003 2.27856 A1 1.93649 0.00042 0.00000 0.00089 0.00088 1.93737 A2 1.94563 -0.00004 0.00000 0.00013 0.00013 1.94575 A3 1.92083 0.00013 0.00000 0.00124 0.00123 1.92206 A4 1.89957 -0.00025 0.00000 -0.00633 -0.00633 1.89324 A5 1.88088 -0.00024 0.00000 0.00869 0.00868 1.88956 A6 1.87834 -0.00005 0.00000 -0.00455 -0.00455 1.87379 A7 2.12079 -0.00031 0.00000 0.00367 0.00339 2.12418 A8 2.00008 -0.00001 0.00000 0.00827 0.00788 2.00796 A9 1.86229 -0.00015 0.00000 -0.01103 -0.01098 1.85131 A10 2.04714 -0.00013 0.00000 0.00991 0.00952 2.05666 A11 1.73606 0.00052 0.00000 -0.00898 -0.00891 1.72715 A12 1.55156 0.00056 0.00000 -0.02330 -0.02323 1.52834 A13 2.15064 -0.00038 0.00000 0.00748 0.00729 2.15793 A14 2.05586 0.00010 0.00000 -0.00204 -0.00195 2.05392 A15 2.05594 0.00031 0.00000 -0.00465 -0.00457 2.05137 A16 2.14040 -0.00059 0.00000 0.00455 0.00441 2.14480 A17 2.07533 0.00024 0.00000 -0.00183 -0.00178 2.07355 A18 2.04680 0.00036 0.00000 -0.00125 -0.00120 2.04560 A19 2.07276 0.00010 0.00000 0.01041 0.01010 2.08287 A20 2.12380 -0.00036 0.00000 0.00587 0.00556 2.12936 A21 1.72265 0.00069 0.00000 -0.00968 -0.00956 1.71309 A22 1.98394 -0.00027 0.00000 0.00268 0.00240 1.98634 A23 1.54438 0.00063 0.00000 -0.02267 -0.02270 1.52168 A24 1.85945 -0.00017 0.00000 -0.00764 -0.00757 1.85189 A25 1.91653 -0.00166 0.00000 -0.02118 -0.02111 1.89542 A26 1.89952 0.00031 0.00000 0.00170 0.00162 1.90114 A27 1.89145 0.00036 0.00000 0.00327 0.00321 1.89466 A28 1.93478 0.00103 0.00000 0.01761 0.01757 1.95234 A29 1.94624 0.00027 0.00000 -0.00229 -0.00241 1.94383 A30 1.87393 -0.00028 0.00000 0.00127 0.00137 1.87530 A31 1.88718 -0.00174 0.00000 -0.01898 -0.01898 1.86820 A32 2.34725 -0.00009 0.00000 0.00427 0.00415 2.35140 A33 1.91710 -0.00015 0.00000 -0.00697 -0.00695 1.91015 A34 1.69356 0.00067 0.00000 -0.02270 -0.02266 1.67089 A35 1.58729 0.00033 0.00000 -0.01371 -0.01359 1.57370 A36 1.86967 -0.00040 0.00000 0.00403 0.00383 1.87350 A37 2.19639 -0.00012 0.00000 0.01046 0.01010 2.20650 A38 2.08695 0.00010 0.00000 0.00850 0.00800 2.09495 A39 1.92976 -0.00034 0.00000 -0.00836 -0.00821 1.92155 A40 1.70623 0.00116 0.00000 -0.00962 -0.00984 1.69639 A41 1.62033 0.00023 0.00000 -0.02602 -0.02577 1.59455 A42 1.86466 -0.00057 0.00000 -0.00028 -0.00022 1.86445 A43 2.17833 0.00040 0.00000 0.01665 0.01607 2.19440 A44 2.07582 -0.00044 0.00000 0.01093 0.01030 2.08612 A45 2.28256 -0.00052 0.00000 0.00245 0.00126 2.28382 A46 1.88681 0.00054 0.00000 -0.00085 -0.00143 1.88538 A47 2.11324 0.00007 0.00000 0.00100 -0.00018 2.11306 A48 1.90221 -0.00001 0.00000 -0.00619 -0.00600 1.89621 A49 1.88898 0.00018 0.00000 -0.00305 -0.00337 1.88561 A50 2.28037 0.00022 0.00000 0.00321 0.00317 2.28353 A51 2.11376 -0.00041 0.00000 -0.00072 -0.00135 2.11241 A52 1.64664 -0.00055 0.00000 0.01558 0.01587 1.66252 D1 -2.79616 -0.00017 0.00000 -0.19211 -0.19210 -2.98826 D2 0.85662 0.00079 0.00000 -0.23990 -0.23994 0.61667 D3 -0.82970 0.00022 0.00000 -0.21045 -0.21041 -1.04011 D4 -0.67594 -0.00022 0.00000 -0.19949 -0.19948 -0.87542 D5 2.97683 0.00073 0.00000 -0.24728 -0.24732 2.72951 D6 1.29052 0.00016 0.00000 -0.21782 -0.21779 1.07273 D7 1.40686 -0.00022 0.00000 -0.20428 -0.20428 1.20259 D8 -1.22354 0.00073 0.00000 -0.25207 -0.25212 -1.47566 D9 -2.90986 0.00016 0.00000 -0.22262 -0.22259 -3.13244 D10 3.05502 0.00020 0.00000 -0.00347 -0.00353 3.05149 D11 0.13596 0.00004 0.00000 -0.00701 -0.00705 0.12891 D12 -0.61080 -0.00075 0.00000 0.04502 0.04507 -0.56573 D13 2.75332 -0.00091 0.00000 0.04149 0.04154 2.79487 D14 1.02416 0.00014 0.00000 0.01564 0.01557 1.03972 D15 -1.89490 -0.00002 0.00000 0.01211 0.01204 -1.88286 D16 -3.07293 -0.00021 0.00000 0.00784 0.00795 -3.06498 D17 1.26758 -0.00001 0.00000 0.01499 0.01492 1.28250 D18 -0.82180 0.00024 0.00000 0.00998 0.01006 -0.81174 D19 -0.85452 -0.00036 0.00000 0.00267 0.00274 -0.85179 D20 -2.79719 -0.00016 0.00000 0.00982 0.00971 -2.78748 D21 1.39661 0.00009 0.00000 0.00481 0.00485 1.40146 D22 1.19623 -0.00036 0.00000 0.00801 0.00807 1.20430 D23 -0.74644 -0.00017 0.00000 0.01515 0.01504 -0.73140 D24 -2.83582 0.00008 0.00000 0.01015 0.01018 -2.82564 D25 0.00461 -0.00003 0.00000 -0.00210 -0.00214 0.00247 D26 -2.91395 -0.00014 0.00000 -0.00968 -0.00967 -2.92361 D27 2.92366 0.00010 0.00000 0.00175 0.00169 2.92535 D28 0.00510 -0.00001 0.00000 -0.00583 -0.00584 -0.00074 D29 0.60141 0.00109 0.00000 -0.04324 -0.04334 0.55807 D30 -3.04140 -0.00019 0.00000 0.00071 0.00082 -3.04059 D31 -1.02293 -0.00004 0.00000 -0.01355 -0.01343 -1.03636 D32 -2.75980 0.00119 0.00000 -0.03586 -0.03600 -2.79580 D33 -0.11942 -0.00008 0.00000 0.00809 0.00815 -0.11127 D34 1.89905 0.00006 0.00000 -0.00617 -0.00609 1.89296 D35 0.33051 0.00049 0.00000 -0.02599 -0.02601 0.30450 D36 2.45128 0.00092 0.00000 -0.01639 -0.01651 2.43476 D37 -1.79924 0.00096 0.00000 -0.01218 -0.01224 -1.81148 D38 2.99421 -0.00062 0.00000 0.01791 0.01790 3.01210 D39 -1.16822 -0.00019 0.00000 0.02751 0.02740 -1.14082 D40 0.86445 -0.00015 0.00000 0.03172 0.03167 0.89612 D41 -1.61792 -0.00007 0.00000 -0.01071 -0.01076 -1.62868 D42 0.50284 0.00036 0.00000 -0.00112 -0.00126 0.50158 D43 2.53551 0.00040 0.00000 0.00310 0.00301 2.53852 D44 0.88369 0.00031 0.00000 0.00783 0.00778 0.89148 D45 2.82268 0.00012 0.00000 0.00049 0.00056 2.82324 D46 -1.36682 0.00033 0.00000 0.00496 0.00508 -1.36174 D47 -1.19104 0.00006 0.00000 0.00144 0.00131 -1.18973 D48 0.74794 -0.00012 0.00000 -0.00590 -0.00592 0.74203 D49 2.84163 0.00009 0.00000 -0.00143 -0.00140 2.84023 D50 3.09766 0.00016 0.00000 0.00655 0.00638 3.10404 D51 -1.24654 -0.00002 0.00000 -0.00078 -0.00084 -1.24738 D52 0.84714 0.00019 0.00000 0.00368 0.00368 0.85082 D53 3.06438 0.00002 0.00000 0.05394 0.05378 3.11815 D54 0.96487 0.00005 0.00000 0.05436 0.05451 1.01938 D55 -1.12203 -0.00046 0.00000 0.04248 0.04249 -1.07954 D56 0.26654 -0.00033 0.00000 0.00595 0.00585 0.27240 D57 2.37614 -0.00154 0.00000 -0.00819 -0.00831 2.36782 D58 -1.77732 -0.00077 0.00000 0.00050 0.00046 -1.77686 D59 -0.53383 0.00023 0.00000 -0.02987 -0.02977 -0.56360 D60 -0.01442 0.00017 0.00000 -0.00492 -0.00482 -0.01924 D61 1.82378 0.00109 0.00000 -0.01957 -0.01955 1.80423 D62 -1.91652 -0.00011 0.00000 0.02747 0.02769 -1.88883 D63 -1.83521 -0.00036 0.00000 0.02199 0.02206 -1.81315 D64 0.00298 0.00056 0.00000 0.00735 0.00733 0.01032 D65 2.54588 -0.00064 0.00000 0.05438 0.05457 2.60045 D66 1.84258 0.00042 0.00000 -0.02349 -0.02353 1.81905 D67 -2.60242 0.00134 0.00000 -0.03814 -0.03826 -2.64067 D68 -0.05953 0.00014 0.00000 0.00890 0.00898 -0.05054 D69 -1.89126 0.00045 0.00000 0.03181 0.03180 -1.85946 D70 1.23651 -0.00030 0.00000 -0.01686 -0.01689 1.21962 D71 0.08655 0.00044 0.00000 0.01654 0.01658 0.10314 D72 -3.06886 -0.00031 0.00000 -0.03213 -0.03211 -3.10097 D73 2.73188 -0.00034 0.00000 0.05946 0.05958 2.79146 D74 -0.42353 -0.00109 0.00000 0.01079 0.01088 -0.41265 D75 -1.27477 0.00131 0.00000 0.04198 0.04210 -1.23267 D76 1.90366 -0.00146 0.00000 -0.04182 -0.04168 1.86199 D77 3.01333 0.00138 0.00000 0.05491 0.05486 3.06820 D78 -0.09142 -0.00139 0.00000 -0.02889 -0.02891 -0.12033 D79 0.42884 0.00216 0.00000 0.00851 0.00847 0.43731 D80 -2.67591 -0.00061 0.00000 -0.07528 -0.07530 -2.75121 D81 0.14773 0.00173 0.00000 0.03934 0.03931 0.18704 D82 -2.96130 -0.00070 0.00000 -0.03479 -0.03470 -2.99599 D83 -0.14603 -0.00134 0.00000 -0.03458 -0.03456 -0.18059 D84 3.00781 -0.00069 0.00000 0.00851 0.00839 3.01619 D85 -0.57758 0.00081 0.00000 -0.00039 -0.00029 -0.57788 D86 2.54868 -0.00001 0.00000 -0.05439 -0.05434 2.49433 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.420607 0.001800 NO RMS Displacement 0.059654 0.001200 NO Predicted change in Energy= 1.295778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008261 0.021130 0.016205 2 6 0 0.000335 -0.002882 1.520994 3 6 0 1.185250 -0.023925 2.261432 4 6 0 1.228289 0.057998 3.653514 5 6 0 0.084033 0.166401 4.440610 6 1 0 -0.835489 -0.307564 4.110732 7 6 0 0.156506 0.380841 5.922822 8 8 0 1.458190 0.841637 6.250406 9 1 0 1.473361 0.992660 7.205807 10 1 0 -0.619081 1.102023 6.217089 11 1 0 -0.071003 -0.574144 6.427449 12 1 0 2.183939 0.240885 4.138122 13 1 0 2.122881 0.101554 1.720079 14 1 0 -0.887006 -0.443677 1.969864 15 1 0 -0.996329 0.191024 -0.377983 16 1 0 0.669796 0.805317 -0.369234 17 1 0 0.374269 -0.938535 -0.375460 18 6 0 -0.726705 2.093474 3.565438 19 6 0 -0.777460 1.986441 2.166475 20 6 0 -2.196075 1.757250 1.805048 21 8 0 -2.730518 1.671580 0.730530 22 8 0 -2.920737 1.575935 2.988765 23 6 0 -2.102771 1.917446 4.070517 24 8 0 -2.543437 1.966704 5.191788 25 1 0 -0.126025 2.495798 1.470411 26 1 0 -0.008169 2.660335 4.139864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505001 0.000000 3 C 2.535425 1.397396 0.000000 4 C 3.836646 2.461549 1.395155 0.000000 5 C 4.427438 2.925717 2.449024 1.393051 0.000000 6 H 4.193460 2.738280 2.753861 2.145195 1.085810 7 C 5.919417 4.421281 3.824648 2.530357 1.499397 8 O 6.452968 5.020547 4.090918 2.722277 2.370573 9 H 7.401404 5.956342 5.056017 3.681364 3.203007 10 H 6.325571 4.863928 4.491168 3.327864 2.127354 11 H 6.439308 4.940115 4.385956 3.127695 2.126023 12 H 4.666055 3.417149 2.142305 1.086995 2.122887 13 H 2.716850 2.134418 1.089935 2.130813 3.400352 14 H 2.198711 1.087731 2.134350 2.749697 2.723913 15 H 1.092451 2.153381 3.431035 4.606473 4.938281 16 H 1.095966 2.162018 2.806018 4.129516 4.887323 17 H 1.099236 2.147513 2.906441 4.237342 4.949712 18 C 4.175146 3.017125 3.136779 2.823636 2.266458 19 C 3.017195 2.231371 2.811196 3.154871 3.037501 20 C 3.327638 2.828952 3.848926 4.246240 3.830911 21 O 3.276455 3.299426 4.533392 5.178768 4.894073 22 O 4.453376 3.630382 4.466285 4.467711 3.622608 23 C 4.948729 3.822405 4.225257 3.837629 2.825817 24 O 6.089589 4.881063 5.143220 4.498374 3.272455 25 H 2.873453 2.502384 2.948587 3.541606 3.780515 26 H 4.895942 3.735141 3.486834 2.921904 2.513694 6 7 8 9 10 6 H 0.000000 7 C 2.177528 0.000000 8 O 3.340634 1.419164 0.000000 9 H 4.074416 1.937648 0.967383 0.000000 10 H 2.543719 1.099195 2.093792 2.316859 0.000000 11 H 2.454115 1.103814 2.091462 2.333619 1.775999 12 H 3.068956 2.704667 2.312868 3.237403 3.594521 13 H 3.825513 4.648407 4.638254 5.595459 5.361193 14 H 2.145809 4.170687 5.047279 5.920262 4.527681 15 H 4.519183 6.408214 7.098133 8.015975 6.668373 16 H 4.855356 6.327212 6.666522 7.619847 6.717803 17 H 4.689089 6.438675 6.945934 7.900199 6.972254 18 C 2.464582 3.044738 3.681021 4.393674 2.832986 19 C 3.007651 4.190512 4.794497 5.607912 4.149067 20 C 3.380951 4.938137 5.826938 6.574006 4.730997 21 O 4.351312 6.079540 6.978761 7.750016 5.906343 22 O 3.025664 4.416601 5.509311 6.118150 3.993030 23 C 2.560916 3.300988 4.311581 4.844997 2.733866 24 O 3.042707 3.215442 4.289461 4.597794 2.345648 25 H 3.915798 4.937290 5.300409 6.141028 4.971585 26 H 3.081190 2.898646 3.148374 3.791580 2.667661 11 12 13 14 15 11 H 0.000000 12 H 3.315125 0.000000 13 H 5.237273 2.422824 0.000000 14 H 4.533536 3.821083 3.069054 0.000000 15 H 6.910543 5.523748 3.760231 2.434580 0.000000 16 H 6.974711 4.788264 2.640448 3.074898 1.775783 17 H 6.827197 5.003835 2.920739 2.708550 1.776077 18 C 3.967018 3.497413 3.936144 3.001448 4.386636 19 C 5.021113 3.962858 3.487699 2.440518 3.121808 20 C 5.596241 5.189135 4.626222 2.566107 2.942461 21 O 6.676165 6.149021 5.196120 3.067376 2.535400 22 O 4.956649 5.400102 5.405686 3.041883 4.117804 23 C 3.986380 4.603402 5.165090 3.386108 4.898356 24 O 3.754423 5.141668 6.107870 4.351379 6.047225 25 H 5.830934 4.187750 3.294285 3.077183 3.079930 26 H 3.962177 3.264825 4.116321 3.887949 5.242604 16 17 18 19 20 16 H 0.000000 17 H 1.768727 0.000000 18 C 4.369348 5.092730 0.000000 19 C 3.149511 4.042697 1.403970 0.000000 20 C 3.721142 4.316080 2.317556 1.481764 0.000000 21 O 3.677231 4.204238 3.497136 2.444485 1.203145 22 O 4.976136 5.338317 2.326838 2.332019 1.399712 23 C 5.351200 5.836015 1.476363 2.320902 2.273041 24 O 6.526764 6.924426 2.441639 3.503083 3.410944 25 H 2.622089 3.930926 2.216262 1.080886 2.223182 26 H 4.922671 5.786733 1.080552 2.222658 3.324735 21 22 23 24 25 21 O 0.000000 22 O 2.268249 0.000000 23 C 3.407349 1.398530 0.000000 24 O 4.474921 2.269002 1.205762 0.000000 25 H 2.830219 3.310885 3.317011 4.469057 0.000000 26 H 4.473520 3.314213 2.223523 2.831122 2.677115 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.615333 2.182632 -0.212416 2 6 0 -1.230587 1.627355 -0.410338 3 6 0 -0.093508 2.322899 0.009169 4 6 0 1.199414 1.803129 -0.059023 5 6 0 1.478726 0.533056 -0.558515 6 1 0 0.856535 0.123345 -1.348450 7 6 0 2.856530 -0.056102 -0.506163 8 8 0 3.623826 0.670489 0.441122 9 1 0 4.498945 0.259365 0.472322 10 1 0 2.779523 -1.120029 -0.240909 11 1 0 3.302034 0.002196 -1.514395 12 1 0 1.998615 2.315848 0.470086 13 1 0 -0.242154 3.228464 0.597230 14 1 0 -1.125501 0.939161 -1.246105 15 1 0 -3.375016 1.437510 -0.459651 16 1 0 -2.772795 2.509184 0.821852 17 1 0 -2.767895 3.057977 -0.859575 18 6 0 0.225503 -0.668160 0.898655 19 6 0 -1.074929 -0.140771 0.941890 20 6 0 -1.934593 -1.054079 0.152920 21 8 0 -3.122836 -1.049458 -0.035798 22 8 0 -1.108777 -2.000577 -0.464625 23 6 0 0.176499 -1.893191 0.076131 24 8 0 1.037141 -2.689990 -0.203637 25 1 0 -1.502873 0.417032 1.762887 26 1 0 0.989424 -0.554369 1.654345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9215988 0.6068551 0.3953697 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.4643243404 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.003104 0.001276 0.003416 Ang= -0.55 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) = -689.097930022 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0091 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 -0.000053309 -0.000477851 -0.000825206 2 6 0.000455139 0.000655024 0.001221495 3 6 -0.000873997 0.001344333 -0.001246487 4 6 0.000221274 0.000090222 0.000771819 5 6 -0.001876331 0.000122067 -0.002165540 6 1 -0.000368447 -0.000256241 -0.000637449 7 6 0.001284314 -0.000066653 -0.002108977 8 8 0.000448982 0.001465516 0.003295141 9 1 0.001431819 0.001023107 0.001109300 10 1 -0.000967877 -0.001362489 0.001357260 11 1 -0.000179937 -0.000254379 0.000454827 12 1 -0.000559255 -0.000543537 -0.000506240 13 1 0.000052357 -0.000391758 -0.000122336 14 1 0.000698385 -0.000645483 0.000447250 15 1 0.000410251 0.000881792 -0.000447842 16 1 0.000485029 -0.000586966 -0.000302063 17 1 -0.001083376 0.000100394 -0.000246388 18 6 0.000270338 0.000228953 0.000018903 19 6 -0.000293905 -0.000259539 0.001117057 20 6 -0.000301956 -0.002994349 -0.001185160 21 8 0.000333324 0.001201983 -0.000015924 22 8 -0.000105892 0.002283189 0.000083465 23 6 -0.000169265 -0.003997978 0.000694695 24 8 0.000413267 0.002117315 -0.000606000 25 1 -0.000023010 0.000126608 -0.000008900 26 1 0.000352079 0.000196719 -0.000146701 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997978 RMS 0.001079661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004085837 RMS 0.000766733 Search for a saddle point. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00374 0.00008 0.01078 0.01198 0.01411 Eigenvalues --- 0.01621 0.01893 0.02138 0.02150 0.02320 Eigenvalues --- 0.02452 0.02961 0.03119 0.03494 0.03635 Eigenvalues --- 0.04029 0.04169 0.04402 0.04673 0.05107 Eigenvalues --- 0.05577 0.05643 0.05778 0.05847 0.06581 Eigenvalues --- 0.07100 0.07569 0.07692 0.08005 0.08710 Eigenvalues --- 0.09709 0.10631 0.13740 0.14257 0.14665 Eigenvalues --- 0.15712 0.15817 0.15999 0.16000 0.16011 Eigenvalues --- 0.16353 0.16999 0.18489 0.20044 0.20444 Eigenvalues --- 0.22659 0.24918 0.30359 0.31668 0.32618 Eigenvalues --- 0.32711 0.33220 0.33382 0.33864 0.34155 Eigenvalues --- 0.34427 0.34765 0.34845 0.34945 0.35139 Eigenvalues --- 0.35855 0.35868 0.36197 0.41922 0.42513 Eigenvalues --- 0.42567 0.44199 0.45527 0.46456 0.48581 Eigenvalues --- 0.99293 1.03466 Eigenvectors required to have negative eigenvalues: D8 D5 D2 D9 D6 1 0.33163 0.32469 0.31577 0.26997 0.26302 R7 D3 R14 D7 D4 1 -0.25495 0.25410 -0.25002 0.23390 0.22695 RFO step: Lambda0=4.906448571D-04 Lambda=-2.13367304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07267470 RMS(Int)= 0.01563677 Iteration 2 RMS(Cart)= 0.01366817 RMS(Int)= 0.00208073 Iteration 3 RMS(Cart)= 0.00027371 RMS(Int)= 0.00206987 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00206987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84404 0.00182 0.00000 0.01076 0.01076 2.85480 R2 2.06443 -0.00008 0.00000 -0.00080 -0.00080 2.06364 R3 2.07108 -0.00002 0.00000 -0.00078 -0.00078 2.07029 R4 2.07725 -0.00036 0.00000 -0.00105 -0.00105 2.07620 R5 2.64070 -0.00078 0.00000 -0.01015 -0.00967 2.63102 R6 2.05551 -0.00012 0.00000 -0.00079 -0.00079 2.05473 R7 4.21668 -0.00069 0.00000 0.07108 0.07258 4.28926 R8 2.63646 0.00123 0.00000 0.00973 0.00982 2.64629 R9 2.05968 0.00006 0.00000 0.00070 0.00070 2.06038 R10 2.63249 0.00029 0.00000 -0.00302 -0.00337 2.62912 R11 2.05412 -0.00081 0.00000 -0.00372 -0.00372 2.05041 R12 2.05188 0.00062 0.00000 0.00184 0.00184 2.05372 R13 2.83345 0.00409 0.00000 0.01654 0.01423 2.84768 R14 4.28299 -0.00057 0.00000 0.04259 0.04003 4.32302 R15 2.68183 0.00355 0.00000 0.01666 0.01666 2.69849 R16 2.07718 0.00026 0.00000 -0.00031 -0.00198 2.07519 R17 2.08591 0.00047 0.00000 0.00383 0.00383 2.08974 R18 1.82809 0.00128 0.00000 0.00341 0.00341 1.83150 R19 4.43263 0.00018 0.00000 0.06464 0.06479 4.49743 R20 2.65312 -0.00004 0.00000 -0.00854 -0.00911 2.64401 R21 2.78992 0.00016 0.00000 0.00090 0.00283 2.79275 R22 2.04195 0.00026 0.00000 0.00112 0.00112 2.04307 R23 2.80013 0.00014 0.00000 -0.00168 -0.00144 2.79869 R24 2.04258 0.00005 0.00000 -0.00008 -0.00008 2.04250 R25 2.27361 -0.00022 0.00000 0.00053 0.00053 2.27414 R26 2.64507 0.00015 0.00000 -0.00037 0.00027 2.64534 R27 2.64284 0.00011 0.00000 -0.00161 -0.00148 2.64135 R28 2.27856 -0.00040 0.00000 0.00125 0.00424 2.28280 A1 1.93737 0.00057 0.00000 0.00627 0.00626 1.94363 A2 1.94575 0.00026 0.00000 0.00325 0.00324 1.94900 A3 1.92206 0.00040 0.00000 0.00330 0.00329 1.92534 A4 1.89324 -0.00050 0.00000 -0.00524 -0.00525 1.88799 A5 1.88956 -0.00049 0.00000 -0.00380 -0.00381 1.88575 A6 1.87379 -0.00030 0.00000 -0.00444 -0.00444 1.86935 A7 2.12418 0.00006 0.00000 0.00677 0.00649 2.13067 A8 2.00796 0.00010 0.00000 0.00687 0.00694 2.01489 A9 1.85131 0.00042 0.00000 0.00168 0.00160 1.85291 A10 2.05666 -0.00012 0.00000 0.00214 0.00157 2.05822 A11 1.72715 -0.00034 0.00000 -0.01869 -0.01779 1.70936 A12 1.52834 -0.00019 0.00000 -0.01801 -0.01854 1.50980 A13 2.15793 0.00036 0.00000 0.00588 0.00539 2.16332 A14 2.05392 -0.00025 0.00000 -0.00455 -0.00429 2.04963 A15 2.05137 -0.00008 0.00000 -0.00270 -0.00259 2.04879 A16 2.14480 0.00019 0.00000 0.01152 0.01016 2.15496 A17 2.07355 -0.00037 0.00000 -0.00822 -0.00780 2.06575 A18 2.04560 0.00021 0.00000 -0.00526 -0.00461 2.04099 A19 2.08287 -0.00066 0.00000 0.00843 0.00797 2.09084 A20 2.12936 0.00078 0.00000 -0.00070 0.00102 2.13038 A21 1.71309 -0.00050 0.00000 -0.00768 -0.00537 1.70772 A22 1.98634 -0.00007 0.00000 0.00846 0.00734 1.99368 A23 1.52168 0.00027 0.00000 0.00377 0.00330 1.52498 A24 1.85189 0.00000 0.00000 -0.03072 -0.03541 1.81647 A25 1.89542 0.00394 0.00000 0.02851 0.03299 1.92841 A26 1.90114 -0.00077 0.00000 0.00255 -0.00827 1.89288 A27 1.89466 -0.00068 0.00000 -0.00223 -0.00096 1.89370 A28 1.95234 -0.00199 0.00000 -0.02872 -0.02723 1.92512 A29 1.94383 -0.00064 0.00000 0.00263 0.00075 1.94457 A30 1.87530 0.00009 0.00000 -0.00256 0.00227 1.87757 A31 1.86820 0.00292 0.00000 0.02048 0.02048 1.88868 A32 2.35140 0.00046 0.00000 0.04779 0.03161 2.38301 A33 1.91015 0.00032 0.00000 0.00620 0.00528 1.91543 A34 1.67089 0.00009 0.00000 0.00336 0.00221 1.67310 A35 1.57370 -0.00016 0.00000 -0.04292 -0.04222 1.53149 A36 1.87350 -0.00016 0.00000 -0.00343 -0.00282 1.87068 A37 2.20650 -0.00015 0.00000 0.00881 0.00888 2.21538 A38 2.09495 0.00022 0.00000 0.01374 0.01281 2.10775 A39 1.92155 0.00034 0.00000 -0.00280 -0.00343 1.91812 A40 1.69639 -0.00028 0.00000 -0.02805 -0.02836 1.66802 A41 1.59455 -0.00005 0.00000 0.00556 0.00646 1.60101 A42 1.86445 0.00038 0.00000 0.00846 0.00802 1.87247 A43 2.19440 -0.00012 0.00000 0.00115 0.00113 2.19553 A44 2.08612 -0.00030 0.00000 0.00260 0.00281 2.08892 A45 2.28382 -0.00036 0.00000 -0.00121 -0.00113 2.28270 A46 1.88538 -0.00034 0.00000 -0.00281 -0.00296 1.88242 A47 2.11306 0.00074 0.00000 0.00386 0.00390 2.11696 A48 1.89621 0.00027 0.00000 0.00425 0.00426 1.90047 A49 1.88561 -0.00001 0.00000 0.00431 0.00270 1.88831 A50 2.28353 0.00001 0.00000 -0.00053 -0.00177 2.28177 A51 2.11241 0.00005 0.00000 0.00045 0.00058 2.11299 A52 1.66252 0.00057 0.00000 -0.00036 -0.00553 1.65699 D1 -2.98826 0.00065 0.00000 -0.03457 -0.03496 -3.02322 D2 0.61667 0.00058 0.00000 -0.07145 -0.07159 0.54508 D3 -1.04011 0.00056 0.00000 -0.05380 -0.05327 -1.09338 D4 -0.87542 0.00058 0.00000 -0.03470 -0.03508 -0.91050 D5 2.72951 0.00052 0.00000 -0.07157 -0.07171 2.65780 D6 1.07273 0.00050 0.00000 -0.05392 -0.05339 1.01934 D7 1.20259 0.00064 0.00000 -0.03601 -0.03640 1.16618 D8 -1.47566 0.00057 0.00000 -0.07289 -0.07304 -1.54870 D9 -3.13244 0.00055 0.00000 -0.05524 -0.05472 3.09602 D10 3.05149 -0.00000 0.00000 -0.01007 -0.01051 3.04098 D11 0.12891 -0.00009 0.00000 -0.00224 -0.00224 0.12667 D12 -0.56573 0.00012 0.00000 0.02901 0.02838 -0.53735 D13 2.79487 0.00003 0.00000 0.03685 0.03665 2.83152 D14 1.03972 -0.00030 0.00000 -0.00120 -0.00203 1.03770 D15 -1.88286 -0.00039 0.00000 0.00664 0.00625 -1.87661 D16 -3.06498 -0.00005 0.00000 -0.03685 -0.03703 -3.10201 D17 1.28250 -0.00044 0.00000 -0.03304 -0.03268 1.24983 D18 -0.81174 -0.00010 0.00000 -0.03375 -0.03373 -0.84547 D19 -0.85179 0.00003 0.00000 -0.03751 -0.03754 -0.88933 D20 -2.78748 -0.00036 0.00000 -0.03370 -0.03320 -2.82068 D21 1.40146 -0.00002 0.00000 -0.03441 -0.03425 1.36721 D22 1.20430 -0.00014 0.00000 -0.03880 -0.03892 1.16538 D23 -0.73140 -0.00052 0.00000 -0.03499 -0.03457 -0.76597 D24 -2.82564 -0.00019 0.00000 -0.03570 -0.03563 -2.86126 D25 0.00247 0.00019 0.00000 0.01759 0.01710 0.01957 D26 -2.92361 -0.00000 0.00000 0.02920 0.02991 -2.89371 D27 2.92535 0.00026 0.00000 0.00955 0.00863 2.93398 D28 -0.00074 0.00006 0.00000 0.02115 0.02144 0.02070 D29 0.55807 0.00009 0.00000 -0.00928 -0.00835 0.54972 D30 -3.04059 0.00018 0.00000 0.03423 0.03762 -3.00297 D31 -1.03636 0.00016 0.00000 -0.01063 -0.01034 -1.04670 D32 -2.79580 0.00021 0.00000 -0.02110 -0.02140 -2.81720 D33 -0.11127 0.00031 0.00000 0.02241 0.02457 -0.08670 D34 1.89296 0.00028 0.00000 -0.02244 -0.02339 1.86957 D35 0.30450 0.00093 0.00000 0.17921 0.17832 0.48282 D36 2.43476 0.00046 0.00000 0.16324 0.16005 2.59481 D37 -1.81148 -0.00024 0.00000 0.16035 0.15772 -1.65376 D38 3.01210 0.00086 0.00000 0.22068 0.22221 -3.04888 D39 -1.14082 0.00039 0.00000 0.20470 0.20394 -0.93688 D40 0.89612 -0.00031 0.00000 0.20182 0.20161 1.09773 D41 -1.62868 0.00115 0.00000 0.21347 0.21170 -1.41698 D42 0.50158 0.00068 0.00000 0.19749 0.19343 0.69501 D43 2.53852 -0.00002 0.00000 0.19460 0.19110 2.72963 D44 0.89148 -0.00044 0.00000 -0.04292 -0.04293 0.84855 D45 2.82324 -0.00051 0.00000 -0.04376 -0.04380 2.77944 D46 -1.36174 -0.00030 0.00000 -0.03478 -0.03535 -1.39709 D47 -1.18973 0.00020 0.00000 -0.05177 -0.05129 -1.24103 D48 0.74203 0.00014 0.00000 -0.05262 -0.05216 0.68987 D49 2.84023 0.00034 0.00000 -0.04363 -0.04371 2.79652 D50 3.10404 0.00019 0.00000 -0.05941 -0.05737 3.04667 D51 -1.24738 0.00013 0.00000 -0.06026 -0.05824 -1.30562 D52 0.85082 0.00033 0.00000 -0.05128 -0.04979 0.80103 D53 3.11815 -0.00052 0.00000 -0.01373 -0.01842 3.09973 D54 1.01938 -0.00092 0.00000 -0.01783 -0.01236 1.00702 D55 -1.07954 0.00078 0.00000 0.00336 0.00258 -1.07696 D56 0.27240 -0.00142 0.00000 -0.32713 -0.32942 -0.05702 D57 2.36782 0.00173 0.00000 -0.30792 -0.31081 2.05701 D58 -1.77686 -0.00026 0.00000 -0.32443 -0.32514 -2.10200 D59 -0.56360 0.00149 0.00000 0.27442 0.27672 -0.28688 D60 -0.01924 0.00013 0.00000 0.04625 0.04647 0.02723 D61 1.80423 0.00012 0.00000 0.01700 0.01640 1.82063 D62 -1.88883 -0.00003 0.00000 0.04035 0.03990 -1.84893 D63 -1.81315 -0.00003 0.00000 0.04145 0.04308 -1.77007 D64 0.01032 -0.00004 0.00000 0.01219 0.01301 0.02333 D65 2.60045 -0.00018 0.00000 0.03554 0.03651 2.63695 D66 1.81905 0.00010 0.00000 -0.00205 -0.00168 1.81737 D67 -2.64067 0.00009 0.00000 -0.03130 -0.03175 -2.67242 D68 -0.05054 -0.00005 0.00000 -0.00796 -0.00825 -0.05879 D69 -1.85946 -0.00069 0.00000 -0.04831 -0.04793 -1.90739 D70 1.21962 0.00034 0.00000 0.03236 0.03178 1.25140 D71 0.10314 -0.00035 0.00000 -0.04119 -0.04209 0.06104 D72 -3.10097 0.00067 0.00000 0.03948 0.03762 -3.06335 D73 2.79146 -0.00058 0.00000 -0.00222 -0.00160 2.78986 D74 -0.41265 0.00044 0.00000 0.07844 0.07811 -0.33453 D75 -1.23267 -0.00034 0.00000 0.01330 0.01254 -1.22014 D76 1.86199 0.00079 0.00000 0.00951 0.00803 1.87002 D77 3.06820 -0.00070 0.00000 0.02484 0.02503 3.09322 D78 -0.12033 0.00043 0.00000 0.02105 0.02052 -0.09981 D79 0.43731 -0.00061 0.00000 0.00394 0.00401 0.44133 D80 -2.75121 0.00052 0.00000 0.00014 -0.00050 -2.75171 D81 0.18704 -0.00065 0.00000 -0.04777 -0.04770 0.13934 D82 -2.99599 0.00031 0.00000 -0.05125 -0.05183 -3.04782 D83 -0.18059 0.00059 0.00000 0.05451 0.05524 -0.12535 D84 3.01619 -0.00031 0.00000 -0.01664 -0.01516 3.00103 D85 -0.57788 -0.00040 0.00000 -0.06443 -0.06295 -0.64083 D86 2.49433 0.00074 0.00000 0.02520 0.02550 2.51984 Item Value Threshold Converged? Maximum Force 0.004086 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.477542 0.001800 NO RMS Displacement 0.080678 0.001200 NO Predicted change in Energy=-1.570509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020876 0.020966 -0.002583 2 6 0 -0.018985 -0.025506 1.507395 3 6 0 1.161341 -0.075181 2.244144 4 6 0 1.214587 -0.002606 3.641603 5 6 0 0.085895 0.104939 4.447901 6 1 0 -0.848021 -0.353400 4.133537 7 6 0 0.182967 0.356645 5.930483 8 8 0 1.381878 1.068277 6.239228 9 1 0 1.392203 1.245365 7.192044 10 1 0 -0.695591 0.936725 6.242840 11 1 0 0.144463 -0.616215 6.454837 12 1 0 2.174266 0.185238 4.111726 13 1 0 2.098658 0.042442 1.699744 14 1 0 -0.921267 -0.425538 1.963591 15 1 0 -1.028252 0.176274 -0.394505 16 1 0 0.621321 0.822694 -0.383434 17 1 0 0.362480 -0.923016 -0.413720 18 6 0 -0.716599 2.072636 3.600861 19 6 0 -0.737323 2.012084 2.203177 20 6 0 -2.146523 1.815809 1.792084 21 8 0 -2.644787 1.751567 0.698540 22 8 0 -2.910154 1.632748 2.950941 23 6 0 -2.106083 1.881987 4.066755 24 8 0 -2.578481 1.928714 5.177582 25 1 0 -0.051171 2.517398 1.538284 26 1 0 0.008356 2.584660 4.218229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510694 0.000000 3 C 2.540603 1.392278 0.000000 4 C 3.847988 2.465171 1.400354 0.000000 5 C 4.452556 2.945266 2.458774 1.391269 0.000000 6 H 4.234596 2.773344 2.772137 2.149281 1.086783 7 C 5.946049 4.444157 3.838331 2.536193 1.506927 8 O 6.482653 5.054605 4.161349 2.814683 2.411731 9 H 7.433613 5.993480 5.126290 3.767574 3.246126 10 H 6.348162 4.879357 4.523463 3.361184 2.127062 11 H 6.490886 4.985262 4.365397 3.071802 2.133374 12 H 4.666173 3.411350 2.140490 1.085028 2.116780 13 H 2.718603 2.127447 1.090307 2.134110 3.406977 14 H 2.208146 1.087315 2.130427 2.748903 2.732687 15 H 1.092030 2.162535 3.438025 4.620875 4.969438 16 H 1.095552 2.169025 2.828775 4.151386 4.913620 17 H 1.098680 2.154466 2.901938 4.244865 4.976801 18 C 4.204544 3.044908 3.159186 2.835097 2.287642 19 C 3.056668 2.269778 2.821927 3.152459 3.058378 20 C 3.310689 2.828056 3.836947 4.245517 3.868350 21 O 3.220476 3.272166 4.495833 5.160767 4.921963 22 O 4.434983 3.632146 4.471426 4.490533 3.681223 23 C 4.936699 3.813768 4.222378 3.841784 2.847445 24 O 6.083991 4.882650 5.158189 4.525107 3.310210 25 H 2.933830 2.543295 2.947862 3.518027 3.782145 26 H 4.938485 3.763288 3.507298 2.912291 2.491541 6 7 8 9 10 6 H 0.000000 7 C 2.190004 0.000000 8 O 3.380466 1.427982 0.000000 9 H 4.114501 1.960513 0.969188 0.000000 10 H 2.477260 1.098145 2.081633 2.314116 0.000000 11 H 2.538214 1.105842 2.101237 2.359197 1.778273 12 H 3.069988 2.702320 2.435961 3.350202 3.652734 13 H 3.842259 4.654863 4.708825 5.666698 5.408076 14 H 2.172379 4.191345 5.081046 5.956574 4.496516 15 H 4.562477 6.442442 7.114128 8.034755 6.689043 16 H 4.893382 6.346252 6.670714 7.626322 6.756832 17 H 4.739970 6.474463 7.018984 7.975578 6.991991 18 C 2.487301 3.030014 3.517574 4.245942 2.875898 19 C 3.055169 4.180936 4.655265 5.478279 4.180552 20 C 3.445864 4.968102 5.725863 6.481324 4.763111 21 O 4.411174 6.108619 6.883323 7.662841 5.933177 22 O 3.097694 4.480347 5.436267 6.053702 4.028069 23 C 2.565957 3.322635 4.188990 4.733998 2.760137 24 O 3.048371 3.265556 4.189497 4.504593 2.379935 25 H 3.951175 4.900519 5.123716 5.972136 5.004663 26 H 3.061494 2.815378 2.875833 3.542925 2.703753 11 12 13 14 15 11 H 0.000000 12 H 3.201968 0.000000 13 H 5.183012 2.417388 0.000000 14 H 4.619895 3.817048 3.067339 0.000000 15 H 6.994054 5.528320 3.765814 2.436030 0.000000 16 H 7.004271 4.798380 2.670384 3.073466 1.771743 17 H 6.878861 4.999045 2.900544 2.747199 1.772834 18 C 4.014540 3.490038 3.957475 2.993896 4.433539 19 C 5.075639 3.931574 3.489373 2.456265 3.194181 20 C 5.736256 5.168048 4.601621 2.560137 2.952927 21 O 6.820650 6.109542 5.140408 3.051338 2.507885 22 O 5.163895 5.412397 5.402108 3.027717 4.105470 23 C 4.124186 4.604604 5.163963 3.339425 4.896327 24 O 3.939856 5.173429 6.126093 4.314927 6.043378 25 H 5.833549 4.124821 3.282262 3.098197 3.189236 26 H 3.907242 3.234152 4.144273 3.874130 5.305865 16 17 18 19 20 16 H 0.000000 17 H 1.765055 0.000000 18 C 4.384860 5.123984 0.000000 19 C 3.154539 4.083200 1.399149 0.000000 20 C 3.657884 4.319934 2.319982 1.481002 0.000000 21 O 3.563838 4.175425 3.499209 2.443404 1.203425 22 O 4.923979 5.344437 2.329717 2.329001 1.399855 23 C 5.325882 5.834081 1.477860 2.315892 2.275993 24 O 6.510524 6.931398 2.444047 3.499129 3.414811 25 H 2.649013 3.977169 2.212427 1.080846 2.224216 26 H 4.965436 5.821009 1.081144 2.223582 3.334789 21 22 23 24 25 21 O 0.000000 22 O 2.271089 0.000000 23 C 3.413514 1.397745 0.000000 24 O 4.483034 2.270580 1.208007 0.000000 25 H 2.831697 3.309379 3.319575 4.469713 0.000000 26 H 4.485691 3.321123 2.233282 2.835903 2.681450 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.709957 2.080962 -0.206227 2 6 0 -1.297681 1.592477 -0.427701 3 6 0 -0.188166 2.331342 -0.025839 4 6 0 1.130789 1.867634 -0.105374 5 6 0 1.476325 0.621247 -0.617969 6 1 0 0.876515 0.177017 -1.407897 7 6 0 2.880398 0.081249 -0.529606 8 8 0 3.555122 0.626352 0.604741 9 1 0 4.438145 0.229604 0.651507 10 1 0 2.827794 -1.012898 -0.452165 11 1 0 3.409693 0.324440 -1.469601 12 1 0 1.900019 2.405932 0.438506 13 1 0 -0.369712 3.227762 0.567662 14 1 0 -1.170418 0.885914 -1.244295 15 1 0 -3.442088 1.317599 -0.477872 16 1 0 -2.881459 2.362490 0.838552 17 1 0 -2.905361 2.972753 -0.817476 18 6 0 0.292295 -0.663045 0.859182 19 6 0 -1.015981 -0.178248 0.964085 20 6 0 -1.889340 -1.100298 0.202223 21 8 0 -3.083234 -1.107430 0.051227 22 8 0 -1.069105 -2.032432 -0.444255 23 6 0 0.243992 -1.868742 0.005934 24 8 0 1.110184 -2.653242 -0.299928 25 1 0 -1.420572 0.373299 1.800943 26 1 0 1.097665 -0.517359 1.565599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9191863 0.6060580 0.3974191 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.2297580097 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999889 -0.004825 -0.001118 -0.014066 Ang= -1.71 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) = -689.098279369 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.000048975 -0.001147946 0.001158126 2 6 0.001210013 -0.001063881 -0.001754903 3 6 -0.000096972 0.001783898 -0.001283629 4 6 -0.002975663 0.000030121 0.001383090 5 6 0.005108271 0.001620809 0.001740159 6 1 0.000297071 -0.000406092 0.000471812 7 6 -0.000829399 0.001817836 0.001698358 8 8 -0.000046414 -0.002647859 -0.004686996 9 1 -0.001407457 -0.000760924 -0.000808446 10 1 -0.001857853 -0.002152895 0.000523177 11 1 0.000501227 0.000827017 0.000068410 12 1 0.001396304 -0.000028249 0.000348932 13 1 0.000109840 -0.000391101 0.000346566 14 1 0.000268029 -0.000420232 0.000115033 15 1 0.000250506 0.001066069 0.000411593 16 1 0.000788397 -0.000194982 0.000223971 17 1 -0.000750547 -0.000438052 0.000201972 18 6 -0.000372045 -0.001338907 -0.002324578 19 6 -0.001397481 0.002761030 0.002541973 20 6 0.000651627 -0.003132989 -0.000436981 21 8 -0.000491347 0.002242228 0.001101079 22 8 -0.000242562 -0.001348258 0.000274346 23 6 -0.002491040 0.006061524 0.003045117 24 8 0.002575286 -0.001878852 -0.003856974 25 1 0.000435874 -0.001009905 -0.000364544 26 1 -0.000682640 0.000150593 -0.000136665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061524 RMS 0.001722332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005089061 RMS 0.000973115 Search for a saddle point. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00346 0.00012 0.01105 0.01211 0.01412 Eigenvalues --- 0.01619 0.01892 0.02145 0.02156 0.02323 Eigenvalues --- 0.02483 0.02967 0.03140 0.03495 0.03634 Eigenvalues --- 0.04024 0.04165 0.04404 0.04670 0.05106 Eigenvalues --- 0.05576 0.05645 0.05784 0.05869 0.06582 Eigenvalues --- 0.07093 0.07559 0.07686 0.07999 0.08717 Eigenvalues --- 0.09707 0.10607 0.13723 0.14198 0.14621 Eigenvalues --- 0.15704 0.15812 0.15999 0.16000 0.16013 Eigenvalues --- 0.16339 0.16758 0.18394 0.19848 0.20419 Eigenvalues --- 0.22562 0.24910 0.30211 0.31676 0.32612 Eigenvalues --- 0.32733 0.33194 0.33382 0.33864 0.34155 Eigenvalues --- 0.34427 0.34772 0.34845 0.34945 0.35139 Eigenvalues --- 0.35856 0.35868 0.36185 0.41916 0.42536 Eigenvalues --- 0.42585 0.44174 0.45539 0.46458 0.48587 Eigenvalues --- 0.99292 1.03467 Eigenvectors required to have negative eigenvalues: D8 D5 D2 D9 D6 1 0.33632 0.32974 0.31900 0.27241 0.26584 R7 R14 D3 D7 D4 1 -0.26108 -0.25963 0.25510 0.23869 0.23211 RFO step: Lambda0=2.668934145D-04 Lambda=-1.66109051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04493040 RMS(Int)= 0.00463739 Iteration 2 RMS(Cart)= 0.00556953 RMS(Int)= 0.00084084 Iteration 3 RMS(Cart)= 0.00005557 RMS(Int)= 0.00083975 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85480 -0.00202 0.00000 -0.00661 -0.00661 2.84818 R2 2.06364 -0.00023 0.00000 -0.00125 -0.00125 2.06239 R3 2.07029 0.00024 0.00000 0.00070 0.00070 2.07099 R4 2.07620 0.00004 0.00000 0.00004 0.00004 2.07624 R5 2.63102 -0.00077 0.00000 -0.00905 -0.00890 2.62212 R6 2.05473 -0.00002 0.00000 -0.00070 -0.00070 2.05403 R7 4.28926 0.00174 0.00000 0.12169 0.12224 4.41150 R8 2.64629 0.00003 0.00000 0.00605 0.00586 2.65215 R9 2.06038 -0.00012 0.00000 -0.00018 -0.00018 2.06020 R10 2.62912 -0.00200 0.00000 -0.01303 -0.01338 2.61574 R11 2.05041 0.00138 0.00000 0.00523 0.00523 2.05564 R12 2.05372 -0.00022 0.00000 -0.00034 -0.00034 2.05339 R13 2.84768 -0.00413 0.00000 -0.02205 -0.02317 2.82451 R14 4.32302 0.00083 0.00000 0.10021 0.09975 4.42277 R15 2.69849 -0.00411 0.00000 -0.00852 -0.00852 2.68997 R16 2.07519 0.00028 0.00000 -0.00117 -0.00192 2.07327 R17 2.08974 -0.00071 0.00000 -0.00078 -0.00078 2.08895 R18 1.83150 -0.00095 0.00000 -0.00090 -0.00090 1.83060 R19 4.49743 0.00002 0.00000 0.03226 0.03236 4.52978 R20 2.64401 -0.00181 0.00000 -0.01503 -0.01498 2.62903 R21 2.79275 0.00022 0.00000 0.00166 0.00210 2.79485 R22 2.04307 -0.00046 0.00000 -0.00178 -0.00178 2.04128 R23 2.79869 0.00040 0.00000 -0.00010 0.00002 2.79871 R24 2.04250 0.00003 0.00000 -0.00028 -0.00028 2.04222 R25 2.27414 -0.00092 0.00000 -0.00113 -0.00113 2.27302 R26 2.64534 -0.00014 0.00000 -0.00023 -0.00003 2.64532 R27 2.64135 -0.00054 0.00000 -0.00114 -0.00112 2.64024 R28 2.28280 -0.00396 0.00000 -0.00229 -0.00112 2.28168 A1 1.94363 -0.00034 0.00000 -0.00129 -0.00130 1.94233 A2 1.94900 -0.00040 0.00000 -0.00308 -0.00309 1.94591 A3 1.92534 -0.00014 0.00000 0.00149 0.00148 1.92683 A4 1.88799 0.00025 0.00000 -0.00405 -0.00406 1.88393 A5 1.88575 0.00035 0.00000 0.00596 0.00596 1.89170 A6 1.86935 0.00034 0.00000 0.00128 0.00128 1.87063 A7 2.13067 -0.00038 0.00000 0.00158 0.00134 2.13201 A8 2.01489 0.00022 0.00000 0.00720 0.00711 2.02200 A9 1.85291 0.00051 0.00000 0.00457 0.00465 1.85756 A10 2.05822 0.00007 0.00000 0.00498 0.00469 2.06291 A11 1.70936 0.00019 0.00000 -0.01144 -0.01128 1.69807 A12 1.50980 -0.00047 0.00000 -0.02641 -0.02650 1.48330 A13 2.16332 -0.00046 0.00000 -0.00011 -0.00039 2.16294 A14 2.04963 0.00063 0.00000 0.00504 0.00507 2.05470 A15 2.04879 -0.00009 0.00000 -0.00090 -0.00089 2.04790 A16 2.15496 0.00010 0.00000 0.00151 0.00076 2.15572 A17 2.06575 -0.00034 0.00000 -0.00578 -0.00554 2.06021 A18 2.04099 0.00028 0.00000 0.00642 0.00679 2.04778 A19 2.09084 0.00035 0.00000 0.00379 0.00350 2.09434 A20 2.13038 -0.00029 0.00000 0.00506 0.00626 2.13663 A21 1.70772 0.00055 0.00000 -0.00304 -0.00238 1.70534 A22 1.99368 -0.00018 0.00000 -0.00172 -0.00250 1.99117 A23 1.52498 -0.00029 0.00000 -0.00302 -0.00268 1.52230 A24 1.81647 0.00006 0.00000 -0.01219 -0.01422 1.80225 A25 1.92841 -0.00509 0.00000 -0.02917 -0.02783 1.90058 A26 1.89288 0.00096 0.00000 0.00163 -0.00313 1.88975 A27 1.89370 0.00120 0.00000 0.00837 0.00941 1.90310 A28 1.92512 0.00275 0.00000 0.02846 0.03000 1.95512 A29 1.94457 0.00076 0.00000 -0.00888 -0.00973 1.93485 A30 1.87757 -0.00045 0.00000 0.00037 0.00176 1.87933 A31 1.88868 -0.00278 0.00000 -0.01695 -0.01695 1.87173 A32 2.38301 -0.00106 0.00000 -0.00137 -0.00822 2.37479 A33 1.91543 -0.00024 0.00000 -0.00544 -0.00575 1.90968 A34 1.67310 0.00033 0.00000 0.00505 0.00499 1.67810 A35 1.53149 -0.00001 0.00000 -0.02107 -0.02094 1.51055 A36 1.87068 0.00031 0.00000 0.00259 0.00300 1.87368 A37 2.21538 0.00012 0.00000 0.00689 0.00686 2.22224 A38 2.10775 -0.00048 0.00000 0.00112 0.00049 2.10825 A39 1.91812 -0.00009 0.00000 -0.01053 -0.01055 1.90757 A40 1.66802 0.00040 0.00000 -0.00526 -0.00514 1.66288 A41 1.60101 -0.00030 0.00000 -0.01877 -0.01864 1.58237 A42 1.87247 -0.00028 0.00000 -0.00031 -0.00069 1.87177 A43 2.19553 0.00014 0.00000 0.01205 0.01188 2.20741 A44 2.08892 0.00018 0.00000 0.00731 0.00709 2.09601 A45 2.28270 0.00050 0.00000 0.00188 0.00175 2.28445 A46 1.88242 0.00037 0.00000 0.00032 0.00037 1.88278 A47 2.11696 -0.00082 0.00000 -0.00122 -0.00135 2.11560 A48 1.90047 -0.00064 0.00000 -0.00475 -0.00467 1.89580 A49 1.88831 0.00019 0.00000 -0.00171 -0.00222 1.88609 A50 2.28177 0.00008 0.00000 0.00425 0.00306 2.28482 A51 2.11299 -0.00026 0.00000 -0.00163 -0.00162 2.11137 A52 1.65699 0.00055 0.00000 0.02760 0.02615 1.68314 D1 -3.02322 0.00046 0.00000 -0.04803 -0.04808 -3.07130 D2 0.54508 0.00068 0.00000 -0.08435 -0.08440 0.46068 D3 -1.09338 0.00090 0.00000 -0.05849 -0.05840 -1.15178 D4 -0.91050 0.00027 0.00000 -0.05626 -0.05631 -0.96681 D5 2.65780 0.00049 0.00000 -0.09259 -0.09263 2.56518 D6 1.01934 0.00071 0.00000 -0.06672 -0.06662 0.95272 D7 1.16618 0.00034 0.00000 -0.05566 -0.05571 1.11047 D8 -1.54870 0.00056 0.00000 -0.09199 -0.09203 -1.64073 D9 3.09602 0.00078 0.00000 -0.06612 -0.06603 3.02999 D10 3.04098 0.00061 0.00000 0.01341 0.01322 3.05420 D11 0.12667 0.00017 0.00000 -0.00755 -0.00753 0.11915 D12 -0.53735 0.00041 0.00000 0.05107 0.05088 -0.48647 D13 2.83152 -0.00003 0.00000 0.03011 0.03014 2.86166 D14 1.03770 -0.00001 0.00000 0.01558 0.01527 1.05296 D15 -1.87661 -0.00045 0.00000 -0.00537 -0.00548 -1.88209 D16 -3.10201 0.00013 0.00000 -0.01986 -0.02006 -3.12207 D17 1.24983 0.00028 0.00000 -0.01476 -0.01470 1.23513 D18 -0.84547 0.00011 0.00000 -0.01920 -0.01915 -0.86462 D19 -0.88933 -0.00001 0.00000 -0.02165 -0.02202 -0.91135 D20 -2.82068 0.00015 0.00000 -0.01655 -0.01665 -2.83733 D21 1.36721 -0.00003 0.00000 -0.02100 -0.02111 1.34610 D22 1.16538 0.00001 0.00000 -0.01998 -0.02010 1.14528 D23 -0.76597 0.00016 0.00000 -0.01488 -0.01474 -0.78071 D24 -2.86126 -0.00002 0.00000 -0.01933 -0.01920 -2.88046 D25 0.01957 -0.00023 0.00000 0.00167 0.00170 0.02127 D26 -2.89371 -0.00046 0.00000 -0.01037 -0.00993 -2.90364 D27 2.93398 0.00029 0.00000 0.02333 0.02309 2.95707 D28 0.02070 0.00006 0.00000 0.01128 0.01146 0.03216 D29 0.54972 0.00001 0.00000 -0.02115 -0.02067 0.52905 D30 -3.00297 -0.00038 0.00000 -0.00107 0.00030 -3.00267 D31 -1.04670 -0.00002 0.00000 -0.01647 -0.01670 -1.06340 D32 -2.81720 0.00016 0.00000 -0.01073 -0.01060 -2.82779 D33 -0.08670 -0.00023 0.00000 0.00935 0.01037 -0.07633 D34 1.86957 0.00013 0.00000 -0.00604 -0.00663 1.86294 D35 0.48282 -0.00097 0.00000 0.08794 0.08782 0.57064 D36 2.59481 -0.00010 0.00000 0.10612 0.10566 2.70047 D37 -1.65376 0.00053 0.00000 0.11196 0.11114 -1.54262 D38 -3.04888 -0.00122 0.00000 0.10808 0.10882 -2.94005 D39 -0.93688 -0.00035 0.00000 0.12627 0.12666 -0.81022 D40 1.09773 0.00028 0.00000 0.13211 0.13214 1.22988 D41 -1.41698 -0.00157 0.00000 0.09851 0.09854 -1.31844 D42 0.69501 -0.00070 0.00000 0.11669 0.11637 0.81139 D43 2.72963 -0.00007 0.00000 0.12253 0.12186 2.85149 D44 0.84855 0.00013 0.00000 -0.00733 -0.00727 0.84128 D45 2.77944 0.00055 0.00000 -0.00370 -0.00332 2.77612 D46 -1.39709 0.00007 0.00000 -0.00452 -0.00475 -1.40184 D47 -1.24103 -0.00019 0.00000 -0.01067 -0.01040 -1.25143 D48 0.68987 0.00022 0.00000 -0.00705 -0.00645 0.68342 D49 2.79652 -0.00026 0.00000 -0.00787 -0.00787 2.78864 D50 3.04667 0.00007 0.00000 -0.00736 -0.00634 3.04033 D51 -1.30562 0.00048 0.00000 -0.00373 -0.00239 -1.30801 D52 0.80103 0.00000 0.00000 -0.00455 -0.00381 0.79721 D53 3.09973 0.00030 0.00000 0.02609 0.02376 3.12350 D54 1.00702 0.00060 0.00000 0.02445 0.02676 1.03378 D55 -1.07696 -0.00113 0.00000 0.01097 0.01099 -1.06597 D56 -0.05702 0.00055 0.00000 -0.22320 -0.22282 -0.27984 D57 2.05701 -0.00341 0.00000 -0.24059 -0.24080 1.81621 D58 -2.10200 -0.00112 0.00000 -0.23412 -0.23321 -2.33521 D59 -0.28688 -0.00072 0.00000 0.17580 0.17623 -0.11065 D60 0.02723 -0.00004 0.00000 0.01673 0.01676 0.04399 D61 1.82063 0.00025 0.00000 0.00639 0.00645 1.82707 D62 -1.84893 0.00036 0.00000 0.04438 0.04449 -1.80444 D63 -1.77007 -0.00046 0.00000 0.01203 0.01209 -1.75798 D64 0.02333 -0.00016 0.00000 0.00169 0.00178 0.02510 D65 2.63695 -0.00005 0.00000 0.03968 0.03982 2.67678 D66 1.81737 -0.00021 0.00000 -0.01287 -0.01297 1.80440 D67 -2.67242 0.00009 0.00000 -0.02322 -0.02328 -2.69571 D68 -0.05879 0.00020 0.00000 0.01477 0.01476 -0.04403 D69 -1.90739 0.00040 0.00000 0.01710 0.01722 -1.89016 D70 1.25140 -0.00079 0.00000 -0.04640 -0.04642 1.20499 D71 0.06104 0.00033 0.00000 0.01380 0.01367 0.07472 D72 -3.06335 -0.00085 0.00000 -0.04970 -0.04997 -3.11332 D73 2.78986 0.00027 0.00000 0.03860 0.03867 2.82853 D74 -0.33453 -0.00091 0.00000 -0.02490 -0.02498 -0.35951 D75 -1.22014 -0.00098 0.00000 -0.05261 -0.05268 -1.27282 D76 1.87002 -0.00008 0.00000 -0.03002 -0.03009 1.83993 D77 3.09322 -0.00097 0.00000 -0.03924 -0.03928 3.05395 D78 -0.09981 -0.00007 0.00000 -0.01665 -0.01668 -0.11649 D79 0.44133 -0.00108 0.00000 -0.07637 -0.07635 0.36498 D80 -2.75171 -0.00017 0.00000 -0.05378 -0.05376 -2.80546 D81 0.13934 0.00023 0.00000 0.02522 0.02517 0.16452 D82 -3.04782 0.00108 0.00000 0.04534 0.04524 -3.00258 D83 -0.12535 -0.00032 0.00000 -0.02412 -0.02393 -0.14928 D84 3.00103 0.00073 0.00000 0.03212 0.03222 3.03325 D85 -0.64083 0.00056 0.00000 -0.00576 -0.00591 -0.64674 D86 2.51984 -0.00075 0.00000 -0.07619 -0.07648 2.44335 Item Value Threshold Converged? Maximum Force 0.005089 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.256441 0.001800 NO RMS Displacement 0.047684 0.001200 NO Predicted change in Energy=-9.848011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023592 -0.016193 0.005271 2 6 0 -0.015670 -0.047155 1.512127 3 6 0 1.162649 -0.087552 2.243749 4 6 0 1.217949 -0.015681 3.644273 5 6 0 0.096126 0.079228 4.449559 6 1 0 -0.840575 -0.370320 4.131428 7 6 0 0.184480 0.328468 5.920649 8 8 0 1.316982 1.150380 6.181740 9 1 0 1.341808 1.310055 7.136881 10 1 0 -0.750581 0.801022 6.246292 11 1 0 0.271707 -0.640260 6.445936 12 1 0 2.183574 0.171095 4.109016 13 1 0 2.101418 0.018053 1.699582 14 1 0 -0.925560 -0.409540 1.983535 15 1 0 -1.038277 0.085122 -0.383615 16 1 0 0.571403 0.818553 -0.382316 17 1 0 0.411842 -0.940348 -0.399053 18 6 0 -0.722488 2.104749 3.610074 19 6 0 -0.731696 2.059140 2.219629 20 6 0 -2.138638 1.874190 1.795714 21 8 0 -2.635416 1.858854 0.700372 22 8 0 -2.909146 1.661023 2.944815 23 6 0 -2.116114 1.913891 4.066955 24 8 0 -2.590043 1.905469 5.177434 25 1 0 -0.024220 2.536250 1.556490 26 1 0 0.006381 2.587214 4.244748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507195 0.000000 3 C 2.534372 1.387566 0.000000 4 C 3.844965 2.463504 1.403457 0.000000 5 C 4.446924 2.942275 2.455787 1.384189 0.000000 6 H 4.221141 2.765075 2.766983 2.144903 1.086605 7 C 5.929062 4.429020 3.827464 2.523566 1.494668 8 O 6.427037 5.001534 4.130868 2.794324 2.374512 9 H 7.381267 5.943284 5.091969 3.737810 3.207546 10 H 6.336142 4.865369 4.524419 3.363423 2.113326 11 H 6.477563 4.977633 4.331009 3.022381 2.129322 12 H 4.663409 3.410006 2.142057 1.087797 2.117038 13 H 2.718001 2.126371 1.090210 2.136231 3.404015 14 H 2.209479 1.086944 2.128850 2.740037 2.713671 15 H 1.091367 2.158022 3.431753 4.617856 4.964522 16 H 1.095922 2.164029 2.840214 4.162618 4.911162 17 H 1.098701 2.152480 2.876695 4.225317 4.964701 18 C 4.240455 3.087340 3.197933 2.874489 2.340427 19 C 3.116376 2.334465 2.863112 3.183646 3.094823 20 C 3.354498 2.877322 3.866221 4.272641 3.906272 21 O 3.289466 3.339893 4.538260 5.198928 4.968380 22 O 4.447515 3.652761 4.486482 4.509267 3.714564 23 C 4.959955 3.845089 4.252075 3.875291 2.899376 24 O 6.085287 4.886165 5.163462 4.532350 3.328732 25 H 2.986845 2.583800 2.960628 3.523375 3.797537 26 H 4.975117 3.795735 3.534873 2.933177 2.517935 6 7 8 9 10 6 H 0.000000 7 C 2.177236 0.000000 8 O 3.342359 1.423471 0.000000 9 H 4.076666 1.944772 0.968714 0.000000 10 H 2.419254 1.097128 2.097865 2.330312 0.000000 11 H 2.582051 1.105427 2.090165 2.329431 1.778264 12 H 3.072313 2.702435 2.450748 3.342718 3.684294 13 H 3.836669 4.646334 4.689056 5.640080 5.423976 14 H 2.149931 4.156647 5.008719 5.886844 4.434769 15 H 4.542260 6.426360 7.055913 7.982676 6.674650 16 H 4.876575 6.333819 6.614593 7.574525 6.759172 17 H 4.734843 6.449824 6.963998 7.919562 6.967368 18 C 2.532137 3.052298 3.418147 4.163078 2.941112 19 C 3.093397 4.187141 4.552060 5.388869 4.218677 20 C 3.489750 4.980084 5.630493 6.399986 4.783936 21 O 4.467977 6.127413 6.794762 7.586049 5.952214 22 O 3.132632 4.494643 5.347766 5.980568 4.037172 23 C 2.617017 3.352981 4.103830 4.663291 2.802262 24 O 3.055156 3.276779 4.104100 4.433215 2.397057 25 H 3.967983 4.895278 5.011228 5.874551 5.053006 26 H 3.078503 2.818208 2.744833 3.432044 2.787410 11 12 13 14 15 11 H 0.000000 12 H 3.126456 0.000000 13 H 5.129239 2.415687 0.000000 14 H 4.625981 3.810711 3.070189 0.000000 15 H 6.991781 5.529145 3.768540 2.420908 0.000000 16 H 6.988776 4.815637 2.704819 3.057183 1.768896 17 H 6.852997 4.969611 2.859628 2.783366 1.776139 18 C 4.070087 3.526068 3.997341 3.001419 4.486443 19 C 5.114220 3.953896 3.530300 2.487510 3.281405 20 C 5.810060 5.189742 4.629532 2.592733 3.026720 21 O 6.907130 6.139222 5.179244 3.117006 2.621451 22 O 5.260378 5.432406 5.418091 3.024220 4.130625 23 C 4.229058 4.639658 5.194828 3.340118 4.930893 24 O 4.034779 5.190085 6.137394 4.281444 6.053669 25 H 5.838191 4.121129 3.298504 3.110058 3.286388 26 H 3.915637 3.255184 4.179431 3.868092 5.364096 16 17 18 19 20 16 H 0.000000 17 H 1.766203 0.000000 18 C 4.389492 5.160661 0.000000 19 C 3.163423 4.142717 1.391223 0.000000 20 C 3.633526 4.386750 2.313124 1.481013 0.000000 21 O 3.540922 4.281360 3.490863 2.443851 1.202829 22 O 4.888127 5.383080 2.328290 2.329309 1.399842 23 C 5.312112 5.872178 1.478973 2.313077 2.271700 24 O 6.487446 6.943140 2.446240 3.496524 3.411859 25 H 2.657860 4.012609 2.211556 1.080698 2.228523 26 H 4.985694 5.845767 1.080201 2.219173 3.332759 21 22 23 24 25 21 O 0.000000 22 O 2.269712 0.000000 23 C 3.406844 1.397154 0.000000 24 O 4.477535 2.268517 1.207412 0.000000 25 H 2.830220 3.319076 3.326528 4.482474 0.000000 26 H 4.480202 3.323846 2.233823 2.841848 2.688916 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.695454 2.106259 -0.238027 2 6 0 -1.283579 1.619482 -0.441236 3 6 0 -0.182608 2.347796 -0.013730 4 6 0 1.140428 1.886127 -0.092027 5 6 0 1.491332 0.659436 -0.628753 6 1 0 0.891378 0.221924 -1.422068 7 6 0 2.881158 0.115986 -0.544623 8 8 0 3.474265 0.553503 0.673191 9 1 0 4.365305 0.175291 0.710737 10 1 0 2.827054 -0.978085 -0.606025 11 1 0 3.461205 0.472787 -1.415374 12 1 0 1.903429 2.423301 0.467059 13 1 0 -0.366338 3.242129 0.582063 14 1 0 -1.142043 0.895866 -1.239857 15 1 0 -3.422379 1.365987 -0.576642 16 1 0 -2.898342 2.320394 0.817448 17 1 0 -2.863524 3.037554 -0.796226 18 6 0 0.295999 -0.689865 0.863951 19 6 0 -1.002972 -0.206768 0.985579 20 6 0 -1.883493 -1.116501 0.217159 21 8 0 -3.080550 -1.142798 0.102444 22 8 0 -1.069008 -2.026884 -0.466488 23 6 0 0.243078 -1.882914 -0.008513 24 8 0 1.113601 -2.637632 -0.369671 25 1 0 -1.401856 0.362473 1.813084 26 1 0 1.116318 -0.543363 1.551301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9040374 0.6110734 0.3992477 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.2810209106 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.005471 0.001330 0.000272 Ang= -0.65 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) = -689.099025181 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0091 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 -0.000144017 0.000069493 0.000253886 2 6 0.004628624 -0.004351140 -0.000824842 3 6 -0.002924829 0.001308109 -0.004493737 4 6 -0.001361445 0.001089157 0.004029452 5 6 0.002695258 -0.004688849 -0.001597156 6 1 -0.000202796 0.000735938 -0.001231063 7 6 0.000672521 -0.000558363 0.000991363 8 8 -0.000264396 0.000350176 0.001306806 9 1 0.000735793 0.000713047 0.000200614 10 1 -0.000414537 0.000576048 0.002062225 11 1 -0.000713219 0.000132727 0.000173366 12 1 -0.000490741 0.000315744 -0.000121203 13 1 -0.000085167 -0.000010108 0.000003948 14 1 0.000137462 0.000515269 0.000248211 15 1 -0.000143128 0.000792645 -0.000349138 16 1 0.000743493 -0.000474057 -0.000213940 17 1 -0.001034735 -0.000207417 -0.000168447 18 6 -0.001368912 0.003378973 -0.003636567 19 6 -0.003316691 0.005269091 0.004245110 20 6 0.000696357 -0.002421750 -0.000880295 21 8 0.000253639 0.000762184 -0.000153505 22 8 -0.000199332 0.001667165 0.000168799 23 6 -0.001037730 -0.004465355 0.003054968 24 8 0.002281646 0.001625619 -0.003110715 25 1 0.000467730 -0.001594169 -0.000316194 26 1 0.000389150 -0.000530178 0.000358054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269091 RMS 0.001906444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118294 RMS 0.000789193 Search for a saddle point. Step number 10 out of a maximum of 156 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 --- -0.00570 0.00109 0.01139 0.01255 0.01430 Eigenvalues --- 0.01619 0.01917 0.02148 0.02167 0.02326 Eigenvalues --- 0.02471 0.03001 0.03131 0.03496 0.03630 Eigenvalues --- 0.04028 0.04158 0.04399 0.04663 0.05105 Eigenvalues --- 0.05578 0.05646 0.05782 0.05854 0.06577 Eigenvalues --- 0.07090 0.07540 0.07677 0.07993 0.08700 Eigenvalues --- 0.09669 0.10575 0.13706 0.14076 0.14500 Eigenvalues --- 0.15708 0.15818 0.15999 0.16000 0.16014 Eigenvalues --- 0.16195 0.16373 0.18211 0.19528 0.20430 Eigenvalues --- 0.22502 0.24954 0.30162 0.31676 0.32590 Eigenvalues --- 0.32754 0.33166 0.33382 0.33864 0.34155 Eigenvalues --- 0.34428 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35856 0.35868 0.36186 0.41912 0.42532 Eigenvalues --- 0.42600 0.44189 0.45535 0.46486 0.48588 Eigenvalues --- 0.99261 1.03467 Eigenvectors required to have negative eigenvalues: D8 R7 D5 D2 R14 1 0.31150 -0.30781 0.30593 0.29593 -0.28396 D9 D6 D3 D7 D4 1 0.23763 0.23205 0.22206 0.19918 0.19360 RFO step: Lambda0=4.216736963D-04 Lambda=-9.25892541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03595723 RMS(Int)= 0.00171672 Iteration 2 RMS(Cart)= 0.00180775 RMS(Int)= 0.00008660 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00008654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 0.00049 0.00000 0.00074 0.00074 2.84892 R2 2.06239 0.00033 0.00000 0.00168 0.00168 2.06406 R3 2.07099 0.00012 0.00000 0.00008 0.00008 2.07107 R4 2.07624 -0.00017 0.00000 -0.00043 -0.00043 2.07581 R5 2.62212 -0.00265 0.00000 0.00381 0.00381 2.62592 R6 2.05403 -0.00018 0.00000 0.00033 0.00033 2.05436 R7 4.41150 0.00286 0.00000 -0.02495 -0.02492 4.38658 R8 2.65215 0.00395 0.00000 0.00061 0.00059 2.65274 R9 2.06020 -0.00008 0.00000 -0.00047 -0.00047 2.05973 R10 2.61574 -0.00179 0.00000 0.00441 0.00438 2.62012 R11 2.05564 -0.00043 0.00000 -0.00077 -0.00077 2.05487 R12 2.05339 0.00023 0.00000 0.00075 0.00075 2.05413 R13 2.82451 0.00412 0.00000 0.01199 0.01192 2.83643 R14 4.42277 0.00194 0.00000 -0.04608 -0.04602 4.37674 R15 2.68997 0.00126 0.00000 0.00228 0.00228 2.69225 R16 2.07327 0.00078 0.00000 0.00052 0.00043 2.07370 R17 2.08895 -0.00009 0.00000 -0.00063 -0.00063 2.08832 R18 1.83060 0.00033 0.00000 0.00031 0.00031 1.83091 R19 4.52978 0.00017 0.00000 0.01200 0.01196 4.54174 R20 2.62903 -0.00175 0.00000 0.00467 0.00470 2.63373 R21 2.79485 -0.00044 0.00000 -0.00051 -0.00046 2.79439 R22 2.04128 0.00024 0.00000 0.00093 0.00093 2.04221 R23 2.79871 -0.00055 0.00000 -0.00084 -0.00084 2.79787 R24 2.04222 -0.00020 0.00000 0.00007 0.00007 2.04229 R25 2.27302 0.00003 0.00000 0.00011 0.00011 2.27312 R26 2.64532 0.00032 0.00000 0.00129 0.00127 2.64659 R27 2.64024 0.00011 0.00000 -0.00010 -0.00010 2.64013 R28 2.28168 -0.00296 0.00000 -0.00217 -0.00210 2.27958 A1 1.94233 0.00026 0.00000 0.00076 0.00075 1.94308 A2 1.94591 0.00016 0.00000 0.00028 0.00028 1.94619 A3 1.92683 0.00024 0.00000 -0.00011 -0.00011 1.92672 A4 1.88393 -0.00019 0.00000 0.00308 0.00308 1.88701 A5 1.89170 -0.00034 0.00000 -0.00606 -0.00606 1.88564 A6 1.87063 -0.00017 0.00000 0.00196 0.00196 1.87259 A7 2.13201 0.00050 0.00000 0.00216 0.00214 2.13415 A8 2.02200 -0.00011 0.00000 -0.00358 -0.00361 2.01839 A9 1.85756 0.00047 0.00000 0.00733 0.00733 1.86490 A10 2.06291 -0.00016 0.00000 -0.00252 -0.00252 2.06039 A11 1.69807 -0.00065 0.00000 -0.00228 -0.00230 1.69578 A12 1.48330 -0.00053 0.00000 0.00458 0.00460 1.48790 A13 2.16294 0.00050 0.00000 -0.00161 -0.00162 2.16131 A14 2.05470 -0.00030 0.00000 -0.00001 -0.00001 2.05468 A15 2.04790 -0.00019 0.00000 0.00193 0.00193 2.04983 A16 2.15572 0.00036 0.00000 -0.00255 -0.00258 2.15314 A17 2.06021 -0.00004 0.00000 0.00252 0.00253 2.06274 A18 2.04778 -0.00033 0.00000 -0.00017 -0.00015 2.04763 A19 2.09434 -0.00050 0.00000 -0.00723 -0.00730 2.08704 A20 2.13663 0.00059 0.00000 0.00049 0.00060 2.13723 A21 1.70534 -0.00064 0.00000 0.00169 0.00170 1.70704 A22 1.99117 0.00021 0.00000 0.00287 0.00279 1.99397 A23 1.52230 -0.00026 0.00000 0.01365 0.01376 1.53606 A24 1.80225 0.00005 0.00000 -0.00476 -0.00492 1.79733 A25 1.90058 0.00079 0.00000 -0.00047 -0.00039 1.90019 A26 1.88975 0.00006 0.00000 0.00181 0.00134 1.89109 A27 1.90310 0.00003 0.00000 0.00368 0.00384 1.90694 A28 1.95512 -0.00081 0.00000 -0.00308 -0.00285 1.95227 A29 1.93485 0.00006 0.00000 -0.00006 -0.00012 1.93472 A30 1.87933 -0.00012 0.00000 -0.00165 -0.00161 1.87773 A31 1.87173 0.00179 0.00000 0.00685 0.00685 1.87858 A32 2.37479 -0.00153 0.00000 -0.01245 -0.01303 2.36176 A33 1.90968 0.00047 0.00000 0.00459 0.00454 1.91422 A34 1.67810 -0.00055 0.00000 0.00958 0.00969 1.68779 A35 1.51055 -0.00028 0.00000 0.00043 0.00041 1.51096 A36 1.87368 0.00028 0.00000 -0.00152 -0.00153 1.87215 A37 2.22224 -0.00003 0.00000 -0.00207 -0.00207 2.22016 A38 2.10825 -0.00013 0.00000 -0.00233 -0.00244 2.10580 A39 1.90757 0.00038 0.00000 -0.00123 -0.00123 1.90634 A40 1.66288 -0.00050 0.00000 0.00825 0.00828 1.67116 A41 1.58237 -0.00056 0.00000 0.00431 0.00431 1.58668 A42 1.87177 0.00051 0.00000 0.00071 0.00069 1.87247 A43 2.20741 0.00002 0.00000 -0.00215 -0.00215 2.20525 A44 2.09601 -0.00021 0.00000 -0.00412 -0.00418 2.09183 A45 2.28445 -0.00030 0.00000 -0.00072 -0.00073 2.28372 A46 1.88278 -0.00032 0.00000 -0.00097 -0.00096 1.88183 A47 2.11560 0.00063 0.00000 0.00155 0.00154 2.11714 A48 1.89580 -0.00018 0.00000 0.00089 0.00090 1.89670 A49 1.88609 -0.00018 0.00000 0.00092 0.00091 1.88700 A50 2.28482 -0.00030 0.00000 -0.00400 -0.00424 2.28058 A51 2.11137 0.00052 0.00000 0.00413 0.00408 2.11545 A52 1.68314 0.00209 0.00000 -0.00318 -0.00337 1.67977 D1 -3.07130 0.00081 0.00000 0.11015 0.11015 -2.96115 D2 0.46068 0.00019 0.00000 0.12186 0.12185 0.58253 D3 -1.15178 0.00060 0.00000 0.11405 0.11405 -1.03772 D4 -0.96681 0.00085 0.00000 0.11479 0.11479 -0.85201 D5 2.56518 0.00023 0.00000 0.12650 0.12649 2.69167 D6 0.95272 0.00064 0.00000 0.11869 0.11869 1.07141 D7 1.11047 0.00089 0.00000 0.11736 0.11736 1.22783 D8 -1.64073 0.00028 0.00000 0.12907 0.12906 -1.51167 D9 3.02999 0.00069 0.00000 0.12126 0.12126 -3.13193 D10 3.05420 -0.00005 0.00000 0.00322 0.00321 3.05741 D11 0.11915 -0.00006 0.00000 0.00123 0.00124 0.12039 D12 -0.48647 0.00060 0.00000 -0.00895 -0.00896 -0.49543 D13 2.86166 0.00058 0.00000 -0.01093 -0.01092 2.85073 D14 1.05296 -0.00037 0.00000 -0.00521 -0.00522 1.04775 D15 -1.88209 -0.00039 0.00000 -0.00720 -0.00718 -1.88927 D16 -3.12207 -0.00007 0.00000 -0.01223 -0.01223 -3.13429 D17 1.23513 -0.00050 0.00000 -0.01608 -0.01608 1.21906 D18 -0.86462 -0.00020 0.00000 -0.01298 -0.01298 -0.87760 D19 -0.91135 0.00036 0.00000 -0.00811 -0.00812 -0.91947 D20 -2.83733 -0.00007 0.00000 -0.01196 -0.01197 -2.84931 D21 1.34610 0.00023 0.00000 -0.00885 -0.00887 1.33722 D22 1.14528 0.00017 0.00000 -0.01013 -0.01014 1.13514 D23 -0.78071 -0.00026 0.00000 -0.01397 -0.01399 -0.79469 D24 -2.88046 0.00004 0.00000 -0.01087 -0.01089 -2.89135 D25 0.02127 0.00004 0.00000 0.00576 0.00579 0.02707 D26 -2.90364 0.00013 0.00000 0.00685 0.00689 -2.89675 D27 2.95707 0.00004 0.00000 0.00753 0.00754 2.96462 D28 0.03216 0.00013 0.00000 0.00861 0.00864 0.04080 D29 0.52905 -0.00065 0.00000 0.01292 0.01294 0.54199 D30 -3.00267 0.00029 0.00000 0.00162 0.00173 -3.00094 D31 -1.06340 0.00011 0.00000 -0.00289 -0.00293 -1.06632 D32 -2.82779 -0.00070 0.00000 0.01215 0.01216 -2.81563 D33 -0.07633 0.00023 0.00000 0.00085 0.00095 -0.07537 D34 1.86294 0.00005 0.00000 -0.00365 -0.00370 1.85924 D35 0.57064 -0.00021 0.00000 0.03453 0.03456 0.60520 D36 2.70047 -0.00069 0.00000 0.03160 0.03168 2.73215 D37 -1.54262 -0.00078 0.00000 0.03264 0.03261 -1.51000 D38 -2.94005 0.00052 0.00000 0.02178 0.02184 -2.91821 D39 -0.81022 0.00005 0.00000 0.01885 0.01896 -0.79126 D40 1.22988 -0.00005 0.00000 0.01990 0.01990 1.24977 D41 -1.31844 0.00030 0.00000 0.03570 0.03580 -1.28265 D42 0.81139 -0.00017 0.00000 0.03277 0.03291 0.84430 D43 2.85149 -0.00027 0.00000 0.03382 0.03385 2.88533 D44 0.84128 -0.00030 0.00000 -0.00497 -0.00497 0.83631 D45 2.77612 -0.00010 0.00000 -0.00148 -0.00137 2.77475 D46 -1.40184 -0.00025 0.00000 -0.00385 -0.00382 -1.40566 D47 -1.25143 0.00025 0.00000 0.00054 0.00052 -1.25091 D48 0.68342 0.00045 0.00000 0.00403 0.00411 0.68753 D49 2.78864 0.00030 0.00000 0.00166 0.00166 2.79030 D50 3.04033 0.00010 0.00000 -0.00540 -0.00532 3.03501 D51 -1.30801 0.00030 0.00000 -0.00190 -0.00173 -1.30974 D52 0.79721 0.00015 0.00000 -0.00427 -0.00418 0.79303 D53 3.12350 -0.00025 0.00000 -0.02418 -0.02438 3.09912 D54 1.03378 -0.00033 0.00000 -0.02420 -0.02402 1.00976 D55 -1.06597 0.00033 0.00000 -0.01997 -0.01997 -1.08594 D56 -0.27984 -0.00003 0.00000 -0.06407 -0.06394 -0.34378 D57 1.81621 0.00049 0.00000 -0.06536 -0.06529 1.75092 D58 -2.33521 -0.00003 0.00000 -0.06850 -0.06832 -2.40352 D59 -0.11065 0.00047 0.00000 0.06987 0.06980 -0.04085 D60 0.04399 -0.00010 0.00000 0.00862 0.00869 0.05268 D61 1.82707 -0.00030 0.00000 0.01776 0.01786 1.84493 D62 -1.80444 0.00033 0.00000 0.00502 0.00509 -1.79935 D63 -1.75798 0.00021 0.00000 -0.00344 -0.00349 -1.76147 D64 0.02510 0.00001 0.00000 0.00570 0.00568 0.03078 D65 2.67678 0.00064 0.00000 -0.00704 -0.00709 2.66969 D66 1.80440 -0.00009 0.00000 0.01203 0.01202 1.81642 D67 -2.69571 -0.00030 0.00000 0.02117 0.02119 -2.67452 D68 -0.04403 0.00033 0.00000 0.00843 0.00842 -0.03561 D69 -1.89016 -0.00072 0.00000 -0.01360 -0.01360 -1.90376 D70 1.20499 0.00036 0.00000 0.01347 0.01345 1.21844 D71 0.07472 -0.00036 0.00000 -0.00536 -0.00536 0.06936 D72 -3.11332 0.00073 0.00000 0.02170 0.02169 -3.09163 D73 2.82853 -0.00006 0.00000 -0.01956 -0.01956 2.80897 D74 -0.35951 0.00103 0.00000 0.00750 0.00749 -0.35202 D75 -1.27282 0.00002 0.00000 0.00341 0.00343 -1.26939 D76 1.83993 0.00070 0.00000 -0.00215 -0.00208 1.83784 D77 3.05395 -0.00032 0.00000 0.00149 0.00149 3.05543 D78 -0.11649 0.00037 0.00000 -0.00406 -0.00403 -0.12052 D79 0.36498 -0.00096 0.00000 0.01272 0.01271 0.37768 D80 -2.80546 -0.00027 0.00000 0.00717 0.00719 -2.79827 D81 0.16452 -0.00065 0.00000 0.00072 0.00069 0.16520 D82 -3.00258 -0.00006 0.00000 -0.00423 -0.00423 -3.00681 D83 -0.14928 0.00063 0.00000 0.00265 0.00267 -0.14661 D84 3.03325 -0.00030 0.00000 -0.02095 -0.02106 3.01219 D85 -0.64674 -0.00067 0.00000 -0.01710 -0.01727 -0.66400 D86 2.44335 0.00052 0.00000 0.01280 0.01268 2.45603 Item Value Threshold Converged? Maximum Force 0.004118 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.230480 0.001800 NO RMS Displacement 0.036004 0.001200 NO Predicted change in Energy=-2.828798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029813 -0.013519 0.001519 2 6 0 -0.013808 -0.041843 1.508752 3 6 0 1.168538 -0.082659 2.237672 4 6 0 1.225983 -0.011877 3.638477 5 6 0 0.101111 0.075405 4.444359 6 1 0 -0.826121 -0.392731 4.123953 7 6 0 0.186188 0.327006 5.921648 8 8 0 1.285952 1.195440 6.178633 9 1 0 1.300747 1.376602 7.130305 10 1 0 -0.764731 0.762906 6.253213 11 1 0 0.313848 -0.635907 6.448653 12 1 0 2.189575 0.181192 4.103914 13 1 0 2.105413 0.021783 1.690523 14 1 0 -0.919236 -0.413410 1.981999 15 1 0 -1.030410 0.199357 -0.381251 16 1 0 0.654819 0.745728 -0.393398 17 1 0 0.289877 -0.983485 -0.402963 18 6 0 -0.720388 2.078649 3.621958 19 6 0 -0.725568 2.047065 2.228614 20 6 0 -2.132257 1.881143 1.797587 21 8 0 -2.623901 1.880875 0.699764 22 8 0 -2.907951 1.659082 2.942327 23 6 0 -2.116738 1.889714 4.070457 24 8 0 -2.593719 1.892479 5.178447 25 1 0 -0.016188 2.533372 1.574190 26 1 0 0.003081 2.563341 4.261931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507584 0.000000 3 C 2.537953 1.389580 0.000000 4 C 3.847660 2.464489 1.403768 0.000000 5 C 4.445658 2.940194 2.456390 1.386507 0.000000 6 H 4.215729 2.760842 2.762764 2.142864 1.087000 7 C 5.933847 4.432798 3.834647 2.531578 1.500975 8 O 6.430362 5.002802 4.144695 2.813113 2.380343 9 H 7.383930 5.944905 5.107326 3.758501 3.216605 10 H 6.342446 4.870464 4.536197 3.376400 2.119975 11 H 6.486217 4.986270 4.332314 3.019685 2.137385 12 H 4.668323 3.411672 2.143594 1.087390 2.118673 13 H 2.722714 2.127954 1.089961 2.137535 3.406423 14 H 2.207553 1.087118 2.129218 2.739911 2.709846 15 H 1.092256 2.159577 3.431277 4.614557 4.958046 16 H 1.095964 2.164603 2.805826 4.142005 4.915264 17 H 1.098472 2.152572 2.925147 4.260698 4.965220 18 C 4.238117 3.075936 3.186776 2.856384 2.316073 19 C 3.112882 2.321280 2.850166 3.167887 3.079021 20 C 3.351995 2.875609 3.865933 4.272022 3.905640 21 O 3.287183 3.341242 4.539078 5.200015 4.970655 22 O 4.441804 3.650253 4.488648 4.512885 3.717336 23 C 4.953161 3.836086 4.247634 3.869940 2.889701 24 O 6.083340 4.885100 5.167582 4.537422 3.332080 25 H 2.993348 2.576047 2.947439 3.504648 3.780639 26 H 4.979197 3.790417 3.529480 2.918206 2.496541 6 7 8 9 10 6 H 0.000000 7 C 2.185063 0.000000 8 O 3.347365 1.424675 0.000000 9 H 4.085616 1.950575 0.968875 0.000000 10 H 2.423431 1.097357 2.097129 2.326394 0.000000 11 H 2.600557 1.105094 2.090868 2.342821 1.777134 12 H 3.069887 2.709055 2.479857 3.373139 3.699433 13 H 3.832400 4.656072 4.710851 5.663414 5.441060 14 H 2.144076 4.158247 5.006295 5.885365 4.432930 15 H 4.548534 6.420510 7.027787 7.952589 6.663655 16 H 4.888326 6.346239 6.617565 7.577687 6.796533 17 H 4.699724 6.459787 7.004090 7.958768 6.961807 18 C 2.524064 3.029639 3.367796 4.109302 2.942219 19 C 3.091121 4.174735 4.513772 5.346219 4.224690 20 C 3.505491 4.979800 5.598920 6.362229 4.793035 21 O 4.486242 6.130187 6.765707 7.550432 5.962145 22 O 3.152807 4.497163 5.317656 5.944080 4.044563 23 C 2.622615 3.342519 4.062601 4.615751 2.803934 24 O 3.075475 3.275811 4.066705 4.386656 2.403384 25 H 3.964764 4.879488 4.968554 5.826049 5.058471 26 H 3.073267 2.790947 2.681540 3.364500 2.792186 11 12 13 14 15 11 H 0.000000 12 H 3.111881 0.000000 13 H 5.126604 2.420114 0.000000 14 H 4.639073 3.810615 3.069667 0.000000 15 H 7.010869 5.521353 3.762601 2.443930 0.000000 16 H 6.988479 4.785394 2.640274 3.076323 1.771628 17 H 6.860468 5.027650 2.947782 2.734041 1.772778 18 C 4.053229 3.507208 3.993281 2.989877 4.433231 19 C 5.107588 3.936533 3.522182 2.480377 3.212219 20 C 5.826781 5.185287 4.628880 2.601999 2.964761 21 O 6.929235 6.135692 5.177282 3.132692 2.556426 22 O 5.285951 5.433066 5.420478 3.028603 4.086824 23 C 4.235838 4.632979 5.194209 3.331673 4.884170 24 O 4.057106 5.192593 6.143856 4.282324 6.018375 25 H 5.823542 4.098493 3.289803 3.108911 3.209364 26 H 3.887610 3.237338 4.182279 3.861322 5.311842 16 17 18 19 20 16 H 0.000000 17 H 1.767329 0.000000 18 C 4.448703 5.157256 0.000000 19 C 3.236340 4.140116 1.393712 0.000000 20 C 3.722549 4.349165 2.315321 1.480570 0.000000 21 O 3.637798 4.232100 3.493092 2.443086 1.202884 22 O 4.965340 5.329186 2.328812 2.328671 1.400515 23 C 5.377381 5.835970 1.478729 2.313547 2.272939 24 O 6.550839 6.909300 2.442680 3.495054 3.412226 25 H 2.741773 4.046120 2.212696 1.080733 2.225546 26 H 5.039897 5.867151 1.080694 2.220777 3.331374 21 22 23 24 25 21 O 0.000000 22 O 2.271336 0.000000 23 C 3.408645 1.397099 0.000000 24 O 4.478800 2.270120 1.206300 0.000000 25 H 2.826754 3.316394 3.325350 4.477173 0.000000 26 H 4.478373 3.321617 2.232502 2.834330 2.687977 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.723298 2.072458 -0.243045 2 6 0 -1.303388 1.605515 -0.439591 3 6 0 -0.211245 2.350767 -0.012093 4 6 0 1.117669 1.905213 -0.089776 5 6 0 1.481400 0.682153 -0.632202 6 1 0 0.888087 0.253948 -1.436061 7 6 0 2.881504 0.147869 -0.547503 8 8 0 3.452549 0.546686 0.695297 9 1 0 4.339683 0.160762 0.747986 10 1 0 2.841154 -0.944239 -0.646824 11 1 0 3.472695 0.538633 -1.395458 12 1 0 1.874657 2.446762 0.472461 13 1 0 -0.407710 3.244332 0.580323 14 1 0 -1.150599 0.889182 -1.242927 15 1 0 -3.437988 1.280072 -0.476212 16 1 0 -2.900051 2.398163 0.788368 17 1 0 -2.938826 2.928219 -0.897156 18 6 0 0.317124 -0.673969 0.840750 19 6 0 -0.988991 -0.206918 0.976243 20 6 0 -1.867609 -1.134119 0.227633 21 8 0 -3.065743 -1.175577 0.129206 22 8 0 -1.049039 -2.035784 -0.464020 23 6 0 0.267777 -1.869741 -0.027774 24 8 0 1.142186 -2.622923 -0.378896 25 1 0 -1.385383 0.354101 1.810578 26 1 0 1.138999 -0.524505 1.526375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9054990 0.6126081 0.4002873 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.8407605055 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.000242 -0.000343 -0.004900 Ang= -0.56 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) = -689.099456963 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0091 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 -0.000151275 0.000572991 0.000770684 2 6 0.003884254 -0.003585402 -0.001005503 3 6 -0.002345348 0.000979429 -0.002641559 4 6 -0.001593238 0.000487151 0.002533933 5 6 0.002374612 -0.003028674 0.000336532 6 1 -0.000202471 0.000731850 -0.000543262 7 6 0.000359821 -0.000268708 -0.000495878 8 8 -0.000082156 -0.000048641 0.000118580 9 1 0.000131579 0.000191199 0.000051126 10 1 -0.000232176 0.000498041 0.001424407 11 1 -0.000433272 -0.000100202 -0.000216306 12 1 -0.000026222 0.000337658 -0.000211288 13 1 -0.000013893 0.000319513 0.000063069 14 1 -0.000008339 0.000390536 0.000047975 15 1 0.000027652 0.000877730 0.000168335 16 1 0.000684451 -0.000662464 0.000021235 17 1 -0.000762502 -0.000502102 -0.000022437 18 6 -0.000298622 0.001771661 -0.003268898 19 6 -0.002849961 0.004750582 0.003110196 20 6 0.001428036 -0.003180682 -0.000111986 21 8 -0.000243289 0.000973674 -0.000005354 22 8 -0.000720276 0.000841237 0.000177850 23 6 -0.000480671 -0.000751122 0.001539254 24 8 0.001135539 0.000031745 -0.001791999 25 1 0.000426788 -0.001246343 -0.000197092 26 1 -0.000009021 -0.000380656 0.000148384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004750582 RMS 0.001399235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516982 RMS 0.000494655 Search for a saddle point. Step number 11 out of a maximum of 156 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 --- -0.00383 0.00071 0.01127 0.01238 0.01415 Eigenvalues --- 0.01617 0.01871 0.02148 0.02179 0.02328 Eigenvalues --- 0.02463 0.02981 0.03132 0.03494 0.03630 Eigenvalues --- 0.03974 0.04156 0.04361 0.04663 0.05088 Eigenvalues --- 0.05544 0.05645 0.05781 0.05839 0.06550 Eigenvalues --- 0.07086 0.07536 0.07680 0.07988 0.08692 Eigenvalues --- 0.09657 0.10555 0.13689 0.13996 0.14468 Eigenvalues --- 0.15697 0.15814 0.15993 0.16000 0.16000 Eigenvalues --- 0.16017 0.16346 0.18142 0.19461 0.20425 Eigenvalues --- 0.22476 0.24946 0.30079 0.31674 0.32555 Eigenvalues --- 0.32740 0.33149 0.33381 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35856 0.35868 0.36178 0.41904 0.42529 Eigenvalues --- 0.42596 0.44187 0.45518 0.46421 0.48588 Eigenvalues --- 0.99205 1.03467 Eigenvectors required to have negative eigenvalues: D8 D5 D2 R7 R14 1 -0.28892 -0.28405 -0.27485 0.27180 0.24364 D9 D6 D3 D7 D4 1 -0.22811 -0.22323 -0.21403 -0.19310 -0.18823 RFO step: Lambda0=4.341423050D-05 Lambda=-1.06377923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05310479 RMS(Int)= 0.00342195 Iteration 2 RMS(Cart)= 0.00374012 RMS(Int)= 0.00041560 Iteration 3 RMS(Cart)= 0.00001560 RMS(Int)= 0.00041542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84892 -0.00093 0.00000 -0.00687 -0.00687 2.84205 R2 2.06406 0.00009 0.00000 0.00139 0.00139 2.06546 R3 2.07107 -0.00004 0.00000 -0.00054 -0.00054 2.07054 R4 2.07581 0.00023 0.00000 0.00152 0.00152 2.07733 R5 2.62592 -0.00252 0.00000 -0.00566 -0.00562 2.62031 R6 2.05436 -0.00011 0.00000 0.00000 0.00000 2.05436 R7 4.38658 0.00206 0.00000 0.05004 0.05022 4.43680 R8 2.65274 0.00171 0.00000 0.00266 0.00259 2.65532 R9 2.05973 -0.00001 0.00000 -0.00036 -0.00036 2.05937 R10 2.62012 -0.00171 0.00000 -0.00246 -0.00258 2.61754 R11 2.05487 -0.00005 0.00000 -0.00011 -0.00011 2.05476 R12 2.05413 0.00002 0.00000 0.00049 0.00049 2.05462 R13 2.83643 0.00043 0.00000 0.00513 0.00467 2.84110 R14 4.37674 0.00151 0.00000 0.00783 0.00792 4.38467 R15 2.69225 0.00015 0.00000 0.00219 0.00219 2.69443 R16 2.07370 0.00062 0.00000 0.00024 -0.00011 2.07360 R17 2.08832 -0.00007 0.00000 -0.00097 -0.00097 2.08735 R18 1.83091 0.00009 0.00000 0.00035 0.00035 1.83126 R19 4.54174 0.00017 0.00000 0.04011 0.04002 4.58176 R20 2.63373 -0.00196 0.00000 -0.00288 -0.00286 2.63087 R21 2.79439 -0.00018 0.00000 0.00077 0.00079 2.79519 R22 2.04221 -0.00009 0.00000 -0.00017 -0.00017 2.04204 R23 2.79787 -0.00044 0.00000 -0.00255 -0.00242 2.79545 R24 2.04229 -0.00016 0.00000 -0.00049 -0.00049 2.04180 R25 2.27312 0.00010 0.00000 0.00039 0.00039 2.27351 R26 2.64659 0.00022 0.00000 0.00238 0.00249 2.64908 R27 2.64013 -0.00002 0.00000 -0.00145 -0.00148 2.63865 R28 2.27958 -0.00162 0.00000 -0.00172 -0.00131 2.27827 A1 1.94308 -0.00026 0.00000 -0.00390 -0.00390 1.93918 A2 1.94619 0.00003 0.00000 -0.00043 -0.00043 1.94576 A3 1.92672 -0.00005 0.00000 -0.00181 -0.00182 1.92490 A4 1.88701 0.00014 0.00000 0.00606 0.00606 1.89307 A5 1.88564 0.00013 0.00000 -0.00266 -0.00268 1.88296 A6 1.87259 0.00002 0.00000 0.00305 0.00305 1.87564 A7 2.13415 0.00027 0.00000 0.00419 0.00412 2.13827 A8 2.01839 -0.00005 0.00000 -0.00210 -0.00215 2.01624 A9 1.86490 0.00009 0.00000 0.00409 0.00412 1.86902 A10 2.06039 -0.00002 0.00000 0.00541 0.00533 2.06572 A11 1.69578 -0.00023 0.00000 -0.00899 -0.00903 1.68675 A12 1.48790 -0.00041 0.00000 -0.01448 -0.01442 1.47348 A13 2.16131 0.00021 0.00000 0.00053 0.00050 2.16181 A14 2.05468 -0.00007 0.00000 -0.00101 -0.00104 2.05364 A15 2.04983 -0.00014 0.00000 -0.00106 -0.00104 2.04879 A16 2.15314 0.00028 0.00000 0.00111 0.00088 2.15402 A17 2.06274 -0.00027 0.00000 -0.00329 -0.00329 2.05945 A18 2.04763 -0.00002 0.00000 -0.00102 -0.00093 2.04670 A19 2.08704 -0.00006 0.00000 0.00263 0.00246 2.08950 A20 2.13723 0.00012 0.00000 -0.00406 -0.00354 2.13369 A21 1.70704 -0.00039 0.00000 -0.00427 -0.00422 1.70282 A22 1.99397 0.00010 0.00000 0.00818 0.00777 2.00173 A23 1.53606 -0.00026 0.00000 0.00728 0.00778 1.54384 A24 1.79733 0.00021 0.00000 -0.01886 -0.01989 1.77744 A25 1.90019 -0.00010 0.00000 -0.00445 -0.00401 1.89618 A26 1.89109 0.00033 0.00000 -0.00042 -0.00288 1.88821 A27 1.90694 -0.00018 0.00000 0.00277 0.00356 1.91051 A28 1.95227 -0.00020 0.00000 -0.00073 0.00038 1.95265 A29 1.93472 0.00025 0.00000 -0.00041 -0.00074 1.93398 A30 1.87773 -0.00011 0.00000 0.00343 0.00381 1.88154 A31 1.87858 0.00038 0.00000 0.00582 0.00582 1.88439 A32 2.36176 -0.00105 0.00000 -0.02337 -0.02607 2.33569 A33 1.91422 0.00025 0.00000 0.00496 0.00481 1.91902 A34 1.68779 -0.00039 0.00000 0.01106 0.01141 1.69920 A35 1.51096 -0.00006 0.00000 -0.01158 -0.01168 1.49928 A36 1.87215 0.00028 0.00000 -0.00089 -0.00083 1.87132 A37 2.22016 -0.00002 0.00000 0.00516 0.00533 2.22549 A38 2.10580 -0.00020 0.00000 -0.00574 -0.00601 2.09980 A39 1.90634 0.00006 0.00000 -0.00873 -0.00876 1.89758 A40 1.67116 -0.00034 0.00000 -0.00692 -0.00667 1.66449 A41 1.58668 -0.00037 0.00000 -0.00737 -0.00743 1.57925 A42 1.87247 0.00026 0.00000 0.00168 0.00144 1.87391 A43 2.20525 -0.00000 0.00000 0.00278 0.00276 2.20802 A44 2.09183 0.00008 0.00000 0.00751 0.00741 2.09924 A45 2.28372 0.00004 0.00000 0.00092 0.00087 2.28459 A46 1.88183 0.00011 0.00000 0.00190 0.00196 1.88378 A47 2.11714 -0.00012 0.00000 -0.00254 -0.00259 2.11456 A48 1.89670 -0.00057 0.00000 -0.00192 -0.00207 1.89463 A49 1.88700 0.00002 0.00000 0.00190 0.00194 1.88893 A50 2.28058 -0.00010 0.00000 -0.00332 -0.00395 2.27663 A51 2.11545 0.00008 0.00000 0.00141 0.00201 2.11746 A52 1.67977 0.00106 0.00000 0.00308 0.00211 1.68188 D1 -2.96115 0.00076 0.00000 0.15992 0.15994 -2.80120 D2 0.58253 0.00023 0.00000 0.13830 0.13833 0.72086 D3 -1.03772 0.00068 0.00000 0.15370 0.15366 -0.88406 D4 -0.85201 0.00078 0.00000 0.16467 0.16469 -0.68732 D5 2.69167 0.00025 0.00000 0.14305 0.14307 2.83474 D6 1.07141 0.00070 0.00000 0.15845 0.15841 1.22982 D7 1.22783 0.00080 0.00000 0.16702 0.16704 1.39487 D8 -1.51167 0.00027 0.00000 0.14540 0.14542 -1.36625 D9 -3.13193 0.00072 0.00000 0.16080 0.16075 -2.97118 D10 3.05741 -0.00003 0.00000 0.00205 0.00197 3.05938 D11 0.12039 -0.00000 0.00000 0.01114 0.01117 0.13156 D12 -0.49543 0.00051 0.00000 0.02252 0.02254 -0.47289 D13 2.85073 0.00054 0.00000 0.03161 0.03173 2.88247 D14 1.04775 -0.00008 0.00000 0.00187 0.00184 1.04959 D15 -1.88927 -0.00006 0.00000 0.01097 0.01104 -1.87824 D16 -3.13429 0.00005 0.00000 -0.01099 -0.01108 3.13782 D17 1.21906 -0.00010 0.00000 -0.00790 -0.00791 1.21115 D18 -0.87760 -0.00010 0.00000 -0.01401 -0.01401 -0.89161 D19 -0.91947 0.00028 0.00000 -0.00901 -0.00919 -0.92866 D20 -2.84931 0.00012 0.00000 -0.00591 -0.00603 -2.85533 D21 1.33722 0.00012 0.00000 -0.01203 -0.01212 1.32510 D22 1.13514 0.00022 0.00000 -0.00472 -0.00476 1.13038 D23 -0.79469 0.00007 0.00000 -0.00163 -0.00159 -0.79629 D24 -2.89135 0.00006 0.00000 -0.00774 -0.00769 -2.89904 D25 0.02707 -0.00006 0.00000 0.00555 0.00576 0.03282 D26 -2.89675 -0.00001 0.00000 0.02317 0.02341 -2.87334 D27 2.96462 -0.00007 0.00000 -0.00352 -0.00342 2.96120 D28 0.04080 -0.00002 0.00000 0.01411 0.01423 0.05503 D29 0.54199 -0.00049 0.00000 -0.00632 -0.00603 0.53596 D30 -3.00094 0.00001 0.00000 0.01550 0.01604 -2.98490 D31 -1.06632 0.00004 0.00000 -0.01274 -0.01303 -1.07935 D32 -2.81563 -0.00057 0.00000 -0.02407 -0.02384 -2.83947 D33 -0.07537 -0.00007 0.00000 -0.00225 -0.00177 -0.07714 D34 1.85924 -0.00004 0.00000 -0.03048 -0.03084 1.82840 D35 0.60520 -0.00026 0.00000 0.06251 0.06263 0.66783 D36 2.73215 -0.00036 0.00000 0.05868 0.05895 2.79109 D37 -1.51000 -0.00040 0.00000 0.06406 0.06384 -1.44616 D38 -2.91821 0.00019 0.00000 0.08228 0.08272 -2.83549 D39 -0.79126 0.00009 0.00000 0.07845 0.07903 -0.71223 D40 1.24977 0.00005 0.00000 0.08382 0.08393 1.33370 D41 -1.28265 0.00002 0.00000 0.08382 0.08408 -1.19857 D42 0.84430 -0.00008 0.00000 0.07999 0.08039 0.92469 D43 2.88533 -0.00012 0.00000 0.08536 0.08529 2.97062 D44 0.83631 -0.00008 0.00000 -0.00236 -0.00234 0.83397 D45 2.77475 0.00012 0.00000 0.00271 0.00301 2.77776 D46 -1.40566 -0.00009 0.00000 -0.00424 -0.00431 -1.40998 D47 -1.25091 0.00003 0.00000 -0.00586 -0.00572 -1.25663 D48 0.68753 0.00023 0.00000 -0.00078 -0.00037 0.68716 D49 2.79030 0.00003 0.00000 -0.00773 -0.00769 2.78261 D50 3.03501 -0.00003 0.00000 -0.01474 -0.01413 3.02088 D51 -1.30974 0.00018 0.00000 -0.00967 -0.00878 -1.31852 D52 0.79303 -0.00003 0.00000 -0.01662 -0.01610 0.77693 D53 3.09912 0.00008 0.00000 -0.02040 -0.02144 3.07768 D54 1.00976 -0.00014 0.00000 -0.01649 -0.01547 0.99429 D55 -1.08594 -0.00005 0.00000 -0.02007 -0.02006 -1.10600 D56 -0.34378 0.00015 0.00000 -0.14586 -0.14518 -0.48895 D57 1.75092 0.00012 0.00000 -0.15211 -0.15179 1.59912 D58 -2.40352 0.00024 0.00000 -0.15077 -0.14992 -2.55344 D59 -0.04085 -0.00001 0.00000 0.12585 0.12540 0.08455 D60 0.05268 -0.00026 0.00000 0.00663 0.00676 0.05944 D61 1.84493 -0.00050 0.00000 -0.00395 -0.00362 1.84131 D62 -1.79935 0.00021 0.00000 0.02268 0.02290 -1.77645 D63 -1.76147 -0.00004 0.00000 -0.00759 -0.00786 -1.76932 D64 0.03078 -0.00028 0.00000 -0.01817 -0.01824 0.01254 D65 2.66969 0.00043 0.00000 0.00846 0.00829 2.67797 D66 1.81642 -0.00014 0.00000 -0.00225 -0.00231 1.81410 D67 -2.67452 -0.00039 0.00000 -0.01283 -0.01269 -2.68722 D68 -0.03561 0.00032 0.00000 0.01380 0.01383 -0.02178 D69 -1.90376 -0.00021 0.00000 -0.00093 -0.00095 -1.90471 D70 1.21844 -0.00002 0.00000 -0.00088 -0.00083 1.21761 D71 0.06936 -0.00002 0.00000 0.00847 0.00848 0.07784 D72 -3.09163 0.00016 0.00000 0.00852 0.00861 -3.08303 D73 2.80897 0.00012 0.00000 0.00672 0.00669 2.81566 D74 -0.35202 0.00030 0.00000 0.00677 0.00681 -0.34520 D75 -1.26939 -0.00033 0.00000 0.00085 0.00087 -1.26852 D76 1.83784 0.00049 0.00000 0.01044 0.01059 1.84843 D77 3.05543 -0.00032 0.00000 0.01244 0.01243 3.06787 D78 -0.12052 0.00050 0.00000 0.02203 0.02216 -0.09836 D79 0.37768 -0.00095 0.00000 -0.01066 -0.01067 0.36701 D80 -2.79827 -0.00012 0.00000 -0.00107 -0.00095 -2.79922 D81 0.16520 -0.00059 0.00000 -0.01703 -0.01712 0.14808 D82 -3.00681 0.00014 0.00000 -0.00847 -0.00846 -3.01527 D83 -0.14661 0.00042 0.00000 0.00587 0.00592 -0.14069 D84 3.01219 0.00026 0.00000 0.00588 0.00589 3.01808 D85 -0.66400 -0.00037 0.00000 -0.01710 -0.01773 -0.68173 D86 2.45603 -0.00016 0.00000 -0.01705 -0.01760 2.43843 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.302668 0.001800 NO RMS Displacement 0.053418 0.001200 NO Predicted change in Energy=-7.006226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027565 -0.018192 -0.001919 2 6 0 -0.006593 -0.050720 1.501531 3 6 0 1.172779 -0.087013 2.229847 4 6 0 1.229191 -0.022151 3.632352 5 6 0 0.105030 0.047450 4.438600 6 1 0 -0.819643 -0.424914 4.116127 7 6 0 0.192336 0.313702 5.915703 8 8 0 1.222506 1.272207 6.145964 9 1 0 1.231376 1.479986 7.092444 10 1 0 -0.785981 0.674916 6.257009 11 1 0 0.408324 -0.629946 6.447656 12 1 0 2.188402 0.197253 4.095020 13 1 0 2.108287 0.034884 1.684349 14 1 0 -0.917111 -0.409314 1.975027 15 1 0 -0.987996 0.347193 -0.374340 16 1 0 0.766058 0.623519 -0.400522 17 1 0 0.129712 -1.027830 -0.407260 18 6 0 -0.719692 2.063565 3.639384 19 6 0 -0.721546 2.057653 2.247199 20 6 0 -2.124372 1.891324 1.808213 21 8 0 -2.611418 1.897146 0.708133 22 8 0 -2.910232 1.671938 2.948138 23 6 0 -2.120170 1.883270 4.079878 24 8 0 -2.597494 1.879879 5.186965 25 1 0 -0.002197 2.540178 1.601342 26 1 0 0.002313 2.529722 4.294445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503948 0.000000 3 C 2.535023 1.386608 0.000000 4 C 3.845436 2.463408 1.405137 0.000000 5 C 4.442983 2.940828 2.456982 1.385142 0.000000 6 H 4.213207 2.763545 2.764412 2.143356 1.087260 7 C 5.931000 4.433654 3.835020 2.530130 1.503445 8 O 6.405019 4.983129 4.145591 2.827304 2.379890 9 H 7.359311 5.927389 5.109185 3.772089 3.219271 10 H 6.342695 4.873250 4.542611 3.381663 2.119959 11 H 6.493170 4.997181 4.320774 2.994858 2.141766 12 H 4.662814 3.406711 2.142701 1.087330 2.116821 13 H 2.721797 2.124493 1.089771 2.137938 3.405744 14 H 2.202858 1.087120 2.129895 2.739203 2.706029 15 H 1.092993 2.154154 3.411638 4.594118 4.944587 16 H 1.095680 2.160878 2.754835 4.110408 4.917917 17 H 1.099275 2.148676 2.987886 4.305660 4.963788 18 C 4.251099 3.090166 3.192684 2.854542 2.320266 19 C 3.138356 2.347853 2.861531 3.170112 3.086483 20 C 3.364437 2.889737 3.868178 4.270276 3.910120 21 O 3.293781 3.347951 4.535709 5.194713 4.971604 22 O 4.457482 3.673056 4.503425 4.524700 3.735270 23 C 4.965443 3.854270 4.260064 3.879321 2.906963 24 O 6.093581 4.901265 5.179592 4.547313 3.349848 25 H 3.019328 2.592823 2.945797 3.493830 3.778256 26 H 4.995148 3.802516 3.532684 2.907861 2.488575 6 7 8 9 10 6 H 0.000000 7 C 2.192744 0.000000 8 O 3.342278 1.425833 0.000000 9 H 4.085803 1.955644 0.969060 0.000000 10 H 2.407101 1.097301 2.098358 2.327191 0.000000 11 H 2.643098 1.104580 2.090956 2.354778 1.779150 12 H 3.071786 2.704206 2.508955 3.397919 3.708007 13 H 3.833762 4.653275 4.713977 5.666108 5.449371 14 H 2.143374 4.157229 4.980179 5.862884 4.419063 15 H 4.559472 6.399918 6.946678 7.871576 6.642515 16 H 4.900385 6.349791 6.594362 7.556097 6.836241 17 H 4.661096 6.464015 7.030584 7.984258 6.939043 18 C 2.535705 3.012548 3.268229 4.008848 2.963900 19 C 3.108963 4.163468 4.426808 5.255854 4.242015 20 C 3.520475 4.972676 5.513708 6.273225 4.802367 21 O 4.496315 6.122673 6.682778 7.463279 5.967923 22 O 3.183010 4.503019 5.240744 5.862170 4.056492 23 C 2.649604 3.343873 3.976882 4.524496 2.824904 24 O 3.101535 3.281329 3.985140 4.295465 2.424564 25 H 3.972924 4.858884 4.874550 5.726947 5.076294 26 H 3.072016 2.752333 2.549184 3.231307 2.813072 11 12 13 14 15 11 H 0.000000 12 H 3.063957 0.000000 13 H 5.101075 2.417460 0.000000 14 H 4.670104 3.808741 3.071618 0.000000 15 H 7.031653 5.485177 3.731315 2.469181 0.000000 16 H 6.971133 4.734412 2.548481 3.089180 1.775880 17 H 6.872104 5.099957 3.069031 2.674639 1.772299 18 C 4.051397 3.485361 3.991889 2.987338 4.373546 19 C 5.113085 3.917056 3.523685 2.489628 3.141519 20 C 5.856261 5.167145 4.623540 2.603506 2.905036 21 O 6.960400 6.115465 5.166879 3.129769 2.491907 22 O 5.343979 5.430111 5.427950 3.041560 4.060640 23 C 4.279710 4.626735 5.199513 3.336718 4.845762 24 O 4.113819 5.189256 6.149529 4.287264 5.988967 25 H 5.805599 4.062813 3.276817 3.110661 3.111961 26 H 3.845084 3.202994 4.179946 3.855253 5.248019 16 17 18 19 20 16 H 0.000000 17 H 1.769727 0.000000 18 C 4.538945 5.162706 0.000000 19 C 3.358591 4.158245 1.392198 0.000000 20 C 3.852328 4.302404 2.314299 1.479289 0.000000 21 O 3.776055 4.160935 3.492643 2.442561 1.203089 22 O 5.082107 5.271499 2.330162 2.330329 1.401832 23 C 5.476428 5.802661 1.479148 2.311983 2.271683 24 O 6.641682 6.869336 2.440264 3.491849 3.411736 25 H 2.875979 4.096652 2.212595 1.080475 2.228775 26 H 5.124415 5.897324 1.080601 2.222169 3.333420 21 22 23 24 25 21 O 0.000000 22 O 2.271042 0.000000 23 C 3.407372 1.396314 0.000000 24 O 4.478887 2.270108 1.205609 0.000000 25 H 2.831845 3.320296 3.325730 4.475294 0.000000 26 H 4.482564 3.321333 2.229097 2.824515 2.693127 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.764898 2.028157 -0.240442 2 6 0 -1.337944 1.596831 -0.439487 3 6 0 -0.262205 2.357430 -0.007104 4 6 0 1.076657 1.939551 -0.092178 5 6 0 1.465438 0.734482 -0.653672 6 1 0 0.879537 0.302105 -1.461078 7 6 0 2.875574 0.222140 -0.556884 8 8 0 3.386754 0.535933 0.736650 9 1 0 4.273176 0.151138 0.809209 10 1 0 2.860112 -0.859828 -0.739020 11 1 0 3.491677 0.688714 -1.346075 12 1 0 1.817784 2.478570 0.493037 13 1 0 -0.475632 3.235115 0.602584 14 1 0 -1.173389 0.875646 -1.236134 15 1 0 -3.448123 1.179219 -0.324936 16 1 0 -2.910132 2.494204 0.740487 17 1 0 -3.049409 2.767635 -1.002433 18 6 0 0.348234 -0.664659 0.822097 19 6 0 -0.965699 -0.233519 0.983071 20 6 0 -1.832437 -1.169471 0.234035 21 8 0 -3.030452 -1.232393 0.143339 22 8 0 -1.004573 -2.060994 -0.462356 23 6 0 0.312742 -1.863500 -0.043582 24 8 0 1.200914 -2.595453 -0.402592 25 1 0 -1.361285 0.324409 1.819524 26 1 0 1.181754 -0.498328 1.489388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8993677 0.6181147 0.4024875 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.2546241738 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999954 -0.002355 0.000013 -0.009275 Ang= -1.10 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) = -689.100301879 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0091 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 0.000075908 0.000552069 0.000293454 2 6 0.004163803 -0.004794696 -0.001155724 3 6 -0.002255761 0.001361934 -0.003004866 4 6 -0.002501982 0.001249927 0.003300178 5 6 0.003651984 -0.003085050 0.001223615 6 1 0.000014100 0.000739157 -0.000272161 7 6 -0.000549186 -0.000285700 -0.001205189 8 8 0.000310515 -0.000304203 -0.000033676 9 1 -0.000262445 -0.000273756 0.000054418 10 1 0.000218200 0.000722371 0.001686094 11 1 -0.000447739 -0.000105604 -0.000014366 12 1 0.000283797 -0.000189357 -0.000055298 13 1 0.000054389 -0.000040092 -0.000023865 14 1 0.000064978 0.000296806 0.000093481 15 1 -0.000004108 0.000583777 -0.000132334 16 1 0.000518246 -0.000657789 -0.000071834 17 1 -0.000964190 -0.000078675 -0.000075029 18 6 -0.000865484 0.003648313 -0.004766430 19 6 -0.003101023 0.004921668 0.005014099 20 6 0.000684127 -0.001790805 0.000190634 21 8 -0.000122106 0.000694085 -0.000380336 22 8 0.000107435 0.000547766 -0.000210664 23 6 -0.000004465 -0.001859897 0.001135771 24 8 0.000372549 0.000060101 -0.000926143 25 1 0.000284325 -0.001515137 -0.000530083 26 1 0.000274132 -0.000397212 -0.000133744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014099 RMS 0.001675121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161794 RMS 0.000591099 Search for a saddle point. Step number 12 out of a maximum of 156 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 --- -0.00376 0.00061 0.01122 0.01233 0.01408 Eigenvalues --- 0.01616 0.01857 0.02148 0.02184 0.02327 Eigenvalues --- 0.02452 0.02981 0.03121 0.03497 0.03627 Eigenvalues --- 0.03949 0.04149 0.04350 0.04654 0.05081 Eigenvalues --- 0.05528 0.05645 0.05780 0.05833 0.06538 Eigenvalues --- 0.07081 0.07512 0.07673 0.07977 0.08683 Eigenvalues --- 0.09619 0.10503 0.13513 0.13786 0.14391 Eigenvalues --- 0.15519 0.15728 0.15826 0.15999 0.16000 Eigenvalues --- 0.16016 0.16314 0.18014 0.19345 0.20416 Eigenvalues --- 0.22428 0.24961 0.29974 0.31673 0.32505 Eigenvalues --- 0.32701 0.33107 0.33381 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35856 0.35868 0.36164 0.41898 0.42518 Eigenvalues --- 0.42593 0.44180 0.45505 0.46399 0.48588 Eigenvalues --- 0.99125 1.03467 Eigenvectors required to have negative eigenvalues: R7 D58 D57 D56 R14 1 -0.29203 0.26250 0.26228 0.25062 -0.24332 D8 D5 D2 D38 D40 1 0.22214 0.21856 0.21180 -0.20387 -0.19960 RFO step: Lambda0=2.717233846D-04 Lambda=-1.47288304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05163162 RMS(Int)= 0.00781854 Iteration 2 RMS(Cart)= 0.00859269 RMS(Int)= 0.00016828 Iteration 3 RMS(Cart)= 0.00014649 RMS(Int)= 0.00008825 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84205 0.00000 0.00000 -0.00564 -0.00564 2.83641 R2 2.06546 0.00024 0.00000 0.00301 0.00301 2.06847 R3 2.07054 0.00002 0.00000 -0.00057 -0.00057 2.06996 R4 2.07733 -0.00004 0.00000 0.00100 0.00100 2.07833 R5 2.62031 -0.00224 0.00000 -0.00057 -0.00057 2.61974 R6 2.05436 -0.00011 0.00000 0.00037 0.00037 2.05473 R7 4.43680 0.00316 0.00000 0.03770 0.03773 4.47453 R8 2.65532 0.00265 0.00000 0.00133 0.00133 2.65666 R9 2.05937 0.00005 0.00000 -0.00013 -0.00013 2.05924 R10 2.61754 -0.00207 0.00000 -0.00060 -0.00060 2.61694 R11 2.05476 0.00019 0.00000 0.00120 0.00120 2.05595 R12 2.05462 -0.00025 0.00000 -0.00111 -0.00111 2.05352 R13 2.84110 -0.00016 0.00000 -0.00053 -0.00056 2.84054 R14 4.38467 0.00246 0.00000 -0.00331 -0.00330 4.38136 R15 2.69443 -0.00035 0.00000 -0.00188 -0.00188 2.69256 R16 2.07360 0.00044 0.00000 0.00153 0.00155 2.07515 R17 2.08735 -0.00000 0.00000 -0.00080 -0.00080 2.08655 R18 1.83126 -0.00001 0.00000 0.00003 0.00003 1.83129 R19 4.58176 0.00024 0.00000 0.02198 0.02200 4.60376 R20 2.63087 -0.00267 0.00000 -0.00136 -0.00137 2.62951 R21 2.79519 -0.00005 0.00000 0.00104 0.00095 2.79614 R22 2.04204 -0.00007 0.00000 -0.00024 -0.00024 2.04180 R23 2.79545 -0.00042 0.00000 -0.00373 -0.00370 2.79175 R24 2.04180 -0.00017 0.00000 -0.00053 -0.00053 2.04127 R25 2.27351 0.00040 0.00000 0.00110 0.00110 2.27461 R26 2.64908 -0.00025 0.00000 0.00011 0.00012 2.64920 R27 2.63865 -0.00004 0.00000 0.00028 0.00027 2.63892 R28 2.27827 -0.00054 0.00000 -0.00256 -0.00256 2.27571 A1 1.93918 0.00003 0.00000 -0.00406 -0.00408 1.93510 A2 1.94576 0.00009 0.00000 0.00113 0.00113 1.94689 A3 1.92490 0.00009 0.00000 -0.00257 -0.00259 1.92231 A4 1.89307 0.00002 0.00000 0.00950 0.00950 1.90257 A5 1.88296 -0.00020 0.00000 -0.00874 -0.00878 1.87418 A6 1.87564 -0.00004 0.00000 0.00486 0.00486 1.88050 A7 2.13827 0.00053 0.00000 0.00554 0.00555 2.14381 A8 2.01624 -0.00009 0.00000 -0.00556 -0.00556 2.01068 A9 1.86902 0.00018 0.00000 0.00297 0.00299 1.87201 A10 2.06572 -0.00024 0.00000 0.00225 0.00224 2.06796 A11 1.68675 -0.00046 0.00000 -0.00405 -0.00409 1.68265 A12 1.47348 -0.00036 0.00000 -0.00570 -0.00567 1.46781 A13 2.16181 0.00023 0.00000 0.00110 0.00111 2.16292 A14 2.05364 -0.00007 0.00000 -0.00059 -0.00062 2.05302 A15 2.04879 -0.00013 0.00000 0.00089 0.00088 2.04967 A16 2.15402 0.00054 0.00000 0.00009 0.00009 2.15411 A17 2.05945 -0.00039 0.00000 -0.00167 -0.00171 2.05775 A18 2.04670 -0.00010 0.00000 0.00365 0.00365 2.05035 A19 2.08950 -0.00004 0.00000 -0.00518 -0.00522 2.08428 A20 2.13369 0.00039 0.00000 0.00451 0.00462 2.13831 A21 1.70282 -0.00057 0.00000 0.00100 0.00094 1.70376 A22 2.00173 -0.00024 0.00000 -0.00375 -0.00387 1.99786 A23 1.54384 -0.00039 0.00000 0.00187 0.00203 1.54588 A24 1.77744 0.00062 0.00000 0.00841 0.00823 1.78567 A25 1.89618 0.00000 0.00000 -0.00256 -0.00260 1.89357 A26 1.88821 0.00039 0.00000 0.01112 0.01076 1.89897 A27 1.91051 -0.00003 0.00000 -0.00220 -0.00204 1.90846 A28 1.95265 -0.00004 0.00000 0.00439 0.00463 1.95728 A29 1.93398 -0.00005 0.00000 -0.00510 -0.00515 1.92883 A30 1.88154 -0.00025 0.00000 -0.00535 -0.00538 1.87616 A31 1.88439 -0.00070 0.00000 -0.00848 -0.00848 1.87591 A32 2.33569 -0.00089 0.00000 -0.02815 -0.02827 2.30742 A33 1.91902 0.00046 0.00000 0.00369 0.00371 1.92273 A34 1.69920 -0.00084 0.00000 0.00133 0.00143 1.70062 A35 1.49928 -0.00010 0.00000 0.00735 0.00729 1.50657 A36 1.87132 0.00036 0.00000 -0.00176 -0.00177 1.86955 A37 2.22549 -0.00014 0.00000 -0.00196 -0.00197 2.22352 A38 2.09980 -0.00005 0.00000 -0.00205 -0.00215 2.09765 A39 1.89758 0.00021 0.00000 -0.00496 -0.00500 1.89258 A40 1.66449 -0.00037 0.00000 0.01023 0.01032 1.67481 A41 1.57925 -0.00046 0.00000 -0.01262 -0.01262 1.56663 A42 1.87391 0.00043 0.00000 0.00166 0.00164 1.87554 A43 2.20802 0.00003 0.00000 0.00411 0.00407 2.21208 A44 2.09924 -0.00018 0.00000 -0.00142 -0.00141 2.09782 A45 2.28459 -0.00010 0.00000 -0.00011 -0.00014 2.28445 A46 1.88378 -0.00013 0.00000 -0.00002 -0.00003 1.88375 A47 2.11456 0.00024 0.00000 -0.00018 -0.00021 2.11434 A48 1.89463 -0.00030 0.00000 -0.00180 -0.00187 1.89277 A49 1.88893 -0.00030 0.00000 -0.00008 -0.00004 1.88889 A50 2.27663 0.00016 0.00000 -0.00028 -0.00052 2.27611 A51 2.11746 0.00015 0.00000 0.00026 0.00045 2.11791 A52 1.68188 0.00090 0.00000 0.00985 0.00957 1.69145 D1 -2.80120 0.00064 0.00000 0.21856 0.21858 -2.58262 D2 0.72086 0.00011 0.00000 0.21176 0.21179 0.93265 D3 -0.88406 0.00048 0.00000 0.21869 0.21868 -0.66539 D4 -0.68732 0.00075 0.00000 0.22865 0.22866 -0.45867 D5 2.83474 0.00023 0.00000 0.22186 0.22187 3.05661 D6 1.22982 0.00059 0.00000 0.22878 0.22876 1.45857 D7 1.39487 0.00081 0.00000 0.23378 0.23377 1.62864 D8 -1.36625 0.00029 0.00000 0.22698 0.22698 -1.13927 D9 -2.97118 0.00065 0.00000 0.23391 0.23387 -2.73730 D10 3.05938 -0.00007 0.00000 0.00297 0.00295 3.06233 D11 0.13156 -0.00025 0.00000 -0.00490 -0.00489 0.12667 D12 -0.47289 0.00050 0.00000 0.00837 0.00839 -0.46451 D13 2.88247 0.00033 0.00000 0.00050 0.00055 2.88301 D14 1.04959 -0.00018 0.00000 -0.00008 -0.00007 1.04952 D15 -1.87824 -0.00035 0.00000 -0.00795 -0.00791 -1.88615 D16 3.13782 0.00006 0.00000 0.00198 0.00194 3.13975 D17 1.21115 -0.00031 0.00000 -0.00274 -0.00276 1.20839 D18 -0.89161 -0.00005 0.00000 -0.00054 -0.00050 -0.89210 D19 -0.92866 0.00050 0.00000 0.00736 0.00729 -0.92137 D20 -2.85533 0.00013 0.00000 0.00264 0.00260 -2.85273 D21 1.32510 0.00039 0.00000 0.00484 0.00486 1.32996 D22 1.13038 0.00025 0.00000 0.00936 0.00933 1.13972 D23 -0.79629 -0.00012 0.00000 0.00464 0.00464 -0.79165 D24 -2.89904 0.00014 0.00000 0.00684 0.00690 -2.89214 D25 0.03282 -0.00015 0.00000 -0.00460 -0.00453 0.02829 D26 -2.87334 -0.00037 0.00000 -0.01554 -0.01545 -2.88879 D27 2.96120 0.00003 0.00000 0.00308 0.00313 2.96432 D28 0.05503 -0.00020 0.00000 -0.00785 -0.00780 0.04724 D29 0.53596 -0.00059 0.00000 -0.00251 -0.00245 0.53351 D30 -2.98490 -0.00029 0.00000 -0.01719 -0.01708 -3.00198 D31 -1.07935 0.00020 0.00000 -0.00445 -0.00452 -1.08387 D32 -2.83947 -0.00040 0.00000 0.00769 0.00776 -2.83171 D33 -0.07714 -0.00011 0.00000 -0.00699 -0.00687 -0.08401 D34 1.82840 0.00039 0.00000 0.00575 0.00570 1.83410 D35 0.66783 -0.00039 0.00000 0.02033 0.02037 0.68821 D36 2.79109 -0.00020 0.00000 0.03079 0.03094 2.82203 D37 -1.44616 -0.00030 0.00000 0.02947 0.02947 -1.41670 D38 -2.83549 -0.00007 0.00000 0.00593 0.00602 -2.82947 D39 -0.71223 0.00011 0.00000 0.01639 0.01658 -0.69565 D40 1.33370 0.00001 0.00000 0.01508 0.01512 1.34881 D41 -1.19857 -0.00028 0.00000 0.01113 0.01125 -1.18732 D42 0.92469 -0.00009 0.00000 0.02159 0.02181 0.94651 D43 2.97062 -0.00020 0.00000 0.02027 0.02035 2.99097 D44 0.83397 -0.00011 0.00000 0.00837 0.00841 0.84238 D45 2.77776 0.00004 0.00000 0.00805 0.00814 2.78590 D46 -1.40998 -0.00001 0.00000 0.00677 0.00677 -1.40320 D47 -1.25663 0.00001 0.00000 0.01330 0.01336 -1.24327 D48 0.68716 0.00016 0.00000 0.01298 0.01308 0.70024 D49 2.78261 0.00011 0.00000 0.01170 0.01172 2.79433 D50 3.02088 0.00030 0.00000 0.01616 0.01629 3.03717 D51 -1.31852 0.00045 0.00000 0.01584 0.01602 -1.30250 D52 0.77693 0.00040 0.00000 0.01456 0.01466 0.79159 D53 3.07768 0.00020 0.00000 -0.00743 -0.00759 3.07010 D54 0.99429 -0.00026 0.00000 -0.02224 -0.02211 0.97218 D55 -1.10600 0.00013 0.00000 -0.01490 -0.01486 -1.12086 D56 -0.48895 0.00041 0.00000 -0.04248 -0.04228 -0.53123 D57 1.59912 0.00065 0.00000 -0.03577 -0.03558 1.56354 D58 -2.55344 0.00038 0.00000 -0.04297 -0.04273 -2.59617 D59 0.08455 -0.00016 0.00000 0.05330 0.05313 0.13768 D60 0.05944 -0.00033 0.00000 -0.00872 -0.00868 0.05076 D61 1.84131 -0.00049 0.00000 0.00154 0.00164 1.84295 D62 -1.77645 0.00010 0.00000 0.01044 0.01055 -1.76590 D63 -1.76932 0.00028 0.00000 -0.01097 -0.01104 -1.78037 D64 0.01254 0.00012 0.00000 -0.00071 -0.00072 0.01182 D65 2.67797 0.00071 0.00000 0.00820 0.00819 2.68616 D66 1.81410 -0.00014 0.00000 0.00341 0.00338 1.81748 D67 -2.68722 -0.00030 0.00000 0.01367 0.01370 -2.67351 D68 -0.02178 0.00029 0.00000 0.02258 0.02261 0.00083 D69 -1.90471 -0.00054 0.00000 0.00393 0.00387 -1.90084 D70 1.21761 -0.00016 0.00000 -0.00179 -0.00182 1.21578 D71 0.07784 -0.00028 0.00000 0.00796 0.00796 0.08580 D72 -3.08303 0.00010 0.00000 0.00225 0.00226 -3.08076 D73 2.81566 0.00007 0.00000 -0.00516 -0.00517 2.81049 D74 -0.34520 0.00045 0.00000 -0.01087 -0.01087 -0.35608 D75 -1.26852 -0.00007 0.00000 0.00666 0.00665 -1.26187 D76 1.84843 0.00025 0.00000 -0.00786 -0.00783 1.84061 D77 3.06787 -0.00025 0.00000 0.00779 0.00776 3.07563 D78 -0.09836 0.00007 0.00000 -0.00674 -0.00672 -0.10508 D79 0.36701 -0.00085 0.00000 -0.00219 -0.00216 0.36485 D80 -2.79922 -0.00053 0.00000 -0.01671 -0.01664 -2.81585 D81 0.14808 -0.00029 0.00000 0.01167 0.01163 0.15971 D82 -3.01527 -0.00002 0.00000 -0.00116 -0.00116 -3.01643 D83 -0.14069 0.00037 0.00000 -0.01213 -0.01210 -0.15279 D84 3.01808 0.00003 0.00000 -0.00703 -0.00701 3.01107 D85 -0.68173 -0.00070 0.00000 -0.01866 -0.01895 -0.70069 D86 2.43843 -0.00028 0.00000 -0.02501 -0.02530 2.41314 Item Value Threshold Converged? Maximum Force 0.003162 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.404866 0.001800 NO RMS Displacement 0.057852 0.001200 NO Predicted change in Energy=-8.936925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015721 -0.027278 -0.005104 2 6 0 0.010647 -0.052498 1.495415 3 6 0 1.188537 -0.067580 2.226299 4 6 0 1.242233 0.001140 3.629433 5 6 0 0.116519 0.058936 4.433903 6 1 0 -0.799531 -0.424785 4.105682 7 6 0 0.193268 0.307749 5.914328 8 8 0 1.200415 1.286081 6.156587 9 1 0 1.192728 1.483016 7.105412 10 1 0 -0.793474 0.632588 6.270262 11 1 0 0.438514 -0.636359 6.431696 12 1 0 2.201648 0.223155 4.091923 13 1 0 2.123224 0.061298 1.681136 14 1 0 -0.897848 -0.417433 1.968397 15 1 0 -0.888225 0.523399 -0.370632 16 1 0 0.891666 0.428577 -0.415831 17 1 0 -0.084534 -1.051466 -0.399907 18 6 0 -0.727095 2.066621 3.638266 19 6 0 -0.739591 2.063877 2.246850 20 6 0 -2.142245 1.891055 1.816491 21 8 0 -2.635045 1.889947 0.718324 22 8 0 -2.918609 1.655646 2.959800 23 6 0 -2.124531 1.878363 4.086709 24 8 0 -2.594495 1.872026 5.195457 25 1 0 -0.025974 2.543873 1.593266 26 1 0 -0.008180 2.545757 4.287124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500963 0.000000 3 C 2.535946 1.386306 0.000000 4 C 3.846183 2.464491 1.405842 0.000000 5 C 4.441813 2.942505 2.457386 1.384826 0.000000 6 H 4.203681 2.758347 2.759002 2.139398 1.086675 7 C 5.932588 4.437333 3.838358 2.532800 1.503149 8 O 6.416412 4.993383 4.156886 2.835371 2.376627 9 H 7.368907 5.935250 5.119582 3.779000 3.212973 10 H 6.357715 4.890309 4.557657 3.393642 2.128234 11 H 6.481490 4.989072 4.309456 2.984132 2.139695 12 H 4.665305 3.408566 2.142772 1.087964 2.119359 13 H 2.725131 2.123775 1.089702 2.139071 3.406551 14 H 2.196606 1.087315 2.131177 2.741202 2.708244 15 H 1.094587 2.149828 3.377314 4.562032 4.930395 16 H 1.095377 2.158816 2.704654 4.082862 4.925180 17 H 1.099803 2.144584 3.079887 4.370798 4.963782 18 C 4.261997 3.102700 3.196578 2.853865 2.318517 19 C 3.157248 2.367817 2.874232 3.177114 3.088027 20 C 3.394159 2.918122 3.885653 4.279396 3.912737 21 O 3.325652 3.372929 4.552546 5.203406 4.972849 22 O 4.477683 3.693606 4.513998 4.527517 3.732889 23 C 4.982116 3.873244 4.268986 3.881774 2.907433 24 O 6.107640 4.917405 5.185490 4.546771 3.349158 25 H 3.027492 2.598473 2.948806 3.495686 3.776828 26 H 5.004377 3.813782 3.536759 2.910527 2.494267 6 7 8 9 10 6 H 0.000000 7 C 2.189396 0.000000 8 O 3.336624 1.424839 0.000000 9 H 4.075191 1.949065 0.969078 0.000000 10 H 2.409041 1.098121 2.101326 2.316399 0.000000 11 H 2.643456 1.104154 2.086134 2.348294 1.775973 12 H 3.070357 2.713283 2.528857 3.418522 3.726064 13 H 3.828471 4.658903 4.730891 5.684178 5.467501 14 H 2.139557 4.157739 4.984536 5.862690 4.429387 15 H 4.576495 6.380976 6.895556 7.819365 6.642467 16 H 4.902290 6.369715 6.635308 7.600762 6.898199 17 H 4.604811 6.464844 7.078336 8.024015 6.915908 18 C 2.535908 3.020125 3.265957 4.005922 2.998042 19 C 3.106813 4.171883 4.433355 5.260883 4.270754 20 C 3.522270 4.975313 5.511424 6.265878 4.820684 21 O 4.494584 6.123819 6.682074 7.457368 5.983004 22 O 3.183038 4.497760 5.227082 5.841147 4.064727 23 C 2.657156 3.343533 3.961119 4.502564 2.844569 24 O 3.112048 3.276486 3.958339 4.259380 2.436204 25 H 3.965294 4.870307 4.889783 5.744076 5.110417 26 H 3.079493 2.774356 2.557807 3.242583 2.865264 11 12 13 14 15 11 H 0.000000 12 H 3.053187 0.000000 13 H 5.088496 2.417486 0.000000 14 H 4.664207 3.811376 3.072227 0.000000 15 H 7.026873 5.436162 3.673162 2.521174 0.000000 16 H 6.944643 4.698733 2.459451 3.098812 1.782988 17 H 6.864160 5.198829 3.231591 2.583088 1.768327 18 C 4.058078 3.490230 3.996999 2.998024 4.298694 19 C 5.117826 3.929814 3.539219 2.501896 3.040786 20 C 5.860738 5.179661 4.643334 2.626922 2.868197 21 O 6.962155 6.128047 5.187686 3.147148 2.470761 22 O 5.345804 5.436062 5.440313 3.060067 4.061553 23 C 4.288589 4.632016 5.208832 3.355991 4.819986 24 O 4.125461 5.190333 6.155165 4.305130 5.975909 25 H 5.808617 4.073245 3.284807 3.109698 2.946640 26 H 3.863235 3.211841 4.184089 3.866329 5.153553 16 17 18 19 20 16 H 0.000000 17 H 1.773062 0.000000 18 C 4.662540 5.142198 0.000000 19 C 3.524922 4.140023 1.391476 0.000000 20 C 4.040633 4.219600 2.313512 1.477333 0.000000 21 O 3.982411 4.050613 3.492499 2.441185 1.203671 22 O 5.236294 5.162177 2.330655 2.328748 1.401896 23 C 5.610008 5.733691 1.479652 2.310315 2.270322 24 O 6.761908 6.793733 2.439240 3.488805 3.409149 25 H 3.058269 4.111281 2.213903 1.080193 2.225893 26 H 5.235452 5.908816 1.080475 2.220336 3.329699 21 22 23 24 25 21 O 0.000000 22 O 2.271457 0.000000 23 C 3.406871 1.396455 0.000000 24 O 4.477352 2.269368 1.204254 0.000000 25 H 2.828496 3.320195 3.326275 4.474869 0.000000 26 H 4.479602 3.320344 2.228121 2.822766 2.693918 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.775860 2.031021 -0.246261 2 6 0 -1.348413 1.607899 -0.436656 3 6 0 -0.274723 2.363864 0.007811 4 6 0 1.065646 1.948145 -0.075730 5 6 0 1.457854 0.747345 -0.643175 6 1 0 0.870539 0.322490 -1.452756 7 6 0 2.871201 0.241245 -0.567202 8 8 0 3.386163 0.531598 0.729207 9 1 0 4.271961 0.142467 0.784452 10 1 0 2.873534 -0.835690 -0.781854 11 1 0 3.479213 0.736038 -1.344799 12 1 0 1.804868 2.492641 0.507999 13 1 0 -0.491755 3.239189 0.619493 14 1 0 -1.181197 0.888687 -1.234796 15 1 0 -3.427594 1.160301 -0.122931 16 1 0 -2.888417 2.687017 0.623710 17 1 0 -3.128371 2.582754 -1.129943 18 6 0 0.348096 -0.663193 0.824591 19 6 0 -0.970587 -0.248521 0.983736 20 6 0 -1.825423 -1.191759 0.234024 21 8 0 -3.023035 -1.263229 0.136855 22 8 0 -0.987342 -2.067867 -0.469800 23 6 0 0.325972 -1.862355 -0.041949 24 8 0 1.221292 -2.584480 -0.398552 25 1 0 -1.376544 0.310126 1.814356 26 1 0 1.174563 -0.496346 1.500268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8945340 0.6182660 0.4015371 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.5285262678 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.05D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000488 -0.000030 -0.002629 Ang= -0.31 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) = -689.101121493 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 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 0.000292209 0.000068568 0.000110447 2 6 0.004851766 -0.005521071 -0.000583013 3 6 -0.003263723 0.001045553 -0.003907074 4 6 -0.001984807 0.001231554 0.004097209 5 6 0.002882272 -0.004153138 0.001207720 6 1 -0.000591611 0.000889325 -0.000708614 7 6 0.000289446 -0.000936109 -0.001325550 8 8 -0.000127993 0.000414660 0.001085039 9 1 0.000509518 0.000362627 0.000076087 10 1 0.000680997 0.001267245 0.000479760 11 1 -0.000556991 -0.000743388 -0.000056545 12 1 -0.000226557 0.000179302 -0.000051055 13 1 -0.000006577 -0.000009222 0.000036455 14 1 -0.000119057 0.001115278 0.000355155 15 1 -0.000112468 0.000145796 -0.000402939 16 1 -0.000030504 -0.000148630 -0.000155168 17 1 -0.000677979 0.000423858 -0.000136703 18 6 -0.001126774 0.004848734 -0.005343209 19 6 -0.002575167 0.006069706 0.005372607 20 6 0.000743177 -0.004712986 -0.000202838 21 8 0.000127892 0.001341555 -0.000260766 22 8 -0.000043561 0.001669373 -0.000159162 23 6 0.000431351 -0.002885016 -0.000186542 24 8 -0.000439745 0.000274748 0.000799624 25 1 0.000547644 -0.001334096 -0.000291165 26 1 0.000527240 -0.000904223 0.000150241 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069706 RMS 0.001988107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155164 RMS 0.000682618 Search for a saddle point. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00326 0.00141 0.01124 0.01244 0.01407 Eigenvalues --- 0.01615 0.01849 0.02149 0.02184 0.02328 Eigenvalues --- 0.02437 0.02971 0.03116 0.03498 0.03627 Eigenvalues --- 0.03945 0.04148 0.04332 0.04653 0.05076 Eigenvalues --- 0.05522 0.05644 0.05779 0.05826 0.06530 Eigenvalues --- 0.07082 0.07507 0.07674 0.07977 0.08683 Eigenvalues --- 0.09604 0.10490 0.13423 0.13781 0.14374 Eigenvalues --- 0.15422 0.15730 0.15827 0.15999 0.16000 Eigenvalues --- 0.16016 0.16307 0.18000 0.19331 0.20420 Eigenvalues --- 0.22426 0.24938 0.29940 0.31674 0.32482 Eigenvalues --- 0.32693 0.33098 0.33381 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35856 0.35868 0.36170 0.41898 0.42519 Eigenvalues --- 0.42595 0.44186 0.45507 0.46405 0.48588 Eigenvalues --- 0.99079 1.03467 Eigenvectors required to have negative eigenvalues: D58 D57 D56 R7 D59 1 0.32344 0.32191 0.31117 -0.31069 -0.25145 D38 R14 D40 D39 D41 1 -0.22900 -0.22899 -0.22854 -0.22158 -0.18019 RFO step: Lambda0=1.077845783D-03 Lambda=-8.94613494D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04438905 RMS(Int)= 0.00196900 Iteration 2 RMS(Cart)= 0.00250117 RMS(Int)= 0.00074987 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00074986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83641 0.00060 0.00000 0.00137 0.00137 2.83778 R2 2.06847 0.00030 0.00000 0.00091 0.00091 2.06938 R3 2.06996 -0.00003 0.00000 -0.00047 -0.00047 2.06949 R4 2.07833 -0.00030 0.00000 -0.00060 -0.00060 2.07773 R5 2.61974 -0.00305 0.00000 0.00572 0.00591 2.62565 R6 2.05473 -0.00012 0.00000 0.00072 0.00072 2.05545 R7 4.47453 0.00308 0.00000 -0.09632 -0.09582 4.37871 R8 2.65666 0.00316 0.00000 -0.00791 -0.00801 2.64865 R9 2.05924 -0.00002 0.00000 -0.00015 -0.00015 2.05908 R10 2.61694 -0.00249 0.00000 0.00845 0.00816 2.62510 R11 2.05595 -0.00019 0.00000 -0.00103 -0.00103 2.05492 R12 2.05352 0.00032 0.00000 0.00090 0.00090 2.05442 R13 2.84054 0.00003 0.00000 0.00002 -0.00086 2.83968 R14 4.38136 0.00245 0.00000 -0.07266 -0.07311 4.30826 R15 2.69256 0.00100 0.00000 0.00040 0.00040 2.69296 R16 2.07515 -0.00002 0.00000 0.00132 0.00074 2.07589 R17 2.08655 0.00049 0.00000 0.00138 0.00138 2.08793 R18 1.83129 0.00014 0.00000 -0.00033 -0.00033 1.83096 R19 4.60376 0.00019 0.00000 -0.03757 -0.03748 4.56628 R20 2.62951 -0.00310 0.00000 0.00901 0.00897 2.63848 R21 2.79614 0.00022 0.00000 0.00218 0.00231 2.79845 R22 2.04180 0.00004 0.00000 0.00023 0.00023 2.04203 R23 2.79175 -0.00040 0.00000 -0.00040 -0.00016 2.79159 R24 2.04127 -0.00005 0.00000 0.00074 0.00074 2.04201 R25 2.27461 0.00018 0.00000 0.00016 0.00016 2.27477 R26 2.64920 -0.00014 0.00000 -0.00206 -0.00181 2.64739 R27 2.63892 0.00006 0.00000 0.00122 0.00118 2.64009 R28 2.27571 0.00107 0.00000 -0.00096 -0.00008 2.27563 A1 1.93510 0.00029 0.00000 -0.00074 -0.00074 1.93436 A2 1.94689 0.00019 0.00000 0.00122 0.00122 1.94812 A3 1.92231 0.00029 0.00000 -0.00020 -0.00020 1.92211 A4 1.90257 -0.00025 0.00000 0.00165 0.00165 1.90422 A5 1.87418 -0.00049 0.00000 -0.00509 -0.00509 1.86909 A6 1.88050 -0.00008 0.00000 0.00303 0.00303 1.88353 A7 2.14381 0.00064 0.00000 -0.00094 -0.00114 2.14268 A8 2.01068 -0.00008 0.00000 -0.00423 -0.00431 2.00637 A9 1.87201 0.00018 0.00000 -0.00262 -0.00259 1.86942 A10 2.06796 -0.00028 0.00000 -0.00548 -0.00568 2.06228 A11 1.68265 -0.00064 0.00000 0.01134 0.01146 1.69411 A12 1.46781 -0.00043 0.00000 0.01995 0.01993 1.48774 A13 2.16292 0.00039 0.00000 -0.00361 -0.00372 2.15920 A14 2.05302 -0.00015 0.00000 0.00114 0.00116 2.05418 A15 2.04967 -0.00022 0.00000 0.00245 0.00250 2.05217 A16 2.15411 0.00041 0.00000 -0.00142 -0.00203 2.15207 A17 2.05775 -0.00008 0.00000 0.00370 0.00390 2.06165 A18 2.05035 -0.00031 0.00000 -0.00179 -0.00144 2.04891 A19 2.08428 0.00002 0.00000 -0.00005 -0.00048 2.08381 A20 2.13831 -0.00003 0.00000 -0.01322 -0.01229 2.12602 A21 1.70376 -0.00064 0.00000 0.00523 0.00572 1.70948 A22 1.99786 0.00020 0.00000 0.00035 -0.00054 1.99732 A23 1.54588 -0.00043 0.00000 -0.00073 -0.00024 1.54564 A24 1.78567 0.00060 0.00000 0.03034 0.02865 1.81431 A25 1.89357 0.00070 0.00000 0.00112 0.00220 1.89577 A26 1.89897 -0.00023 0.00000 0.01513 0.01080 1.90977 A27 1.90846 -0.00024 0.00000 -0.01083 -0.00961 1.89886 A28 1.95728 -0.00042 0.00000 -0.01350 -0.01193 1.94535 A29 1.92883 0.00010 0.00000 0.00990 0.00928 1.93811 A30 1.87616 0.00005 0.00000 -0.00186 -0.00077 1.87539 A31 1.87591 0.00111 0.00000 0.00383 0.00383 1.87974 A32 2.30742 0.00008 0.00000 0.03026 0.02444 2.33186 A33 1.92273 0.00034 0.00000 -0.00026 -0.00052 1.92221 A34 1.70062 -0.00097 0.00000 -0.00203 -0.00187 1.69875 A35 1.50657 -0.00008 0.00000 0.02537 0.02538 1.53195 A36 1.86955 0.00047 0.00000 -0.00158 -0.00132 1.86823 A37 2.22352 -0.00017 0.00000 -0.00898 -0.00892 2.21461 A38 2.09765 -0.00002 0.00000 -0.00097 -0.00162 2.09603 A39 1.89258 0.00041 0.00000 0.00954 0.00939 1.90197 A40 1.67481 -0.00092 0.00000 0.00427 0.00454 1.67935 A41 1.56663 -0.00038 0.00000 0.01161 0.01168 1.57831 A42 1.87554 0.00052 0.00000 -0.00105 -0.00133 1.87421 A43 2.21208 -0.00012 0.00000 -0.00766 -0.00768 2.20440 A44 2.09782 -0.00001 0.00000 -0.00355 -0.00369 2.09414 A45 2.28445 -0.00041 0.00000 -0.00165 -0.00182 2.28263 A46 1.88375 -0.00011 0.00000 0.00151 0.00164 1.88539 A47 2.11434 0.00056 0.00000 0.00087 0.00070 2.11504 A48 1.89277 -0.00030 0.00000 0.00197 0.00190 1.89467 A49 1.88889 -0.00043 0.00000 -0.00067 -0.00072 1.88817 A50 2.27611 -0.00001 0.00000 0.00602 0.00517 2.28129 A51 2.11791 0.00044 0.00000 -0.00556 -0.00469 2.11322 A52 1.69145 0.00035 0.00000 -0.00475 -0.00649 1.68496 D1 -2.58262 0.00047 0.00000 0.04490 0.04488 -2.53774 D2 0.93265 -0.00029 0.00000 0.07757 0.07756 1.01021 D3 -0.66539 0.00014 0.00000 0.05722 0.05726 -0.60812 D4 -0.45867 0.00049 0.00000 0.04734 0.04732 -0.41135 D5 3.05661 -0.00027 0.00000 0.08001 0.07999 3.13660 D6 1.45857 0.00016 0.00000 0.05966 0.05970 1.51827 D7 1.62864 0.00071 0.00000 0.05181 0.05178 1.68042 D8 -1.13927 -0.00005 0.00000 0.08448 0.08446 -1.05481 D9 -2.73730 0.00038 0.00000 0.06412 0.06416 -2.67314 D10 3.06233 -0.00018 0.00000 -0.00088 -0.00104 3.06129 D11 0.12667 -0.00030 0.00000 -0.00110 -0.00104 0.12563 D12 -0.46451 0.00065 0.00000 -0.03426 -0.03439 -0.49889 D13 2.88301 0.00054 0.00000 -0.03448 -0.03438 2.84863 D14 1.04952 -0.00020 0.00000 -0.00586 -0.00609 1.04343 D15 -1.88615 -0.00031 0.00000 -0.00608 -0.00608 -1.89224 D16 3.13975 -0.00008 0.00000 0.01601 0.01587 -3.12757 D17 1.20839 -0.00037 0.00000 0.01319 0.01321 1.22160 D18 -0.89210 -0.00026 0.00000 0.01514 0.01518 -0.87692 D19 -0.92137 0.00040 0.00000 0.01937 0.01910 -0.90227 D20 -2.85273 0.00011 0.00000 0.01656 0.01644 -2.83629 D21 1.32996 0.00022 0.00000 0.01851 0.01841 1.34837 D22 1.13972 0.00012 0.00000 0.01463 0.01456 1.15427 D23 -0.79165 -0.00017 0.00000 0.01182 0.01190 -0.77975 D24 -2.89214 -0.00006 0.00000 0.01377 0.01387 -2.87827 D25 0.02829 -0.00011 0.00000 -0.01036 -0.01020 0.01809 D26 -2.88879 -0.00017 0.00000 -0.01277 -0.01233 -2.90112 D27 2.96432 0.00001 0.00000 -0.01028 -0.01035 2.95397 D28 0.04724 -0.00004 0.00000 -0.01269 -0.01248 0.03476 D29 0.53351 -0.00076 0.00000 0.01796 0.01846 0.55197 D30 -3.00198 -0.00017 0.00000 -0.02077 -0.01946 -3.02144 D31 -1.08387 0.00010 0.00000 0.01582 0.01555 -1.06832 D32 -2.83171 -0.00067 0.00000 0.02102 0.02122 -2.81049 D33 -0.08401 -0.00009 0.00000 -0.01770 -0.01670 -0.10071 D34 1.83410 0.00019 0.00000 0.01889 0.01831 1.85240 D35 0.68821 -0.00019 0.00000 -0.07717 -0.07731 0.61090 D36 2.82203 -0.00040 0.00000 -0.08371 -0.08392 2.73811 D37 -1.41670 -0.00060 0.00000 -0.08342 -0.08417 -1.50087 D38 -2.82947 0.00034 0.00000 -0.11403 -0.11331 -2.94278 D39 -0.69565 0.00012 0.00000 -0.12057 -0.11992 -0.81557 D40 1.34881 -0.00008 0.00000 -0.12029 -0.12018 1.22863 D41 -1.18732 0.00019 0.00000 -0.10045 -0.10014 -1.28746 D42 0.94651 -0.00003 0.00000 -0.10698 -0.10675 0.83976 D43 2.99097 -0.00023 0.00000 -0.10670 -0.10701 2.88396 D44 0.84238 -0.00013 0.00000 0.01315 0.01313 0.85551 D45 2.78590 0.00005 0.00000 0.01044 0.01070 2.79659 D46 -1.40320 0.00002 0.00000 0.01234 0.01207 -1.39113 D47 -1.24327 -0.00006 0.00000 0.01306 0.01337 -1.22991 D48 0.70024 0.00012 0.00000 0.01034 0.01093 0.71118 D49 2.79433 0.00009 0.00000 0.01224 0.01231 2.80664 D50 3.03717 -0.00020 0.00000 0.01064 0.01168 3.04885 D51 -1.30250 -0.00003 0.00000 0.00793 0.00925 -1.29325 D52 0.79159 -0.00005 0.00000 0.00983 0.01063 0.80221 D53 3.07010 -0.00004 0.00000 -0.00363 -0.00548 3.06462 D54 0.97218 0.00003 0.00000 -0.01482 -0.01292 0.95926 D55 -1.12086 0.00017 0.00000 -0.01025 -0.01029 -1.13115 D56 -0.53123 0.00034 0.00000 0.19551 0.19625 -0.33498 D57 1.56354 0.00081 0.00000 0.19853 0.19861 1.76215 D58 -2.59617 0.00071 0.00000 0.20121 0.20226 -2.39391 D59 0.13768 -0.00010 0.00000 -0.16755 -0.16768 -0.03000 D60 0.05076 -0.00025 0.00000 -0.01972 -0.01960 0.03116 D61 1.84295 -0.00091 0.00000 -0.01155 -0.01129 1.83166 D62 -1.76590 -0.00002 0.00000 -0.03954 -0.03930 -1.80520 D63 -1.78037 0.00051 0.00000 -0.01657 -0.01664 -1.79701 D64 0.01182 -0.00015 0.00000 -0.00840 -0.00832 0.00350 D65 2.68616 0.00074 0.00000 -0.03638 -0.03634 2.64982 D66 1.81748 -0.00015 0.00000 0.00994 0.00980 1.82729 D67 -2.67351 -0.00082 0.00000 0.01811 0.01812 -2.65539 D68 0.00083 0.00008 0.00000 -0.00987 -0.00990 -0.00907 D69 -1.90084 -0.00045 0.00000 0.00814 0.00813 -1.89271 D70 1.21578 0.00003 0.00000 -0.00142 -0.00150 1.21429 D71 0.08580 -0.00033 0.00000 0.00662 0.00647 0.09227 D72 -3.08076 0.00015 0.00000 -0.00294 -0.00316 -3.08392 D73 2.81049 0.00021 0.00000 -0.02009 -0.02011 2.79037 D74 -0.35608 0.00070 0.00000 -0.02965 -0.02974 -0.38582 D75 -1.26187 -0.00031 0.00000 -0.00321 -0.00333 -1.26520 D76 1.84061 0.00078 0.00000 0.01888 0.01880 1.85941 D77 3.07563 -0.00052 0.00000 -0.01483 -0.01483 3.06079 D78 -0.10508 0.00057 0.00000 0.00726 0.00730 -0.09778 D79 0.36485 -0.00129 0.00000 0.01234 0.01241 0.37726 D80 -2.81585 -0.00021 0.00000 0.03444 0.03454 -2.78132 D81 0.15971 -0.00084 0.00000 -0.00273 -0.00287 0.15685 D82 -3.01643 0.00010 0.00000 0.01671 0.01665 -2.99977 D83 -0.15279 0.00077 0.00000 -0.00226 -0.00207 -0.15486 D84 3.01107 0.00034 0.00000 0.00607 0.00629 3.01735 D85 -0.70069 -0.00072 0.00000 0.03896 0.03821 -0.66248 D86 2.41314 -0.00020 0.00000 0.02841 0.02760 2.44073 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.217791 0.001800 NO RMS Displacement 0.044078 0.001200 NO Predicted change in Energy= 1.965915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005704 -0.007322 0.000264 2 6 0 0.014753 -0.031484 1.501617 3 6 0 1.193240 -0.044016 2.237505 4 6 0 1.237529 0.026989 3.636611 5 6 0 0.101583 0.096501 4.433171 6 1 0 -0.810964 -0.395037 4.105228 7 6 0 0.186691 0.324121 5.916086 8 8 0 1.281653 1.197054 6.180318 9 1 0 1.281593 1.390685 7.129677 10 1 0 -0.760917 0.747838 6.275578 11 1 0 0.325762 -0.650103 6.418395 12 1 0 2.193665 0.239250 4.109076 13 1 0 2.129880 0.085043 1.695911 14 1 0 -0.884974 -0.428271 1.966525 15 1 0 -0.853079 0.580333 -0.368235 16 1 0 0.922120 0.405851 -0.409296 17 1 0 -0.124399 -1.027195 -0.392983 18 6 0 -0.731962 2.057713 3.622936 19 6 0 -0.752363 2.031087 2.227115 20 6 0 -2.155914 1.835635 1.809859 21 8 0 -2.656463 1.823975 0.715170 22 8 0 -2.924574 1.620971 2.961255 23 6 0 -2.128083 1.873241 4.080981 24 8 0 -2.598419 1.880494 5.189518 25 1 0 -0.057426 2.530690 1.567476 26 1 0 -0.018924 2.571665 4.251525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501687 0.000000 3 C 2.538515 1.389432 0.000000 4 C 3.843153 2.461057 1.401606 0.000000 5 C 4.435420 2.935630 2.456096 1.389141 0.000000 6 H 4.201130 2.755498 2.761963 2.143370 1.087151 7 C 5.928222 4.432105 3.831530 2.527559 1.502695 8 O 6.426576 5.000458 4.134470 2.800258 2.378299 9 H 7.378352 5.941591 5.098972 3.750083 3.215351 10 H 6.365546 4.898950 4.555414 3.387855 2.136027 11 H 6.458749 4.965291 4.312737 3.004679 2.132789 12 H 4.666943 3.408783 2.140997 1.087416 2.121844 13 H 2.728455 2.127226 1.089621 2.136814 3.406862 14 H 2.194651 1.087698 2.130741 2.738881 2.707956 15 H 1.095068 2.150302 3.371515 4.551441 4.919244 16 H 1.095129 2.160131 2.698415 4.075829 4.921226 17 H 1.099487 2.144834 3.101980 4.382211 4.960395 18 C 4.232679 3.069580 3.169083 2.828944 2.279831 19 C 3.109900 2.317113 2.844562 3.156384 3.055900 20 C 3.360733 2.879746 3.864298 4.257191 3.873324 21 O 3.300192 3.346136 4.541708 5.189138 4.941104 22 O 4.465267 3.674343 4.500266 4.507770 3.694343 23 C 4.969231 3.856532 4.255052 3.864383 2.872673 24 O 6.100359 4.907641 5.176370 4.534480 3.323357 25 H 2.983343 2.564036 2.939765 3.496677 3.763344 26 H 4.972380 3.786755 3.516732 2.903820 2.484744 6 7 8 9 10 6 H 0.000000 7 C 2.188997 0.000000 8 O 3.349597 1.425053 0.000000 9 H 4.088384 1.951711 0.968904 0.000000 10 H 2.453383 1.098513 2.093553 2.305338 0.000000 11 H 2.589970 1.104883 2.093418 2.363123 1.776374 12 H 3.070852 2.701932 2.457478 3.358825 3.698912 13 H 3.831951 4.652205 4.697442 5.652442 5.456130 14 H 2.140242 4.160960 5.009193 5.887339 4.468396 15 H 4.578754 6.374908 6.915271 7.837868 6.646563 16 H 4.901626 6.368516 6.646675 7.611520 6.901965 17 H 4.594007 6.459658 7.080434 8.025794 6.930051 18 C 2.500966 3.017913 3.366835 4.098361 2.958568 19 C 3.068684 4.171817 4.523344 5.346233 4.246982 20 C 3.471816 4.963221 5.596924 6.349401 4.803328 21 O 4.452233 6.114132 6.765325 7.539358 5.972378 22 O 3.136927 4.482501 5.313607 5.926265 4.053210 23 C 2.623066 3.335500 4.060880 4.599271 2.819917 24 O 3.090101 3.272161 4.062479 4.365618 2.416371 25 H 3.945615 4.882514 4.984980 5.833580 5.083275 26 H 3.074093 2.804371 2.702091 3.371916 2.823772 11 12 13 14 15 11 H 0.000000 12 H 3.100478 0.000000 13 H 5.108535 2.418928 0.000000 14 H 4.618900 3.809742 3.070190 0.000000 15 H 6.997283 5.426352 3.661154 2.543501 0.000000 16 H 6.934555 4.696837 2.448163 3.099334 1.784225 17 H 6.836644 5.219755 3.268382 2.550384 1.765143 18 C 4.033068 3.478856 3.974291 2.991192 4.257554 19 C 5.090968 3.928300 3.518037 2.476678 2.975008 20 C 5.794498 5.172396 4.630937 2.600980 2.831476 21 O 6.895034 6.128107 5.186021 3.126767 2.443892 22 O 5.260634 5.424299 5.432097 3.057589 4.057034 23 C 4.225177 4.620414 5.197735 3.363510 4.805494 24 O 4.057696 5.179297 6.147011 4.319025 5.968689 25 H 5.813406 4.096076 3.283594 3.098310 2.860757 26 H 3.897938 3.218075 4.163148 3.869223 5.099353 16 17 18 19 20 16 H 0.000000 17 H 1.774567 0.000000 18 C 4.660851 5.100333 0.000000 19 C 3.520789 4.075824 1.396224 0.000000 20 C 4.055024 4.144316 2.316076 1.477247 0.000000 21 O 4.010207 3.970960 3.494773 2.440178 1.203756 22 O 5.256823 5.109274 2.331548 2.329304 1.400940 23 C 5.623127 5.695931 1.480874 2.313944 2.271604 24 O 6.776097 6.763117 2.443204 3.493770 3.408800 25 H 3.063018 4.062810 2.214412 1.080585 2.223848 26 H 5.224899 5.876595 1.080598 2.219998 3.327191 21 22 23 24 25 21 O 0.000000 22 O 2.271121 0.000000 23 C 3.407388 1.397077 0.000000 24 O 4.475081 2.266911 1.204211 0.000000 25 H 2.825042 3.315229 3.322283 4.471978 0.000000 26 H 4.474534 3.318346 2.228325 2.830431 2.684638 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.732708 2.069374 -0.237868 2 6 0 -1.315336 1.611438 -0.428691 3 6 0 -0.221389 2.352024 0.001812 4 6 0 1.103667 1.902886 -0.081868 5 6 0 1.460001 0.675035 -0.625119 6 1 0 0.863580 0.254898 -1.431137 7 6 0 2.870289 0.160097 -0.561749 8 8 0 3.451257 0.575223 0.671508 9 1 0 4.333229 0.178386 0.730014 10 1 0 2.864023 -0.934454 -0.654764 11 1 0 3.435200 0.562511 -1.421810 12 1 0 1.863796 2.441284 0.479207 13 1 0 -0.415847 3.241026 0.601091 14 1 0 -1.167633 0.901453 -1.239365 15 1 0 -3.395785 1.217477 -0.054093 16 1 0 -2.819632 2.777068 0.593349 17 1 0 -3.094322 2.569955 -1.147552 18 6 0 0.322291 -0.657177 0.833804 19 6 0 -0.993612 -0.209887 0.967120 20 6 0 -1.855564 -1.143326 0.213470 21 8 0 -3.053551 -1.196857 0.108627 22 8 0 -1.027294 -2.051474 -0.458740 23 6 0 0.283960 -1.872893 -0.010917 24 8 0 1.163463 -2.623408 -0.347556 25 1 0 -1.398908 0.346539 1.800060 26 1 0 1.131698 -0.509439 1.534323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9041992 0.6155154 0.4003280 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.5982936346 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999946 0.005549 -0.000585 0.008801 Ang= 1.19 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) = -689.100784864 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0091 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 -0.000121559 -0.000105189 0.000043256 2 6 0.002255310 -0.003636350 -0.000695995 3 6 -0.001640492 0.000585313 -0.001999932 4 6 -0.000993839 0.000307502 0.002155236 5 6 0.001590238 -0.001776733 0.000411984 6 1 -0.000094066 0.000418104 -0.000089196 7 6 0.000196820 0.000636904 -0.000016156 8 8 0.000028449 -0.000190677 0.000436712 9 1 0.000159376 -0.000007696 -0.000009133 10 1 -0.000138343 -0.000229488 -0.000574626 11 1 -0.000064517 -0.000029756 0.000253927 12 1 -0.000245094 0.000095833 0.000006436 13 1 0.000004992 0.000022765 0.000014982 14 1 0.000031936 0.000807337 0.000239553 15 1 -0.000024739 -0.000060122 -0.000338017 16 1 -0.000002710 0.000073655 -0.000123980 17 1 -0.000189214 0.000339627 -0.000074477 18 6 -0.001201166 0.002539652 -0.002374882 19 6 -0.001273632 0.003392807 0.003196070 20 6 0.000128873 -0.000489725 -0.000129506 21 8 0.000130550 0.000141586 -0.000369828 22 8 0.000311622 0.000614580 -0.000396614 23 6 0.000401730 -0.003051600 -0.000596694 24 8 0.000243986 0.000860388 0.001094985 25 1 0.000223407 -0.001017184 -0.000213437 26 1 0.000282082 -0.000241533 0.000149330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636350 RMS 0.001079851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129879 RMS 0.000390264 Search for a saddle point. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00116 0.00167 0.01125 0.01229 0.01396 Eigenvalues --- 0.01616 0.01836 0.02149 0.02187 0.02328 Eigenvalues --- 0.02431 0.02973 0.03124 0.03502 0.03630 Eigenvalues --- 0.03938 0.04160 0.04332 0.04658 0.05073 Eigenvalues --- 0.05519 0.05645 0.05780 0.05824 0.06531 Eigenvalues --- 0.07089 0.07542 0.07685 0.07989 0.08696 Eigenvalues --- 0.09658 0.10559 0.13700 0.14033 0.14479 Eigenvalues --- 0.15695 0.15813 0.15998 0.16000 0.16005 Eigenvalues --- 0.16016 0.16357 0.18173 0.19487 0.20433 Eigenvalues --- 0.22476 0.24971 0.30088 0.31675 0.32543 Eigenvalues --- 0.32745 0.33143 0.33381 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35856 0.35868 0.36176 0.41905 0.42529 Eigenvalues --- 0.42598 0.44187 0.45511 0.46416 0.48588 Eigenvalues --- 0.99190 1.03467 Eigenvectors required to have negative eigenvalues: D58 D57 D56 D59 R7 1 0.33523 0.33396 0.31895 -0.26032 -0.25461 D38 D40 D39 D41 D43 1 -0.22639 -0.22607 -0.21208 -0.18879 -0.18847 RFO step: Lambda0=7.785447738D-04 Lambda=-3.12566117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04964678 RMS(Int)= 0.00302631 Iteration 2 RMS(Cart)= 0.00435650 RMS(Int)= 0.00080585 Iteration 3 RMS(Cart)= 0.00002643 RMS(Int)= 0.00080564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83778 0.00050 0.00000 0.00406 0.00406 2.84184 R2 2.06938 0.00010 0.00000 -0.00126 -0.00126 2.06812 R3 2.06949 0.00007 0.00000 0.00051 0.00051 2.07000 R4 2.07773 -0.00027 0.00000 -0.00127 -0.00127 2.07646 R5 2.62565 -0.00127 0.00000 0.01032 0.01039 2.63603 R6 2.05545 -0.00022 0.00000 -0.00028 -0.00028 2.05517 R7 4.37871 0.00213 0.00000 -0.11535 -0.11498 4.26373 R8 2.64865 0.00190 0.00000 -0.00860 -0.00874 2.63991 R9 2.05908 -0.00000 0.00000 0.00009 0.00009 2.05917 R10 2.62510 -0.00135 0.00000 0.00816 0.00794 2.63304 R11 2.05492 -0.00019 0.00000 -0.00129 -0.00129 2.05363 R12 2.05442 -0.00008 0.00000 -0.00074 -0.00074 2.05367 R13 2.83968 0.00028 0.00000 -0.00341 -0.00431 2.83537 R14 4.30826 0.00131 0.00000 -0.08100 -0.08103 4.22723 R15 2.69296 0.00010 0.00000 -0.00314 -0.00314 2.68982 R16 2.07589 -0.00034 0.00000 -0.00045 -0.00106 2.07483 R17 2.08793 0.00013 0.00000 0.00045 0.00045 2.08838 R18 1.83096 -0.00001 0.00000 -0.00061 -0.00061 1.83035 R19 4.56628 -0.00028 0.00000 -0.07139 -0.07132 4.49496 R20 2.63848 -0.00142 0.00000 0.01059 0.01060 2.64908 R21 2.79845 -0.00019 0.00000 -0.00238 -0.00246 2.79598 R22 2.04203 0.00016 0.00000 0.00088 0.00088 2.04292 R23 2.79159 -0.00036 0.00000 0.00172 0.00198 2.79357 R24 2.04201 -0.00020 0.00000 0.00000 0.00000 2.04201 R25 2.27477 0.00028 0.00000 -0.00014 -0.00014 2.27463 R26 2.64739 -0.00019 0.00000 -0.00216 -0.00192 2.64547 R27 2.64009 0.00020 0.00000 0.00237 0.00231 2.64241 R28 2.27563 0.00088 0.00000 0.00166 0.00246 2.27809 A1 1.93436 0.00037 0.00000 0.00362 0.00362 1.93798 A2 1.94812 0.00006 0.00000 -0.00073 -0.00073 1.94739 A3 1.92211 0.00018 0.00000 0.00071 0.00071 1.92282 A4 1.90422 -0.00023 0.00000 -0.00411 -0.00411 1.90011 A5 1.86909 -0.00034 0.00000 0.00166 0.00165 1.87074 A6 1.88353 -0.00007 0.00000 -0.00121 -0.00121 1.88232 A7 2.14268 0.00035 0.00000 -0.00692 -0.00710 2.13558 A8 2.00637 -0.00001 0.00000 -0.00047 -0.00069 2.00568 A9 1.86942 0.00027 0.00000 -0.00185 -0.00177 1.86764 A10 2.06228 -0.00016 0.00000 -0.00703 -0.00737 2.05491 A11 1.69411 -0.00053 0.00000 0.01257 0.01254 1.70665 A12 1.48774 -0.00024 0.00000 0.02625 0.02634 1.51408 A13 2.15920 0.00039 0.00000 -0.00208 -0.00226 2.15693 A14 2.05418 -0.00017 0.00000 0.00059 0.00062 2.05480 A15 2.05217 -0.00021 0.00000 0.00146 0.00158 2.05375 A16 2.15207 0.00023 0.00000 -0.00394 -0.00443 2.14765 A17 2.06165 0.00002 0.00000 0.00561 0.00575 2.06740 A18 2.04891 -0.00026 0.00000 -0.00035 -0.00005 2.04885 A19 2.08381 -0.00007 0.00000 -0.00728 -0.00785 2.07595 A20 2.12602 0.00010 0.00000 -0.00115 -0.00031 2.12572 A21 1.70948 -0.00030 0.00000 0.01162 0.01180 1.72127 A22 1.99732 0.00005 0.00000 -0.01006 -0.01115 1.98617 A23 1.54564 -0.00019 0.00000 0.00479 0.00574 1.55138 A24 1.81431 0.00029 0.00000 0.02688 0.02499 1.83930 A25 1.89577 0.00043 0.00000 0.00646 0.00759 1.90336 A26 1.90977 -0.00039 0.00000 0.00069 -0.00397 1.90580 A27 1.89886 0.00012 0.00000 -0.00665 -0.00547 1.89339 A28 1.94535 0.00013 0.00000 0.00593 0.00796 1.95332 A29 1.93811 -0.00030 0.00000 -0.00083 -0.00143 1.93668 A30 1.87539 -0.00000 0.00000 -0.00601 -0.00530 1.87009 A31 1.87974 0.00023 0.00000 -0.00300 -0.00300 1.87673 A32 2.33186 0.00031 0.00000 0.02777 0.02163 2.35349 A33 1.92221 0.00031 0.00000 -0.00060 -0.00080 1.92141 A34 1.69875 -0.00053 0.00000 -0.00779 -0.00737 1.69138 A35 1.53195 -0.00015 0.00000 0.02658 0.02648 1.55843 A36 1.86823 0.00015 0.00000 -0.00037 -0.00014 1.86809 A37 2.21461 -0.00016 0.00000 -0.01093 -0.01078 2.20383 A38 2.09603 0.00018 0.00000 0.00132 0.00064 2.09666 A39 1.90197 0.00020 0.00000 0.01130 0.01128 1.91325 A40 1.67935 -0.00049 0.00000 0.01365 0.01402 1.69337 A41 1.57831 -0.00018 0.00000 0.01714 0.01715 1.59545 A42 1.87421 0.00043 0.00000 -0.00259 -0.00315 1.87106 A43 2.20440 -0.00001 0.00000 -0.00652 -0.00677 2.19764 A44 2.09414 -0.00022 0.00000 -0.01247 -0.01282 2.08131 A45 2.28263 -0.00020 0.00000 -0.00091 -0.00098 2.28165 A46 1.88539 -0.00026 0.00000 -0.00134 -0.00124 1.88415 A47 2.11504 0.00046 0.00000 0.00210 0.00203 2.11707 A48 1.89467 -0.00002 0.00000 0.00160 0.00131 1.89598 A49 1.88817 -0.00026 0.00000 -0.00069 -0.00069 1.88749 A50 2.28129 -0.00026 0.00000 -0.00036 -0.00156 2.27972 A51 2.11322 0.00053 0.00000 0.00141 0.00255 2.11577 A52 1.68496 0.00026 0.00000 -0.00784 -0.00954 1.67542 D1 -2.53774 0.00024 0.00000 -0.09821 -0.09816 -2.63591 D2 1.01021 -0.00021 0.00000 -0.05788 -0.05785 0.95236 D3 -0.60812 -0.00005 0.00000 -0.08706 -0.08712 -0.69525 D4 -0.41135 0.00025 0.00000 -0.10143 -0.10139 -0.51274 D5 3.13660 -0.00020 0.00000 -0.06111 -0.06108 3.07552 D6 1.51827 -0.00005 0.00000 -0.09028 -0.09035 1.42792 D7 1.68042 0.00032 0.00000 -0.10295 -0.10292 1.57751 D8 -1.05481 -0.00013 0.00000 -0.06263 -0.06260 -1.11741 D9 -2.67314 0.00003 0.00000 -0.09181 -0.09188 -2.76502 D10 3.06129 -0.00010 0.00000 -0.00370 -0.00385 3.05744 D11 0.12563 -0.00014 0.00000 -0.00374 -0.00369 0.12193 D12 -0.49889 0.00040 0.00000 -0.04381 -0.04378 -0.54267 D13 2.84863 0.00036 0.00000 -0.04385 -0.04362 2.80501 D14 1.04343 -0.00018 0.00000 -0.00798 -0.00807 1.03536 D15 -1.89224 -0.00022 0.00000 -0.00802 -0.00791 -1.90014 D16 -3.12757 -0.00002 0.00000 0.01099 0.01085 -3.11672 D17 1.22160 -0.00034 0.00000 0.00543 0.00548 1.22708 D18 -0.87692 -0.00006 0.00000 0.01478 0.01478 -0.86214 D19 -0.90227 0.00022 0.00000 0.00860 0.00829 -0.89399 D20 -2.83629 -0.00010 0.00000 0.00304 0.00292 -2.83337 D21 1.34837 0.00018 0.00000 0.01239 0.01222 1.36059 D22 1.15427 0.00005 0.00000 0.00368 0.00363 1.15790 D23 -0.77975 -0.00027 0.00000 -0.00188 -0.00173 -0.78148 D24 -2.87827 0.00001 0.00000 0.00747 0.00757 -2.87070 D25 0.01809 -0.00006 0.00000 -0.00914 -0.00880 0.00929 D26 -2.90112 -0.00003 0.00000 -0.01620 -0.01575 -2.91687 D27 2.95397 -0.00002 0.00000 -0.00919 -0.00906 2.94491 D28 0.03476 0.00001 0.00000 -0.01625 -0.01601 0.01875 D29 0.55197 -0.00029 0.00000 0.03380 0.03430 0.58626 D30 -3.02144 -0.00007 0.00000 -0.01853 -0.01744 -3.03888 D31 -1.06832 0.00011 0.00000 0.02283 0.02235 -1.04598 D32 -2.81049 -0.00029 0.00000 0.04152 0.04187 -2.76862 D33 -0.10071 -0.00007 0.00000 -0.01081 -0.00987 -0.11058 D34 1.85240 0.00012 0.00000 0.03055 0.02992 1.88232 D35 0.61090 -0.00024 0.00000 -0.09151 -0.09141 0.51949 D36 2.73811 -0.00006 0.00000 -0.07978 -0.07932 2.65880 D37 -1.50087 -0.00021 0.00000 -0.09040 -0.09093 -1.59180 D38 -2.94278 -0.00006 0.00000 -0.14094 -0.14012 -3.08291 D39 -0.81557 0.00012 0.00000 -0.12921 -0.12803 -0.94360 D40 1.22863 -0.00003 0.00000 -0.13984 -0.13964 1.08899 D41 -1.28746 -0.00012 0.00000 -0.12558 -0.12515 -1.41261 D42 0.83976 0.00006 0.00000 -0.11385 -0.11306 0.72670 D43 2.88396 -0.00009 0.00000 -0.12448 -0.12467 2.75929 D44 0.85551 -0.00027 0.00000 -0.00277 -0.00270 0.85281 D45 2.79659 -0.00025 0.00000 -0.00680 -0.00632 2.79027 D46 -1.39113 -0.00010 0.00000 -0.00234 -0.00256 -1.39369 D47 -1.22991 -0.00016 0.00000 0.00330 0.00370 -1.22621 D48 0.71118 -0.00014 0.00000 -0.00073 0.00008 0.71125 D49 2.80664 0.00001 0.00000 0.00373 0.00384 2.81048 D50 3.04885 -0.00018 0.00000 0.01011 0.01130 3.06015 D51 -1.29325 -0.00016 0.00000 0.00608 0.00768 -1.28557 D52 0.80221 -0.00002 0.00000 0.01054 0.01144 0.81365 D53 3.06462 -0.00006 0.00000 0.01039 0.00857 3.07319 D54 0.95926 0.00006 0.00000 0.00159 0.00342 0.96268 D55 -1.13115 0.00018 0.00000 0.00579 0.00578 -1.12537 D56 -0.33498 -0.00007 0.00000 0.21067 0.21128 -0.12370 D57 1.76215 0.00029 0.00000 0.22296 0.22324 1.98539 D58 -2.39391 -0.00000 0.00000 0.22162 0.22285 -2.17106 D59 -0.03000 0.00025 0.00000 -0.17724 -0.17764 -0.20764 D60 0.03116 0.00008 0.00000 -0.00336 -0.00317 0.02799 D61 1.83166 -0.00021 0.00000 0.01552 0.01595 1.84761 D62 -1.80520 0.00017 0.00000 -0.03270 -0.03238 -1.83758 D63 -1.79701 0.00049 0.00000 0.00596 0.00563 -1.79137 D64 0.00350 0.00020 0.00000 0.02484 0.02475 0.02825 D65 2.64982 0.00058 0.00000 -0.02338 -0.02358 2.62624 D66 1.82729 0.00005 0.00000 0.02641 0.02628 1.85356 D67 -2.65539 -0.00024 0.00000 0.04529 0.04539 -2.61000 D68 -0.00907 0.00014 0.00000 -0.00293 -0.00293 -0.01201 D69 -1.89271 -0.00049 0.00000 -0.00607 -0.00612 -1.89883 D70 1.21429 0.00007 0.00000 0.00630 0.00635 1.22063 D71 0.09227 -0.00032 0.00000 -0.00987 -0.00989 0.08238 D72 -3.08392 0.00024 0.00000 0.00250 0.00258 -3.08135 D73 2.79037 -0.00003 0.00000 -0.03268 -0.03277 2.75760 D74 -0.38582 0.00053 0.00000 -0.02031 -0.02031 -0.40612 D75 -1.26520 0.00010 0.00000 -0.00438 -0.00433 -1.26953 D76 1.85941 0.00010 0.00000 -0.01513 -0.01494 1.84447 D77 3.06079 -0.00002 0.00000 -0.02112 -0.02109 3.03970 D78 -0.09778 -0.00003 0.00000 -0.03188 -0.03171 -0.12949 D79 0.37726 -0.00043 0.00000 0.02171 0.02163 0.39889 D80 -2.78132 -0.00043 0.00000 0.01095 0.01101 -2.77031 D81 0.15685 -0.00020 0.00000 0.02597 0.02587 0.18272 D82 -2.99977 -0.00021 0.00000 0.01642 0.01642 -2.98335 D83 -0.15486 0.00032 0.00000 -0.01070 -0.01058 -0.16544 D84 3.01735 -0.00016 0.00000 -0.02161 -0.02155 2.99580 D85 -0.66248 -0.00051 0.00000 0.03217 0.03128 -0.63119 D86 2.44073 0.00010 0.00000 0.04586 0.04507 2.48581 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.249145 0.001800 NO RMS Displacement 0.050782 0.001200 NO Predicted change in Energy= 3.857217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009787 0.008592 0.008648 2 6 0 0.004663 -0.011892 1.512273 3 6 0 1.190051 -0.031137 2.247332 4 6 0 1.236239 0.047451 3.641336 5 6 0 0.095195 0.142348 4.435325 6 1 0 -0.811424 -0.364692 4.115958 7 6 0 0.179396 0.355534 5.918127 8 8 0 1.360657 1.091946 6.215380 9 1 0 1.361178 1.270724 7.167319 10 1 0 -0.724915 0.876024 6.259910 11 1 0 0.193920 -0.632080 6.413811 12 1 0 2.194114 0.238624 4.117698 13 1 0 2.126445 0.086236 1.702572 14 1 0 -0.883756 -0.437287 1.973268 15 1 0 -0.903225 0.515565 -0.368792 16 1 0 0.877832 0.506890 -0.395982 17 1 0 -0.028429 -1.017478 -0.384068 18 6 0 -0.731639 2.048992 3.607671 19 6 0 -0.753121 1.996564 2.206983 20 6 0 -2.161370 1.809758 1.797974 21 8 0 -2.667697 1.802523 0.705990 22 8 0 -2.919923 1.584674 2.952844 23 6 0 -2.123634 1.854876 4.070055 24 8 0 -2.592304 1.878799 5.180477 25 1 0 -0.074385 2.512281 1.542890 26 1 0 -0.029776 2.601872 4.216287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503834 0.000000 3 C 2.540255 1.394929 0.000000 4 C 3.840640 2.460328 1.396982 0.000000 5 C 4.429942 2.928519 2.452778 1.393342 0.000000 6 H 4.201423 2.751297 2.758428 2.141973 1.086758 7 C 5.922677 4.424599 3.826967 2.528953 1.500412 8 O 6.447891 5.017608 4.127448 2.780674 2.381538 9 H 7.397235 5.955231 5.092190 3.734241 3.215545 10 H 6.351546 4.884746 4.537711 3.374846 2.130721 11 H 6.440348 4.944242 4.325848 3.038882 2.126944 12 H 4.668446 3.412432 2.139902 1.086735 2.124997 13 H 2.727433 2.132558 1.089667 2.133725 3.405447 14 H 2.195988 1.087550 2.130902 2.740766 2.712204 15 H 1.094401 2.154269 3.394818 4.569197 4.920943 16 H 1.095396 2.161712 2.715523 4.079152 4.907845 17 H 1.098814 2.146720 3.062977 4.351706 4.958532 18 C 4.199675 3.029864 3.141712 2.807106 2.236953 19 C 3.055693 2.256270 2.808757 3.132724 3.020474 20 C 3.327942 2.844597 3.850044 4.248229 3.850710 21 O 3.281610 3.329219 4.540954 5.190111 4.929270 22 O 4.429585 3.630079 4.472190 4.484502 3.656364 23 C 4.936815 3.815327 4.226094 3.839183 2.826549 24 O 6.075762 4.875928 5.153388 4.514480 3.285296 25 H 2.937096 2.525596 2.926433 3.492363 3.743197 26 H 4.942644 3.760936 3.506779 2.908338 2.472419 6 7 8 9 10 6 H 0.000000 7 C 2.179050 0.000000 8 O 3.353700 1.423391 0.000000 9 H 4.087247 1.947990 0.968581 0.000000 10 H 2.478587 1.097955 2.097193 2.308888 0.000000 11 H 2.522369 1.105122 2.091152 2.356041 1.772659 12 H 3.065493 2.704496 2.413105 3.325537 3.676422 13 H 3.828686 4.651282 4.686504 5.643767 5.433540 14 H 2.145139 4.161823 5.037009 5.910600 4.486125 15 H 4.571243 6.381459 6.986322 7.905109 6.640890 16 H 4.896003 6.354423 6.654737 7.617125 6.856090 17 H 4.614049 6.453372 7.066254 8.011886 6.943551 18 C 2.467912 3.005993 3.477612 4.201985 2.900047 19 C 3.036957 4.163550 4.620999 5.440775 4.205071 20 C 3.453061 4.956774 5.695033 6.444281 4.779554 21 O 4.446398 6.112781 6.861919 7.633048 5.956411 22 O 3.098166 4.462002 5.404654 6.015662 4.031989 23 C 2.578853 3.311698 4.162303 4.698744 2.776695 24 O 3.055812 3.247581 4.161257 4.466242 2.378629 25 H 3.929488 4.884532 5.090074 5.936034 5.034959 26 H 3.069453 2.825960 2.865232 3.523535 2.763724 11 12 13 14 15 11 H 0.000000 12 H 3.167181 0.000000 13 H 5.142607 2.420875 0.000000 14 H 4.573593 3.811655 3.067354 0.000000 15 H 6.965954 5.458827 3.695101 2.528547 0.000000 16 H 6.938175 4.709339 2.477885 3.099679 1.781285 17 H 6.812425 5.175267 3.196206 2.573954 1.765141 18 C 3.989891 3.478158 3.956066 2.979261 4.265337 19 C 5.050154 3.927769 3.492232 2.448533 2.974980 20 C 5.728518 5.178785 4.622227 2.590798 2.820060 21 O 6.833401 6.141884 5.188700 3.131324 2.434087 22 O 5.156385 5.414989 5.410575 3.032140 4.030302 23 C 4.129068 4.610584 5.176508 3.344820 4.794425 24 O 3.948249 5.170055 6.129902 4.309243 5.958673 25 H 5.803866 4.116459 3.279458 3.088730 2.885893 26 H 3.916325 3.246590 4.158903 3.872583 5.112586 16 17 18 19 20 16 H 0.000000 17 H 1.773457 0.000000 18 C 4.582326 5.082492 0.000000 19 C 3.413878 4.040195 1.401833 0.000000 20 C 3.968332 4.159809 2.318699 1.478293 0.000000 21 O 3.932401 4.013274 3.496973 2.440540 1.203682 22 O 5.176794 5.125126 2.330875 2.328302 1.399925 23 C 5.547193 5.699080 1.479571 2.317200 2.272842 24 O 6.709760 6.776875 2.442286 3.498303 3.410542 25 H 2.947462 4.021751 2.215838 1.080586 2.216780 26 H 5.146428 5.853457 1.081064 2.219668 3.319544 21 22 23 24 25 21 O 0.000000 22 O 2.271438 0.000000 23 C 3.408178 1.398301 0.000000 24 O 4.475772 2.270725 1.205513 0.000000 25 H 2.815924 3.308400 3.319362 4.469145 0.000000 26 H 4.463157 3.314201 2.227920 2.831792 2.675269 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.682590 2.106053 -0.242065 2 6 0 -1.275974 1.607662 -0.427960 3 6 0 -0.163717 2.337495 -0.008371 4 6 0 1.146600 1.858349 -0.079393 5 6 0 1.469924 0.602520 -0.589058 6 1 0 0.875053 0.196037 -1.402657 7 6 0 2.868958 0.063182 -0.533776 8 8 0 3.529034 0.599651 0.607513 9 1 0 4.405542 0.190437 0.656760 10 1 0 2.832158 -1.033852 -0.507946 11 1 0 3.391977 0.349847 -1.464136 12 1 0 1.924089 2.395391 0.457347 13 1 0 -0.340680 3.243007 0.571376 14 1 0 -1.142228 0.909653 -1.251161 15 1 0 -3.384484 1.272571 -0.140248 16 1 0 -2.768282 2.751007 0.639175 17 1 0 -2.996642 2.689758 -1.118451 18 6 0 0.293112 -0.652677 0.840470 19 6 0 -1.016026 -0.162712 0.946434 20 6 0 -1.893138 -1.095481 0.207539 21 8 0 -3.091871 -1.131427 0.104594 22 8 0 -1.077877 -2.016862 -0.460440 23 6 0 0.233749 -1.869855 0.001374 24 8 0 1.097786 -2.649863 -0.312138 25 1 0 -1.419514 0.392195 1.781265 26 1 0 1.081042 -0.535270 1.571279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9187813 0.6108123 0.3991558 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 916.9713795705 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999937 0.004457 -0.000297 0.010322 Ang= 1.29 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) = -689.100356258 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0091 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 -0.000007433 0.000053913 0.000109704 2 6 -0.000498997 0.000268347 -0.000270818 3 6 0.000445404 0.000191500 0.000586051 4 6 0.001166771 -0.000636237 -0.001012491 5 6 -0.001259359 0.000420430 -0.001186290 6 1 -0.000379147 -0.000070360 -0.000162657 7 6 0.000903737 -0.000795022 0.000909704 8 8 -0.000725852 0.000710284 0.000295036 9 1 0.000353899 0.000264377 0.000056787 10 1 -0.000401415 0.000240580 0.000165775 11 1 -0.000035640 -0.000145421 0.000032875 12 1 -0.000052344 0.000270747 -0.000026063 13 1 -0.000018318 0.000078771 -0.000005676 14 1 -0.000129539 -0.000096951 0.000094418 15 1 -0.000016662 0.000250935 0.000093992 16 1 0.000124148 -0.000225309 0.000003899 17 1 -0.000108753 -0.000149503 -0.000028224 18 6 0.000964501 -0.001798398 0.001385717 19 6 -0.000395060 0.000861376 -0.001460865 20 6 0.000907564 -0.001410063 -0.000440876 21 8 -0.000194625 0.000231880 0.000111520 22 8 -0.000480417 0.000499023 0.000883022 23 6 -0.000744475 0.000758525 0.000596912 24 8 0.000555199 -0.000130064 -0.001060357 25 1 0.000275074 0.000167258 0.000163975 26 1 -0.000248262 0.000189380 0.000164929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798398 RMS 0.000598680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465759 RMS 0.000275963 Search for a saddle point. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00187 0.00182 0.01125 0.01227 0.01397 Eigenvalues --- 0.01617 0.01843 0.02149 0.02195 0.02329 Eigenvalues --- 0.02435 0.02988 0.03130 0.03508 0.03634 Eigenvalues --- 0.03942 0.04169 0.04360 0.04665 0.05075 Eigenvalues --- 0.05524 0.05645 0.05782 0.05828 0.06538 Eigenvalues --- 0.07094 0.07562 0.07693 0.07999 0.08704 Eigenvalues --- 0.09692 0.10602 0.13731 0.14193 0.14598 Eigenvalues --- 0.15712 0.15820 0.15999 0.16000 0.16016 Eigenvalues --- 0.16326 0.16618 0.18366 0.19762 0.20438 Eigenvalues --- 0.22556 0.24957 0.30209 0.31676 0.32600 Eigenvalues --- 0.32785 0.33191 0.33382 0.33864 0.34155 Eigenvalues --- 0.34427 0.34775 0.34845 0.34945 0.35141 Eigenvalues --- 0.35856 0.35868 0.36187 0.41911 0.42539 Eigenvalues --- 0.42602 0.44196 0.45520 0.46422 0.48588 Eigenvalues --- 0.99274 1.03467 Eigenvectors required to have negative eigenvalues: D58 D57 D56 D59 R7 1 0.34589 0.33641 0.33199 -0.27379 -0.26828 D40 D39 D38 R14 D43 1 -0.23026 -0.21870 -0.21633 -0.21350 -0.18944 RFO step: Lambda0=2.353428736D-05 Lambda=-1.60065765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01310921 RMS(Int)= 0.00020209 Iteration 2 RMS(Cart)= 0.00021182 RMS(Int)= 0.00004163 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84184 -0.00018 0.00000 -0.00074 -0.00074 2.84109 R2 2.06812 0.00010 0.00000 0.00076 0.00076 2.06888 R3 2.07000 -0.00000 0.00000 -0.00016 -0.00016 2.06984 R4 2.07646 0.00015 0.00000 0.00039 0.00039 2.07684 R5 2.63603 0.00054 0.00000 0.00359 0.00360 2.63963 R6 2.05517 0.00018 0.00000 0.00075 0.00075 2.05592 R7 4.26373 -0.00028 0.00000 -0.03785 -0.03782 4.22591 R8 2.63991 -0.00045 0.00000 -0.00393 -0.00393 2.63598 R9 2.05917 -0.00000 0.00000 -0.00008 -0.00008 2.05909 R10 2.63304 0.00116 0.00000 0.00595 0.00593 2.63897 R11 2.05363 -0.00001 0.00000 -0.00031 -0.00031 2.05332 R12 2.05367 0.00040 0.00000 0.00120 0.00120 2.05488 R13 2.83537 0.00147 0.00000 0.00490 0.00486 2.84023 R14 4.22723 -0.00069 0.00000 -0.04519 -0.04520 4.18203 R15 2.68982 0.00027 0.00000 0.00038 0.00038 2.69020 R16 2.07483 0.00037 0.00000 0.00100 0.00097 2.07580 R17 2.08838 0.00014 0.00000 0.00058 0.00058 2.08896 R18 1.83035 0.00010 0.00000 -0.00005 -0.00005 1.83030 R19 4.49496 -0.00010 0.00000 -0.01638 -0.01637 4.47859 R20 2.64908 0.00098 0.00000 0.00610 0.00610 2.65518 R21 2.79598 0.00016 0.00000 0.00104 0.00105 2.79703 R22 2.04292 0.00003 0.00000 0.00025 0.00025 2.04317 R23 2.79357 -0.00012 0.00000 -0.00037 -0.00036 2.79321 R24 2.04201 0.00015 0.00000 0.00054 0.00054 2.04255 R25 2.27463 -0.00002 0.00000 0.00016 0.00016 2.27479 R26 2.64547 0.00062 0.00000 0.00106 0.00107 2.64655 R27 2.64241 -0.00035 0.00000 -0.00100 -0.00100 2.64141 R28 2.27809 -0.00111 0.00000 -0.00077 -0.00073 2.27736 A1 1.93798 -0.00017 0.00000 -0.00124 -0.00124 1.93674 A2 1.94739 0.00002 0.00000 0.00012 0.00012 1.94750 A3 1.92282 -0.00001 0.00000 -0.00052 -0.00052 1.92230 A4 1.90011 0.00009 0.00000 0.00209 0.00209 1.90220 A5 1.87074 0.00011 0.00000 -0.00129 -0.00129 1.86945 A6 1.88232 -0.00003 0.00000 0.00086 0.00086 1.88319 A7 2.13558 -0.00009 0.00000 -0.00018 -0.00020 2.13538 A8 2.00568 -0.00002 0.00000 -0.00241 -0.00243 2.00325 A9 1.86764 0.00002 0.00000 0.00113 0.00112 1.86877 A10 2.05491 0.00012 0.00000 -0.00193 -0.00195 2.05296 A11 1.70665 0.00003 0.00000 0.00260 0.00261 1.70926 A12 1.51408 -0.00004 0.00000 0.00652 0.00653 1.52061 A13 2.15693 0.00003 0.00000 -0.00259 -0.00260 2.15434 A14 2.05480 -0.00005 0.00000 0.00055 0.00055 2.05535 A15 2.05375 0.00002 0.00000 0.00148 0.00149 2.05524 A16 2.14765 -0.00023 0.00000 -0.00238 -0.00242 2.14522 A17 2.06740 0.00012 0.00000 0.00165 0.00165 2.06905 A18 2.04885 0.00009 0.00000 -0.00049 -0.00048 2.04837 A19 2.07595 -0.00009 0.00000 -0.00096 -0.00101 2.07494 A20 2.12572 0.00015 0.00000 -0.00386 -0.00382 2.12190 A21 1.72127 0.00007 0.00000 0.00308 0.00311 1.72438 A22 1.98617 -0.00002 0.00000 -0.00081 -0.00088 1.98529 A23 1.55138 0.00019 0.00000 0.00589 0.00592 1.55730 A24 1.83930 -0.00036 0.00000 0.00368 0.00359 1.84289 A25 1.90336 0.00031 0.00000 0.00087 0.00090 1.90426 A26 1.90580 -0.00009 0.00000 -0.00111 -0.00135 1.90445 A27 1.89339 -0.00006 0.00000 0.00067 0.00072 1.89411 A28 1.95332 -0.00058 0.00000 -0.00997 -0.00988 1.94343 A29 1.93668 0.00029 0.00000 0.00729 0.00726 1.94394 A30 1.87009 0.00013 0.00000 0.00244 0.00250 1.87259 A31 1.87673 0.00079 0.00000 0.00453 0.00453 1.88126 A32 2.35349 -0.00009 0.00000 0.00227 0.00195 2.35544 A33 1.92141 -0.00004 0.00000 0.00288 0.00287 1.92428 A34 1.69138 0.00032 0.00000 0.00614 0.00615 1.69754 A35 1.55843 0.00002 0.00000 0.00876 0.00878 1.56721 A36 1.86809 -0.00012 0.00000 -0.00103 -0.00106 1.86703 A37 2.20383 0.00012 0.00000 -0.00295 -0.00302 2.20082 A38 2.09666 -0.00015 0.00000 -0.00537 -0.00547 2.09119 A39 1.91325 -0.00011 0.00000 0.00029 0.00029 1.91354 A40 1.69337 -0.00011 0.00000 -0.00160 -0.00159 1.69178 A41 1.59545 0.00007 0.00000 0.00679 0.00679 1.60224 A42 1.87106 -0.00014 0.00000 -0.00062 -0.00064 1.87043 A43 2.19764 0.00003 0.00000 -0.00348 -0.00348 2.19416 A44 2.08131 0.00020 0.00000 0.00088 0.00088 2.08219 A45 2.28165 0.00017 0.00000 0.00008 0.00002 2.28167 A46 1.88415 0.00009 0.00000 0.00176 0.00170 1.88585 A47 2.11707 -0.00025 0.00000 -0.00138 -0.00143 2.11564 A48 1.89598 0.00003 0.00000 0.00084 0.00082 1.89680 A49 1.88749 0.00020 0.00000 0.00111 0.00111 1.88860 A50 2.27972 0.00005 0.00000 0.00033 0.00027 2.28000 A51 2.11577 -0.00025 0.00000 -0.00149 -0.00144 2.11433 A52 1.67542 0.00020 0.00000 -0.00439 -0.00449 1.67093 D1 -2.63591 0.00015 0.00000 0.03517 0.03517 -2.60073 D2 0.95236 0.00010 0.00000 0.04665 0.04665 0.99901 D3 -0.69525 0.00014 0.00000 0.03939 0.03940 -0.65585 D4 -0.51274 0.00015 0.00000 0.03707 0.03707 -0.47567 D5 3.07552 0.00010 0.00000 0.04854 0.04854 3.12406 D6 1.42792 0.00015 0.00000 0.04129 0.04129 1.46921 D7 1.57751 0.00012 0.00000 0.03788 0.03788 1.61539 D8 -1.11741 0.00007 0.00000 0.04936 0.04935 -1.06806 D9 -2.76502 0.00012 0.00000 0.04210 0.04210 -2.72291 D10 3.05744 0.00005 0.00000 0.00095 0.00095 3.05839 D11 0.12193 0.00009 0.00000 0.00396 0.00396 0.12590 D12 -0.54267 0.00006 0.00000 -0.01093 -0.01093 -0.55360 D13 2.80501 0.00011 0.00000 -0.00792 -0.00792 2.79709 D14 1.03536 0.00005 0.00000 -0.00240 -0.00240 1.03296 D15 -1.90014 0.00009 0.00000 0.00061 0.00061 -1.89953 D16 -3.11672 -0.00014 0.00000 -0.00043 -0.00044 -3.11717 D17 1.22708 0.00008 0.00000 0.00085 0.00086 1.22794 D18 -0.86214 -0.00012 0.00000 -0.00094 -0.00093 -0.86308 D19 -0.89399 -0.00023 0.00000 0.00109 0.00107 -0.89291 D20 -2.83337 0.00000 0.00000 0.00238 0.00238 -2.83100 D21 1.36059 -0.00020 0.00000 0.00059 0.00058 1.36118 D22 1.15790 -0.00011 0.00000 -0.00002 -0.00003 1.15787 D23 -0.78148 0.00012 0.00000 0.00126 0.00127 -0.78021 D24 -2.87070 -0.00009 0.00000 -0.00053 -0.00052 -2.87122 D25 0.00929 0.00007 0.00000 -0.00231 -0.00230 0.00699 D26 -2.91687 0.00017 0.00000 0.00450 0.00453 -2.91234 D27 2.94491 0.00002 0.00000 -0.00542 -0.00542 2.93949 D28 0.01875 0.00012 0.00000 0.00140 0.00141 0.02016 D29 0.58626 0.00007 0.00000 0.01212 0.01214 0.59840 D30 -3.03888 0.00016 0.00000 -0.00147 -0.00141 -3.04029 D31 -1.04598 -0.00017 0.00000 0.00374 0.00372 -1.04226 D32 -2.76862 -0.00002 0.00000 0.00562 0.00564 -2.76299 D33 -0.11058 0.00006 0.00000 -0.00797 -0.00792 -0.11849 D34 1.88232 -0.00027 0.00000 -0.00276 -0.00278 1.87954 D35 0.51949 0.00047 0.00000 -0.00748 -0.00749 0.51200 D36 2.65880 -0.00011 0.00000 -0.01993 -0.01993 2.63886 D37 -1.59180 -0.00004 0.00000 -0.01726 -0.01730 -1.60910 D38 -3.08291 0.00053 0.00000 -0.02042 -0.02038 -3.10329 D39 -0.94360 -0.00004 0.00000 -0.03287 -0.03282 -0.97642 D40 1.08899 0.00003 0.00000 -0.03020 -0.03019 1.05880 D41 -1.41261 0.00057 0.00000 -0.01224 -0.01222 -1.42483 D42 0.72670 -0.00000 0.00000 -0.02468 -0.02466 0.70204 D43 2.75929 0.00007 0.00000 -0.02201 -0.02203 2.73726 D44 0.85281 0.00002 0.00000 0.00202 0.00203 0.85483 D45 2.79027 0.00002 0.00000 0.00436 0.00437 2.79464 D46 -1.39369 -0.00011 0.00000 0.00045 0.00045 -1.39324 D47 -1.22621 0.00008 0.00000 0.00184 0.00186 -1.22435 D48 0.71125 0.00007 0.00000 0.00418 0.00420 0.71546 D49 2.81048 -0.00006 0.00000 0.00028 0.00029 2.81077 D50 3.06015 0.00008 0.00000 0.00057 0.00063 3.06078 D51 -1.28557 0.00007 0.00000 0.00291 0.00297 -1.28260 D52 0.81365 -0.00006 0.00000 -0.00099 -0.00094 0.81271 D53 3.07319 -0.00022 0.00000 -0.01346 -0.01355 3.05964 D54 0.96268 0.00006 0.00000 -0.00624 -0.00616 0.95652 D55 -1.12537 0.00009 0.00000 -0.00761 -0.00760 -1.13297 D56 -0.12370 -0.00016 0.00000 0.04781 0.04782 -0.07588 D57 1.98539 -0.00021 0.00000 0.04171 0.04173 2.02712 D58 -2.17106 -0.00011 0.00000 0.04626 0.04631 -2.12475 D59 -0.20764 0.00009 0.00000 -0.04140 -0.04138 -0.24902 D60 0.02799 0.00010 0.00000 -0.00221 -0.00220 0.02579 D61 1.84761 -0.00013 0.00000 -0.00419 -0.00417 1.84344 D62 -1.83758 0.00009 0.00000 -0.00969 -0.00968 -1.84726 D63 -1.79137 -0.00019 0.00000 -0.00992 -0.00992 -1.80129 D64 0.02825 -0.00042 0.00000 -0.01190 -0.01189 0.01636 D65 2.62624 -0.00021 0.00000 -0.01741 -0.01740 2.60884 D66 1.85356 0.00017 0.00000 0.01052 0.01051 1.86407 D67 -2.61000 -0.00006 0.00000 0.00853 0.00854 -2.60146 D68 -0.01201 0.00016 0.00000 0.00303 0.00303 -0.00898 D69 -1.89883 0.00021 0.00000 -0.00030 -0.00030 -1.89913 D70 1.22063 0.00009 0.00000 -0.00314 -0.00316 1.21747 D71 0.08238 0.00026 0.00000 0.00491 0.00490 0.08728 D72 -3.08135 0.00014 0.00000 0.00206 0.00204 -3.07930 D73 2.75760 0.00001 0.00000 -0.01330 -0.01326 2.74434 D74 -0.40612 -0.00011 0.00000 -0.01614 -0.01612 -0.42224 D75 -1.26953 -0.00020 0.00000 -0.00497 -0.00498 -1.27450 D76 1.84447 0.00029 0.00000 0.01459 0.01460 1.85906 D77 3.03970 0.00000 0.00000 -0.00449 -0.00451 3.03520 D78 -0.12949 0.00049 0.00000 0.01507 0.01507 -0.11442 D79 0.39889 -0.00015 0.00000 0.00214 0.00215 0.40103 D80 -2.77031 0.00035 0.00000 0.02170 0.02172 -2.74858 D81 0.18272 -0.00031 0.00000 -0.01188 -0.01189 0.17083 D82 -2.98335 0.00013 0.00000 0.00549 0.00547 -2.97788 D83 -0.16544 0.00005 0.00000 0.00461 0.00461 -0.16083 D84 2.99580 0.00016 0.00000 0.00711 0.00712 3.00292 D85 -0.63119 0.00028 0.00000 0.01696 0.01694 -0.61426 D86 2.48581 0.00015 0.00000 0.01383 0.01380 2.49961 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.078871 0.001800 NO RMS Displacement 0.013116 0.001200 NO Predicted change in Energy=-7.004357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010782 0.016677 0.009734 2 6 0 0.005477 -0.004426 1.512938 3 6 0 1.193506 -0.025385 2.247303 4 6 0 1.238022 0.051565 3.639367 5 6 0 0.091707 0.149033 4.430966 6 1 0 -0.811842 -0.365386 4.112532 7 6 0 0.176835 0.359276 5.916735 8 8 0 1.365969 1.081753 6.217736 9 1 0 1.364548 1.271422 7.167536 10 1 0 -0.716780 0.901066 6.255181 11 1 0 0.169317 -0.628836 6.412264 12 1 0 2.193747 0.245890 4.118389 13 1 0 2.129314 0.094854 1.702246 14 1 0 -0.879371 -0.439794 1.972424 15 1 0 -0.886577 0.556239 -0.365033 16 1 0 0.894420 0.480652 -0.396530 17 1 0 -0.070166 -1.008257 -0.382473 18 6 0 -0.727687 2.033567 3.609601 19 6 0 -0.750561 1.982883 2.205642 20 6 0 -2.158427 1.789794 1.798923 21 8 0 -2.667340 1.785590 0.708032 22 8 0 -2.919295 1.578938 2.955641 23 6 0 -2.121683 1.848440 4.071416 24 8 0 -2.591015 1.875869 5.181059 25 1 0 -0.076171 2.508235 1.544215 26 1 0 -0.030863 2.596046 4.215440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503440 0.000000 3 C 2.541416 1.396834 0.000000 4 C 3.838615 2.458455 1.394900 0.000000 5 C 4.424400 2.923332 2.452094 1.396483 0.000000 6 H 4.197692 2.748852 2.759728 2.144685 1.087395 7 C 5.919902 4.422112 3.827050 2.531246 1.502983 8 O 6.447412 5.016557 4.125510 2.779504 2.384587 9 H 7.395948 5.953935 5.091134 3.735242 3.220046 10 H 6.347140 4.881643 4.535481 3.374223 2.132362 11 H 6.437509 4.941672 4.331283 3.048611 2.129940 12 H 4.668354 3.411680 2.138933 1.086570 2.127359 13 H 2.729601 2.134568 1.089624 2.132771 3.405978 14 H 2.194303 1.087946 2.131692 2.739249 2.708162 15 H 1.094804 2.153342 3.389592 4.561123 4.911666 16 H 1.095314 2.161386 2.708390 4.073161 4.905001 17 H 1.099019 2.146155 3.078738 4.360020 4.953253 18 C 4.188179 3.014455 3.128277 2.791635 2.213033 19 C 3.038956 2.236254 2.795402 3.120901 3.004079 20 C 3.310215 2.825508 3.838147 4.236100 3.831821 21 O 3.267105 3.316019 4.533775 5.181835 4.914356 22 O 4.424758 3.625290 4.471099 4.481477 3.645182 23 C 4.930367 3.808376 4.222450 3.834455 2.813602 24 O 6.070980 4.871590 5.152115 4.512917 3.277438 25 H 2.926904 2.514182 2.919870 3.485971 3.731936 26 H 4.933712 3.750639 3.499220 2.901089 2.459542 6 7 8 9 10 6 H 0.000000 7 C 2.181231 0.000000 8 O 3.356926 1.423592 0.000000 9 H 4.092537 1.951198 0.968554 0.000000 10 H 2.490760 1.098467 2.090907 2.302495 0.000000 11 H 2.514130 1.105428 2.096648 2.368542 1.774949 12 H 3.067125 2.704596 2.406479 3.322135 3.669646 13 H 3.830365 4.652312 4.684689 5.642567 5.429497 14 H 2.142466 4.160730 5.037790 5.912074 4.490696 15 H 4.572042 6.374187 6.977319 7.894216 6.631363 16 H 4.894767 6.355075 6.658242 7.619805 6.856965 17 H 4.600917 6.450673 7.070600 8.016107 6.937008 18 C 2.452549 2.990699 3.477314 4.197286 2.877807 19 C 3.025615 4.155524 4.624785 5.440611 4.191686 20 C 3.436696 4.945322 5.696367 6.442210 4.767224 21 O 4.433981 6.103629 6.864386 7.631885 5.946253 22 O 3.091949 4.454400 5.408507 6.015475 4.024618 23 C 2.572625 3.302423 4.166319 4.698161 2.764073 24 O 3.054575 3.240720 4.166898 4.467430 2.369965 25 H 3.923666 4.878624 5.094744 5.935243 5.018623 26 H 3.064408 2.817922 2.872875 3.523730 2.739340 11 12 13 14 15 11 H 0.000000 12 H 3.182031 0.000000 13 H 5.152629 2.421716 0.000000 14 H 4.565925 3.810431 3.067740 0.000000 15 H 6.960681 5.448467 3.685393 2.540834 0.000000 16 H 6.936599 4.704025 2.465495 3.099273 1.782879 17 H 6.809535 5.191912 3.224999 2.554115 1.764789 18 C 3.968366 3.462575 3.944497 2.969995 4.243284 19 C 5.036161 3.917231 3.480193 2.437282 2.943159 20 C 5.705356 5.167686 4.611604 2.576267 2.796778 21 O 6.812807 6.134441 5.182175 3.122155 2.415344 22 O 5.134397 5.410379 5.409432 3.033692 4.025510 23 C 4.106720 4.603619 5.172910 3.344417 4.783027 24 O 3.925411 5.165273 6.128267 4.311306 5.950266 25 H 5.796497 4.110608 3.273155 3.085347 2.848205 26 H 3.907170 3.237521 4.151923 3.868774 5.086629 16 17 18 19 20 16 H 0.000000 17 H 1.774112 0.000000 18 C 4.592587 5.061786 0.000000 19 C 3.425487 4.013502 1.405059 0.000000 20 C 3.981675 4.116845 2.320560 1.478103 0.000000 21 O 3.950829 3.967379 3.498978 2.440451 1.203766 22 O 5.194969 5.094519 2.331845 2.330038 1.400492 23 C 5.561497 5.675083 1.480125 2.319301 2.273546 24 O 6.723420 6.754684 2.442610 3.500261 3.410775 25 H 2.969785 4.009723 2.217116 1.080872 2.217391 26 H 5.157645 5.842375 1.081197 2.221086 3.319055 21 22 23 24 25 21 O 0.000000 22 O 2.271108 0.000000 23 C 3.407937 1.397773 0.000000 24 O 4.474588 2.269013 1.205128 0.000000 25 H 2.817015 3.307427 3.317558 4.466650 0.000000 26 H 4.462035 3.311290 2.225126 2.829391 2.673052 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.687267 2.093220 -0.238960 2 6 0 -1.279717 1.598376 -0.424069 3 6 0 -0.167832 2.335222 -0.009443 4 6 0 1.140919 1.858079 -0.081900 5 6 0 1.461559 0.595859 -0.586039 6 1 0 0.868780 0.190193 -1.402418 7 6 0 2.864865 0.060286 -0.532629 8 8 0 3.532486 0.614485 0.595980 9 1 0 4.406484 0.201291 0.655102 10 1 0 2.829582 -1.036242 -0.477759 11 1 0 3.378203 0.325764 -1.474954 12 1 0 1.919657 2.394790 0.453024 13 1 0 -0.346316 3.241359 0.568780 14 1 0 -1.145334 0.904836 -1.251457 15 1 0 -3.380539 1.258027 -0.096054 16 1 0 -2.766329 2.772420 0.616697 17 1 0 -3.017638 2.638120 -1.134382 18 6 0 0.298461 -0.641078 0.833364 19 6 0 -1.015048 -0.153738 0.940071 20 6 0 -1.888812 -1.089017 0.200762 21 8 0 -3.087681 -1.131392 0.100916 22 8 0 -1.072648 -2.020883 -0.452599 23 6 0 0.238461 -1.867602 0.007042 24 8 0 1.102324 -2.649347 -0.301099 25 1 0 -1.418088 0.395396 1.779293 26 1 0 1.082159 -0.526503 1.569351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9227277 0.6118806 0.3997807 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.9159637151 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001422 -0.000323 -0.000919 Ang= 0.20 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) = -689.100466549 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0091 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 -0.000079311 -0.000202528 -0.000217486 2 6 -0.001869754 0.001533294 0.000242421 3 6 0.001245666 0.000013948 0.001649316 4 6 0.001160595 -0.000703724 -0.001619762 5 6 -0.001755632 0.002023182 -0.001012469 6 1 0.000180395 -0.000403903 0.000221758 7 6 -0.000119518 0.000729853 0.000619978 8 8 0.000052103 -0.000085348 -0.000302863 9 1 -0.000079611 -0.000018251 -0.000005003 10 1 -0.000698284 -0.000922194 -0.000007215 11 1 0.000519506 0.000306869 0.000023466 12 1 0.000026719 -0.000054443 0.000051808 13 1 -0.000021231 -0.000106865 -0.000035407 14 1 0.000212347 -0.000420350 -0.000046055 15 1 0.000139313 -0.000002907 -0.000019426 16 1 0.000032089 -0.000035961 -0.000033760 17 1 0.000026031 0.000054835 0.000014935 18 6 0.001329349 -0.002786728 0.002598800 19 6 0.000326582 -0.001556851 -0.002022964 20 6 -0.000148396 0.002145400 -0.000288669 21 8 0.000065353 -0.000694461 0.000064680 22 8 0.000170269 -0.000526386 0.000380721 23 6 -0.000778237 0.000703631 0.000080748 24 8 0.000458434 0.000097830 -0.000372547 25 1 -0.000104728 0.000286486 0.000141220 26 1 -0.000290048 0.000625571 -0.000106223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786728 RMS 0.000853513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449281 RMS 0.000290480 Search for a saddle point. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00586 0.00128 0.01154 0.01283 0.01422 Eigenvalues --- 0.01617 0.01828 0.02148 0.02200 0.02328 Eigenvalues --- 0.02440 0.02978 0.03129 0.03507 0.03631 Eigenvalues --- 0.04057 0.04178 0.04260 0.04664 0.05077 Eigenvalues --- 0.05571 0.05647 0.05782 0.05822 0.06538 Eigenvalues --- 0.07095 0.07568 0.07693 0.08001 0.08705 Eigenvalues --- 0.09698 0.10608 0.13730 0.14207 0.14613 Eigenvalues --- 0.15708 0.15818 0.15998 0.16000 0.16017 Eigenvalues --- 0.16330 0.16709 0.18401 0.19835 0.20438 Eigenvalues --- 0.22565 0.24980 0.30236 0.31677 0.32610 Eigenvalues --- 0.32780 0.33189 0.33382 0.33865 0.34155 Eigenvalues --- 0.34428 0.34775 0.34845 0.34945 0.35141 Eigenvalues --- 0.35856 0.35868 0.36168 0.41910 0.42539 Eigenvalues --- 0.42602 0.44190 0.45474 0.46368 0.48588 Eigenvalues --- 0.99278 1.03467 Eigenvectors required to have negative eigenvalues: R14 R7 D58 D57 D56 1 -0.33286 -0.32288 0.28291 0.27821 0.26904 D38 D40 D39 D59 D41 1 -0.22116 -0.21858 -0.20824 -0.20595 -0.15287 RFO step: Lambda0=1.664437948D-04 Lambda=-2.11016009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02268490 RMS(Int)= 0.00056667 Iteration 2 RMS(Cart)= 0.00066440 RMS(Int)= 0.00013403 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84109 0.00025 0.00000 -0.00065 -0.00065 2.84044 R2 2.06888 -0.00011 0.00000 0.00059 0.00059 2.06947 R3 2.06984 0.00002 0.00000 -0.00011 -0.00011 2.06973 R4 2.07684 -0.00006 0.00000 -0.00011 -0.00011 2.07673 R5 2.63963 0.00132 0.00000 -0.00355 -0.00353 2.63610 R6 2.05592 -0.00002 0.00000 -0.00037 -0.00037 2.05555 R7 4.22591 -0.00081 0.00000 0.04963 0.04969 4.27560 R8 2.63598 -0.00117 0.00000 0.00381 0.00379 2.63977 R9 2.05909 -0.00001 0.00000 -0.00010 -0.00010 2.05899 R10 2.63897 0.00121 0.00000 -0.00327 -0.00331 2.63566 R11 2.05332 0.00004 0.00000 0.00044 0.00044 2.05376 R12 2.05488 -0.00002 0.00000 -0.00030 -0.00030 2.05458 R13 2.84023 0.00040 0.00000 0.00077 0.00063 2.84086 R14 4.18203 -0.00145 0.00000 0.02204 0.02204 4.20407 R15 2.69020 -0.00014 0.00000 0.00069 0.00069 2.69089 R16 2.07580 -0.00003 0.00000 0.00006 -0.00004 2.07576 R17 2.08896 -0.00027 0.00000 -0.00073 -0.00073 2.08822 R18 1.83030 -0.00001 0.00000 0.00020 0.00020 1.83050 R19 4.47859 -0.00020 0.00000 0.02297 0.02297 4.50155 R20 2.65518 0.00141 0.00000 -0.00430 -0.00430 2.65088 R21 2.79703 0.00022 0.00000 0.00117 0.00115 2.79818 R22 2.04317 0.00008 0.00000 -0.00003 -0.00003 2.04314 R23 2.79321 -0.00006 0.00000 -0.00179 -0.00174 2.79147 R24 2.04255 -0.00001 0.00000 -0.00044 -0.00044 2.04211 R25 2.27479 -0.00008 0.00000 0.00020 0.00020 2.27499 R26 2.64655 0.00032 0.00000 0.00046 0.00050 2.64704 R27 2.64141 -0.00016 0.00000 -0.00032 -0.00034 2.64107 R28 2.27736 -0.00048 0.00000 -0.00091 -0.00079 2.27657 A1 1.93674 0.00009 0.00000 -0.00007 -0.00007 1.93667 A2 1.94750 0.00001 0.00000 0.00069 0.00069 1.94819 A3 1.92230 -0.00001 0.00000 -0.00002 -0.00002 1.92227 A4 1.90220 -0.00005 0.00000 0.00138 0.00138 1.90358 A5 1.86945 -0.00001 0.00000 -0.00306 -0.00306 1.86638 A6 1.88319 -0.00003 0.00000 0.00097 0.00097 1.88416 A7 2.13538 -0.00021 0.00000 0.00358 0.00355 2.13893 A8 2.00325 0.00004 0.00000 0.00050 0.00048 2.00372 A9 1.86877 0.00007 0.00000 0.00215 0.00217 1.87093 A10 2.05296 0.00005 0.00000 0.00222 0.00216 2.05512 A11 1.70926 0.00013 0.00000 -0.00660 -0.00661 1.70265 A12 1.52061 0.00009 0.00000 -0.01007 -0.01005 1.51056 A13 2.15434 -0.00006 0.00000 0.00140 0.00138 2.15572 A14 2.05535 -0.00001 0.00000 -0.00039 -0.00039 2.05495 A15 2.05524 0.00008 0.00000 -0.00046 -0.00045 2.05479 A16 2.14522 -0.00022 0.00000 0.00181 0.00173 2.14695 A17 2.06905 0.00012 0.00000 -0.00176 -0.00173 2.06732 A18 2.04837 0.00010 0.00000 0.00019 0.00024 2.04861 A19 2.07494 -0.00005 0.00000 0.00071 0.00064 2.07558 A20 2.12190 -0.00004 0.00000 0.00069 0.00090 2.12280 A21 1.72438 0.00030 0.00000 -0.00212 -0.00210 1.72228 A22 1.98529 -0.00003 0.00000 0.00320 0.00306 1.98835 A23 1.55730 0.00026 0.00000 -0.00030 -0.00015 1.55715 A24 1.84289 -0.00031 0.00000 -0.00697 -0.00727 1.83562 A25 1.90426 -0.00023 0.00000 -0.00306 -0.00290 1.90136 A26 1.90445 0.00005 0.00000 0.00446 0.00370 1.90815 A27 1.89411 0.00008 0.00000 0.00020 0.00040 1.89451 A28 1.94343 0.00022 0.00000 0.00308 0.00343 1.94687 A29 1.94394 -0.00011 0.00000 -0.00438 -0.00449 1.93945 A30 1.87259 -0.00000 0.00000 -0.00012 -0.00001 1.87257 A31 1.88126 -0.00014 0.00000 -0.00084 -0.00084 1.88042 A32 2.35544 -0.00001 0.00000 -0.00716 -0.00816 2.34729 A33 1.92428 -0.00005 0.00000 0.00151 0.00147 1.92575 A34 1.69754 0.00040 0.00000 0.00079 0.00087 1.69841 A35 1.56721 0.00007 0.00000 -0.00762 -0.00764 1.55957 A36 1.86703 -0.00025 0.00000 -0.00066 -0.00061 1.86642 A37 2.20082 0.00002 0.00000 0.00250 0.00253 2.20335 A38 2.09119 0.00003 0.00000 0.00137 0.00126 2.09245 A39 1.91354 -0.00023 0.00000 -0.00489 -0.00490 1.90864 A40 1.69178 0.00030 0.00000 -0.00183 -0.00176 1.69003 A41 1.60224 0.00013 0.00000 -0.00779 -0.00780 1.59445 A42 1.87043 -0.00010 0.00000 0.00225 0.00219 1.87261 A43 2.19416 0.00006 0.00000 0.00362 0.00358 2.19774 A44 2.08219 -0.00006 0.00000 0.00241 0.00236 2.08455 A45 2.28167 0.00011 0.00000 0.00030 0.00026 2.28193 A46 1.88585 -0.00003 0.00000 -0.00097 -0.00094 1.88492 A47 2.11564 -0.00008 0.00000 0.00059 0.00055 2.11618 A48 1.89680 0.00026 0.00000 -0.00023 -0.00026 1.89654 A49 1.88860 0.00006 0.00000 -0.00029 -0.00028 1.88832 A50 2.28000 -0.00005 0.00000 -0.00018 -0.00039 2.27960 A51 2.11433 -0.00001 0.00000 0.00053 0.00073 2.11506 A52 1.67093 -0.00010 0.00000 0.00529 0.00498 1.67591 D1 -2.60073 -0.00008 0.00000 0.05931 0.05932 -2.54142 D2 0.99901 0.00017 0.00000 0.04401 0.04401 1.04302 D3 -0.65585 0.00001 0.00000 0.05440 0.05439 -0.60146 D4 -0.47567 -0.00008 0.00000 0.06151 0.06152 -0.41415 D5 3.12406 0.00017 0.00000 0.04621 0.04621 -3.11291 D6 1.46921 0.00002 0.00000 0.05661 0.05660 1.52581 D7 1.61539 -0.00012 0.00000 0.06316 0.06317 1.67856 D8 -1.06806 0.00013 0.00000 0.04786 0.04786 -1.02020 D9 -2.72291 -0.00003 0.00000 0.05826 0.05825 -2.66467 D10 3.05839 0.00010 0.00000 0.00081 0.00078 3.05917 D11 0.12590 0.00008 0.00000 -0.00227 -0.00226 0.12364 D12 -0.55360 -0.00016 0.00000 0.01612 0.01612 -0.53749 D13 2.79709 -0.00018 0.00000 0.01304 0.01307 2.81016 D14 1.03296 0.00002 0.00000 0.00151 0.00151 1.03446 D15 -1.89953 -0.00000 0.00000 -0.00156 -0.00154 -1.90107 D16 -3.11717 0.00000 0.00000 -0.00651 -0.00654 -3.12371 D17 1.22794 0.00004 0.00000 -0.00688 -0.00688 1.22105 D18 -0.86308 0.00005 0.00000 -0.00789 -0.00788 -0.87096 D19 -0.89291 -0.00015 0.00000 -0.00487 -0.00493 -0.89784 D20 -2.83100 -0.00010 0.00000 -0.00523 -0.00527 -2.83627 D21 1.36118 -0.00009 0.00000 -0.00625 -0.00627 1.35491 D22 1.15787 -0.00008 0.00000 -0.00405 -0.00406 1.15381 D23 -0.78021 -0.00003 0.00000 -0.00442 -0.00440 -0.78462 D24 -2.87122 -0.00003 0.00000 -0.00543 -0.00540 -2.87663 D25 0.00699 0.00003 0.00000 0.00262 0.00268 0.00966 D26 -2.91234 0.00004 0.00000 0.00135 0.00142 -2.91092 D27 2.93949 0.00004 0.00000 0.00570 0.00573 2.94522 D28 0.02016 0.00005 0.00000 0.00443 0.00447 0.02463 D29 0.59840 0.00033 0.00000 -0.00977 -0.00969 0.58871 D30 -3.04029 0.00005 0.00000 0.00167 0.00184 -3.03845 D31 -1.04226 -0.00014 0.00000 -0.00836 -0.00845 -1.05071 D32 -2.76299 0.00031 0.00000 -0.00875 -0.00868 -2.77167 D33 -0.11849 0.00003 0.00000 0.00269 0.00285 -0.11565 D34 1.87954 -0.00015 0.00000 -0.00734 -0.00744 1.87209 D35 0.51200 0.00014 0.00000 0.03453 0.03455 0.54655 D36 2.63886 0.00030 0.00000 0.03918 0.03927 2.67813 D37 -1.60910 0.00037 0.00000 0.04160 0.04151 -1.56758 D38 -3.10329 -0.00013 0.00000 0.04482 0.04495 -3.05834 D39 -0.97642 0.00003 0.00000 0.04947 0.04967 -0.92676 D40 1.05880 0.00009 0.00000 0.05189 0.05191 1.11071 D41 -1.42483 0.00001 0.00000 0.04223 0.04232 -1.38251 D42 0.70204 0.00017 0.00000 0.04688 0.04704 0.74908 D43 2.73726 0.00024 0.00000 0.04930 0.04928 2.78654 D44 0.85483 0.00007 0.00000 -0.00196 -0.00195 0.85288 D45 2.79464 -0.00004 0.00000 -0.00191 -0.00182 2.79281 D46 -1.39324 0.00002 0.00000 -0.00157 -0.00159 -1.39483 D47 -1.22435 0.00006 0.00000 -0.00247 -0.00243 -1.22678 D48 0.71546 -0.00005 0.00000 -0.00243 -0.00230 0.71316 D49 2.81077 0.00001 0.00000 -0.00209 -0.00207 2.80870 D50 3.06078 0.00004 0.00000 -0.00494 -0.00477 3.05601 D51 -1.28260 -0.00007 0.00000 -0.00490 -0.00464 -1.28724 D52 0.81271 -0.00001 0.00000 -0.00456 -0.00441 0.80830 D53 3.05964 0.00004 0.00000 0.00077 0.00046 3.06010 D54 0.95652 -0.00001 0.00000 -0.00472 -0.00442 0.95211 D55 -1.13297 -0.00008 0.00000 -0.00369 -0.00368 -1.13665 D56 -0.07588 -0.00025 0.00000 -0.08670 -0.08658 -0.16246 D57 2.02712 -0.00036 0.00000 -0.08563 -0.08556 1.94157 D58 -2.12475 -0.00037 0.00000 -0.08924 -0.08901 -2.21377 D59 -0.24902 0.00018 0.00000 0.07623 0.07613 -0.17289 D60 0.02579 0.00011 0.00000 0.00438 0.00441 0.03020 D61 1.84344 0.00032 0.00000 0.00130 0.00138 1.84482 D62 -1.84726 0.00009 0.00000 0.01711 0.01718 -1.83008 D63 -1.80129 -0.00020 0.00000 0.00316 0.00309 -1.79820 D64 0.01636 -0.00000 0.00000 0.00008 0.00006 0.01642 D65 2.60884 -0.00023 0.00000 0.01589 0.01586 2.62470 D66 1.86407 0.00018 0.00000 -0.00329 -0.00331 1.86076 D67 -2.60146 0.00039 0.00000 -0.00637 -0.00634 -2.60780 D68 -0.00898 0.00016 0.00000 0.00944 0.00946 0.00048 D69 -1.89913 0.00014 0.00000 -0.00207 -0.00208 -1.90121 D70 1.21747 0.00003 0.00000 0.00092 0.00093 1.21841 D71 0.08728 0.00018 0.00000 -0.00031 -0.00031 0.08696 D72 -3.07930 0.00007 0.00000 0.00269 0.00270 -3.07660 D73 2.74434 -0.00017 0.00000 0.00611 0.00611 2.75045 D74 -0.42224 -0.00028 0.00000 0.00911 0.00912 -0.41312 D75 -1.27450 0.00020 0.00000 0.00593 0.00592 -1.26858 D76 1.85906 -0.00031 0.00000 -0.00515 -0.00512 1.85394 D77 3.03520 0.00035 0.00000 0.01132 0.01132 3.04652 D78 -0.11442 -0.00015 0.00000 0.00025 0.00028 -0.11415 D79 0.40103 0.00052 0.00000 -0.00374 -0.00373 0.39731 D80 -2.74858 0.00001 0.00000 -0.01481 -0.01477 -2.76335 D81 0.17083 0.00031 0.00000 -0.00057 -0.00059 0.17023 D82 -2.97788 -0.00013 0.00000 -0.01038 -0.01038 -2.98826 D83 -0.16083 -0.00031 0.00000 0.00053 0.00055 -0.16027 D84 3.00292 -0.00021 0.00000 -0.00212 -0.00210 3.00082 D85 -0.61426 0.00035 0.00000 -0.01624 -0.01642 -0.63068 D86 2.49961 0.00023 0.00000 -0.01293 -0.01309 2.48651 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.117449 0.001800 NO RMS Displacement 0.022763 0.001200 NO Predicted change in Energy=-2.555803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009407 0.007561 0.005798 2 6 0 0.009976 -0.012575 1.508634 3 6 0 1.195373 -0.027875 2.243840 4 6 0 1.239369 0.049220 3.637924 5 6 0 0.095169 0.138015 4.430517 6 1 0 -0.808009 -0.375069 4.109425 7 6 0 0.179936 0.350824 5.916280 8 8 0 1.340170 1.123454 6.207070 9 1 0 1.338082 1.313031 7.156995 10 1 0 -0.734618 0.849457 6.264908 11 1 0 0.224676 -0.636383 6.410785 12 1 0 2.194883 0.249422 4.115469 13 1 0 2.131348 0.093985 1.699538 14 1 0 -0.878167 -0.437771 1.970813 15 1 0 -0.855615 0.594087 -0.367293 16 1 0 0.919299 0.418501 -0.404347 17 1 0 -0.130001 -1.012562 -0.384735 18 6 0 -0.730579 2.036648 3.616513 19 6 0 -0.751894 1.997529 2.214437 20 6 0 -2.157475 1.807454 1.801785 21 8 0 -2.661583 1.802064 0.708556 22 8 0 -2.921120 1.586932 2.955186 23 6 0 -2.125840 1.847045 4.074622 24 8 0 -2.596852 1.867589 5.183248 25 1 0 -0.070375 2.516042 1.555307 26 1 0 -0.032441 2.589080 4.230009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503095 0.000000 3 C 2.541964 1.394965 0.000000 4 C 3.841030 2.459492 1.396907 0.000000 5 C 4.427876 2.927001 2.453472 1.394734 0.000000 6 H 4.198086 2.750385 2.759437 2.143383 1.087237 7 C 5.923468 4.425866 3.829013 2.530666 1.503318 8 O 6.443784 5.013510 4.129616 2.786513 2.382700 9 H 7.393212 5.951897 5.094849 3.740431 3.218567 10 H 6.356979 4.890774 4.545720 3.382019 2.135343 11 H 6.441530 4.946344 4.321570 3.031240 2.130241 12 H 4.669774 3.411459 2.139839 1.086801 2.126138 13 H 2.731127 2.132608 1.089570 2.134237 3.406788 14 H 2.194162 1.087750 2.131226 2.738681 2.707222 15 H 1.095116 2.153228 3.378077 4.552758 4.912329 16 H 1.095256 2.161525 2.699696 4.071703 4.912613 17 H 1.098959 2.145790 3.104131 4.379993 4.955924 18 C 4.204110 3.031648 3.139391 2.798397 2.224696 19 C 3.064204 2.262548 2.809800 3.128475 3.014353 20 C 3.328570 2.845398 3.847783 4.242799 3.843392 21 O 3.278437 3.327201 4.536726 5.183733 4.921559 22 O 4.435242 3.638992 4.478742 4.487802 3.657044 23 C 4.941489 3.821543 4.230549 3.840249 2.824947 24 O 6.079520 4.881942 5.158864 4.517863 3.287098 25 H 2.949096 2.530324 2.923646 3.483954 3.734870 26 H 4.950629 3.765142 3.507257 2.901544 2.462562 6 7 8 9 10 6 H 0.000000 7 C 2.183501 0.000000 8 O 3.355646 1.423959 0.000000 9 H 4.091829 1.951030 0.968659 0.000000 10 H 2.480112 1.098446 2.093601 2.303650 0.000000 11 H 2.535937 1.105041 2.093527 2.365738 1.774611 12 H 3.067146 2.704295 2.422656 3.334104 3.682677 13 H 3.829802 4.653481 4.690801 5.647935 5.443078 14 H 2.140681 4.160308 5.030340 5.905383 4.485177 15 H 4.580670 6.372976 6.951544 7.870457 6.638219 16 H 4.897702 6.364083 6.662201 7.625579 6.884775 17 H 4.589507 6.454275 7.083493 8.027537 6.931842 18 C 2.462790 2.993320 3.439900 4.163891 2.902316 19 C 3.036997 4.157353 4.591499 5.409752 4.210070 20 C 3.451039 4.951194 5.666384 6.414175 4.781396 21 O 4.443147 6.107431 6.834340 7.603870 5.957660 22 O 3.105955 4.462352 5.380350 5.989242 4.034715 23 C 2.583733 3.308621 4.133296 4.667434 2.779934 24 O 3.063098 3.247839 4.135467 4.436994 2.382120 25 H 3.927613 4.875336 5.056465 5.899991 5.039749 26 H 3.066305 2.810410 2.817959 3.474749 2.767699 11 12 13 14 15 11 H 0.000000 12 H 3.151959 0.000000 13 H 5.134655 2.421759 0.000000 14 H 4.579198 3.809911 3.068148 0.000000 15 H 6.973050 5.433184 3.666585 2.555774 0.000000 16 H 6.931183 4.699408 2.449634 3.099269 1.783963 17 H 6.815160 5.220108 3.268385 2.537469 1.762993 18 C 3.983160 3.464312 3.954662 2.975375 4.238788 19 C 5.049804 3.918329 3.493091 2.450711 2.940363 20 C 5.734968 5.169489 4.619571 2.589640 2.805708 21 O 6.840463 6.132130 5.183799 3.129014 2.424496 22 O 5.174971 5.413749 5.415993 3.040077 4.036201 23 C 4.141255 4.606811 5.180530 3.347100 4.786855 24 O 3.967082 5.169076 6.134964 4.311415 5.955016 25 H 5.796594 4.101633 3.276392 3.090337 2.829647 26 H 3.901988 3.232351 4.160621 3.870535 5.078661 16 17 18 19 20 16 H 0.000000 17 H 1.774643 0.000000 18 C 4.637651 5.066396 0.000000 19 C 3.484859 4.025307 1.402784 0.000000 20 C 4.032710 4.104146 2.319870 1.477182 0.000000 21 O 3.996938 3.940345 3.498574 2.439835 1.203871 22 O 5.234550 5.069792 2.331967 2.328699 1.400756 23 C 5.601319 5.660971 1.480732 2.317469 2.273402 24 O 6.759023 6.736696 2.442584 3.497799 3.410419 25 H 3.036342 4.027203 2.216812 1.080637 2.217844 26 H 5.205235 5.854674 1.081182 2.220378 3.320087 21 22 23 24 25 21 O 0.000000 22 O 2.271780 0.000000 23 C 3.408731 1.397594 0.000000 24 O 4.475641 2.268961 1.204710 0.000000 25 H 2.817998 3.309026 3.319555 4.468281 0.000000 26 H 4.464573 3.312694 2.226450 2.829385 2.675968 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.703450 2.084580 -0.243250 2 6 0 -1.291793 1.602226 -0.427246 3 6 0 -0.185497 2.340600 -0.006721 4 6 0 1.128217 1.871514 -0.080637 5 6 0 1.459734 0.618213 -0.595043 6 1 0 0.867427 0.211263 -1.410917 7 6 0 2.866428 0.090737 -0.540776 8 8 0 3.507745 0.603468 0.622616 9 1 0 4.384450 0.195602 0.680342 10 1 0 2.843063 -1.007456 -0.537680 11 1 0 3.395474 0.405408 -1.458495 12 1 0 1.901422 2.409822 0.461134 13 1 0 -0.369603 3.243081 0.575340 14 1 0 -1.151723 0.903639 -1.249167 15 1 0 -3.381383 1.246978 -0.048036 16 1 0 -2.779844 2.805545 0.577701 17 1 0 -3.057793 2.576269 -1.159980 18 6 0 0.308952 -0.644612 0.829824 19 6 0 -1.006190 -0.171187 0.948457 20 6 0 -1.878299 -1.107949 0.210915 21 8 0 -3.077263 -1.153029 0.112135 22 8 0 -1.059239 -2.029226 -0.454296 23 6 0 0.253821 -1.867075 -0.003908 24 8 0 1.121900 -2.639957 -0.320798 25 1 0 -1.408071 0.381096 1.785864 26 1 0 1.099907 -0.523584 1.556941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9174850 0.6128565 0.4000317 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.2672910582 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.001571 0.000012 -0.003110 Ang= -0.40 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) = -689.100505162 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0091 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 -0.000043852 -0.000160403 -0.000016494 2 6 -0.000565159 0.000029551 -0.000014713 3 6 0.000280715 0.000064578 0.000653206 4 6 0.000658340 -0.000519713 -0.000761622 5 6 -0.000940065 0.001037171 -0.000443014 6 1 -0.000037082 -0.000174982 0.000157414 7 6 0.000355396 0.000155476 0.000313978 8 8 -0.000188338 0.000226580 -0.000099930 9 1 0.000042111 0.000003890 -0.000009458 10 1 -0.000370922 -0.000432564 -0.000364205 11 1 0.000148383 -0.000009613 0.000074127 12 1 -0.000031781 0.000062850 -0.000002677 13 1 0.000005295 -0.000004392 -0.000005987 14 1 -0.000007990 0.000136633 0.000076347 15 1 0.000025165 -0.000051626 -0.000029692 16 1 -0.000063201 0.000119057 -0.000019304 17 1 0.000104776 0.000030971 -0.000007139 18 6 0.000704670 -0.001504737 0.001136389 19 6 -0.000054479 0.000264446 -0.000664993 20 6 0.000397774 0.000058047 -0.000238940 21 8 -0.000038677 -0.000035278 0.000080963 22 8 -0.000123357 -0.000115930 0.000404789 23 6 -0.000430809 0.000550610 -0.000464797 24 8 0.000241014 -0.000035997 0.000136258 25 1 0.000122159 0.000020610 0.000097641 26 1 -0.000190086 0.000284764 0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504737 RMS 0.000378321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681667 RMS 0.000130244 Search for a saddle point. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00424 0.00171 0.01160 0.01274 0.01410 Eigenvalues --- 0.01618 0.01807 0.02148 0.02196 0.02328 Eigenvalues --- 0.02433 0.02972 0.03128 0.03503 0.03630 Eigenvalues --- 0.04052 0.04178 0.04222 0.04662 0.05074 Eigenvalues --- 0.05562 0.05647 0.05782 0.05819 0.06533 Eigenvalues --- 0.07095 0.07563 0.07692 0.07998 0.08703 Eigenvalues --- 0.09688 0.10594 0.13724 0.14174 0.14577 Eigenvalues --- 0.15708 0.15818 0.15998 0.16000 0.16017 Eigenvalues --- 0.16303 0.16543 0.18332 0.19708 0.20436 Eigenvalues --- 0.22531 0.24968 0.30183 0.31677 0.32591 Eigenvalues --- 0.32771 0.33176 0.33382 0.33865 0.34155 Eigenvalues --- 0.34428 0.34775 0.34845 0.34945 0.35141 Eigenvalues --- 0.35856 0.35868 0.36167 0.41909 0.42536 Eigenvalues --- 0.42602 0.44190 0.45475 0.46367 0.48588 Eigenvalues --- 0.99253 1.03467 Eigenvectors required to have negative eigenvalues: R7 R14 D58 D57 D56 1 -0.30862 -0.30599 0.30215 0.29616 0.28916 D59 D40 D38 D39 D43 1 -0.22719 -0.22438 -0.22134 -0.21502 -0.16152 RFO step: Lambda0=1.639986039D-06 Lambda=-4.94421905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845825 RMS(Int)= 0.00005398 Iteration 2 RMS(Cart)= 0.00006621 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84044 0.00007 0.00000 -0.00009 -0.00009 2.84035 R2 2.06947 -0.00004 0.00000 0.00015 0.00015 2.06962 R3 2.06973 -0.00000 0.00000 -0.00007 -0.00007 2.06966 R4 2.07673 -0.00004 0.00000 -0.00015 -0.00015 2.07659 R5 2.63610 0.00037 0.00000 -0.00004 -0.00004 2.63606 R6 2.05555 -0.00001 0.00000 -0.00009 -0.00009 2.05546 R7 4.27560 -0.00014 0.00000 0.00163 0.00164 4.27723 R8 2.63977 -0.00057 0.00000 -0.00087 -0.00087 2.63890 R9 2.05899 0.00001 0.00000 -0.00002 -0.00002 2.05897 R10 2.63566 0.00057 0.00000 0.00132 0.00132 2.63699 R11 2.05376 -0.00002 0.00000 0.00003 0.00003 2.05379 R12 2.05458 0.00007 0.00000 0.00023 0.00023 2.05481 R13 2.84086 0.00007 0.00000 -0.00010 -0.00011 2.84075 R14 4.20407 -0.00068 0.00000 -0.01608 -0.01609 4.18798 R15 2.69089 -0.00002 0.00000 0.00012 0.00012 2.69101 R16 2.07576 -0.00009 0.00000 -0.00016 -0.00016 2.07560 R17 2.08822 0.00005 0.00000 0.00018 0.00018 2.08841 R18 1.83050 -0.00001 0.00000 0.00001 0.00001 1.83051 R19 4.50155 -0.00019 0.00000 -0.00329 -0.00329 4.49827 R20 2.65088 0.00045 0.00000 0.00057 0.00057 2.65144 R21 2.79818 0.00014 0.00000 0.00085 0.00085 2.79903 R22 2.04314 0.00003 0.00000 0.00010 0.00010 2.04323 R23 2.79147 -0.00015 0.00000 -0.00099 -0.00099 2.79048 R24 2.04211 0.00003 0.00000 0.00002 0.00002 2.04212 R25 2.27499 -0.00006 0.00000 -0.00001 -0.00001 2.27498 R26 2.64704 0.00028 0.00000 0.00076 0.00076 2.64780 R27 2.64107 -0.00020 0.00000 -0.00070 -0.00070 2.64037 R28 2.27657 -0.00003 0.00000 -0.00009 -0.00008 2.27649 A1 1.93667 0.00005 0.00000 0.00020 0.00020 1.93687 A2 1.94819 0.00001 0.00000 0.00011 0.00011 1.94830 A3 1.92227 0.00003 0.00000 0.00036 0.00036 1.92264 A4 1.90358 -0.00006 0.00000 -0.00027 -0.00027 1.90331 A5 1.86638 -0.00001 0.00000 -0.00095 -0.00095 1.86543 A6 1.88416 -0.00001 0.00000 0.00051 0.00051 1.88467 A7 2.13893 -0.00010 0.00000 0.00081 0.00081 2.13974 A8 2.00372 0.00004 0.00000 0.00028 0.00028 2.00401 A9 1.87093 0.00007 0.00000 0.00163 0.00163 1.87257 A10 2.05512 0.00006 0.00000 -0.00032 -0.00033 2.05479 A11 1.70265 -0.00001 0.00000 -0.00199 -0.00199 1.70067 A12 1.51056 -0.00003 0.00000 -0.00159 -0.00159 1.50896 A13 2.15572 0.00004 0.00000 -0.00092 -0.00093 2.15479 A14 2.05495 -0.00003 0.00000 0.00038 0.00038 2.05534 A15 2.05479 -0.00001 0.00000 0.00059 0.00059 2.05538 A16 2.14695 -0.00016 0.00000 -0.00054 -0.00055 2.14640 A17 2.06732 0.00009 0.00000 -0.00012 -0.00012 2.06720 A18 2.04861 0.00006 0.00000 0.00022 0.00022 2.04883 A19 2.07558 -0.00002 0.00000 -0.00059 -0.00061 2.07497 A20 2.12280 -0.00003 0.00000 -0.00098 -0.00097 2.12183 A21 1.72228 0.00015 0.00000 0.00223 0.00223 1.72451 A22 1.98835 -0.00001 0.00000 -0.00060 -0.00060 1.98775 A23 1.55715 0.00016 0.00000 0.00462 0.00462 1.56177 A24 1.83562 -0.00018 0.00000 -0.00193 -0.00195 1.83367 A25 1.90136 -0.00002 0.00000 -0.00080 -0.00079 1.90057 A26 1.90815 -0.00010 0.00000 -0.00173 -0.00177 1.90638 A27 1.89451 0.00003 0.00000 0.00106 0.00107 1.89558 A28 1.94687 -0.00001 0.00000 -0.00083 -0.00082 1.94605 A29 1.93945 0.00006 0.00000 0.00154 0.00154 1.94099 A30 1.87257 0.00003 0.00000 0.00078 0.00079 1.87337 A31 1.88042 0.00007 0.00000 0.00031 0.00031 1.88073 A32 2.34729 0.00022 0.00000 -0.00047 -0.00052 2.34677 A33 1.92575 -0.00003 0.00000 0.00179 0.00179 1.92754 A34 1.69841 0.00024 0.00000 0.00401 0.00401 1.70242 A35 1.55957 0.00003 0.00000 0.00107 0.00107 1.56064 A36 1.86642 -0.00014 0.00000 -0.00095 -0.00095 1.86547 A37 2.20335 0.00001 0.00000 -0.00080 -0.00081 2.20254 A38 2.09245 0.00002 0.00000 -0.00175 -0.00176 2.09070 A39 1.90864 -0.00009 0.00000 -0.00168 -0.00169 1.90695 A40 1.69003 -0.00003 0.00000 -0.00225 -0.00225 1.68777 A41 1.59445 0.00007 0.00000 0.00084 0.00085 1.59529 A42 1.87261 -0.00002 0.00000 0.00054 0.00054 1.87316 A43 2.19774 0.00001 0.00000 -0.00001 -0.00001 2.19773 A44 2.08455 0.00003 0.00000 0.00103 0.00103 2.08557 A45 2.28193 0.00006 0.00000 0.00010 0.00010 2.28203 A46 1.88492 0.00006 0.00000 0.00036 0.00035 1.88527 A47 2.11618 -0.00011 0.00000 -0.00037 -0.00037 2.11581 A48 1.89654 -0.00003 0.00000 -0.00045 -0.00045 1.89609 A49 1.88832 0.00012 0.00000 0.00068 0.00068 1.88900 A50 2.27960 -0.00012 0.00000 -0.00094 -0.00095 2.27866 A51 2.11506 -0.00001 0.00000 0.00020 0.00020 2.11526 A52 1.67591 -0.00013 0.00000 0.00037 0.00036 1.67627 D1 -2.54142 -0.00002 0.00000 0.01772 0.01772 -2.52369 D2 1.04302 -0.00003 0.00000 0.01594 0.01594 1.05895 D3 -0.60146 -0.00004 0.00000 0.01688 0.01688 -0.58457 D4 -0.41415 -0.00006 0.00000 0.01759 0.01759 -0.39656 D5 -3.11291 -0.00007 0.00000 0.01580 0.01580 -3.09711 D6 1.52581 -0.00008 0.00000 0.01675 0.01675 1.54255 D7 1.67856 -0.00006 0.00000 0.01854 0.01854 1.69710 D8 -1.02020 -0.00007 0.00000 0.01676 0.01676 -1.00344 D9 -2.66467 -0.00007 0.00000 0.01770 0.01770 -2.64696 D10 3.05917 0.00003 0.00000 0.00004 0.00004 3.05921 D11 0.12364 0.00003 0.00000 -0.00029 -0.00029 0.12334 D12 -0.53749 0.00003 0.00000 0.00203 0.00203 -0.53545 D13 2.81016 0.00003 0.00000 0.00170 0.00170 2.81186 D14 1.03446 -0.00001 0.00000 -0.00086 -0.00086 1.03360 D15 -1.90107 -0.00001 0.00000 -0.00120 -0.00120 -1.90227 D16 -3.12371 -0.00005 0.00000 -0.00562 -0.00562 -3.12932 D17 1.22105 0.00001 0.00000 -0.00482 -0.00482 1.21623 D18 -0.87096 -0.00003 0.00000 -0.00577 -0.00577 -0.87673 D19 -0.89784 -0.00013 0.00000 -0.00503 -0.00503 -0.90287 D20 -2.83627 -0.00008 0.00000 -0.00423 -0.00423 -2.84050 D21 1.35491 -0.00012 0.00000 -0.00518 -0.00518 1.34973 D22 1.15381 -0.00008 0.00000 -0.00554 -0.00554 1.14827 D23 -0.78462 -0.00002 0.00000 -0.00474 -0.00474 -0.78936 D24 -2.87663 -0.00006 0.00000 -0.00569 -0.00569 -2.88232 D25 0.00966 0.00002 0.00000 0.00009 0.00009 0.00975 D26 -2.91092 0.00005 0.00000 0.00245 0.00245 -2.90847 D27 2.94522 0.00002 0.00000 0.00041 0.00040 2.94562 D28 0.02463 0.00005 0.00000 0.00277 0.00277 0.02740 D29 0.58871 0.00016 0.00000 0.00538 0.00538 0.59410 D30 -3.03845 0.00002 0.00000 0.00010 0.00011 -3.03834 D31 -1.05071 -0.00011 0.00000 -0.00111 -0.00111 -1.05182 D32 -2.77167 0.00012 0.00000 0.00301 0.00301 -2.76866 D33 -0.11565 -0.00001 0.00000 -0.00227 -0.00226 -0.11791 D34 1.87209 -0.00014 0.00000 -0.00348 -0.00349 1.86861 D35 0.54655 0.00022 0.00000 0.01572 0.01572 0.56227 D36 2.67813 0.00013 0.00000 0.01312 0.01311 2.69125 D37 -1.56758 0.00013 0.00000 0.01369 0.01368 -1.55390 D38 -3.05834 0.00008 0.00000 0.01069 0.01070 -3.04764 D39 -0.92676 -0.00000 0.00000 0.00809 0.00809 -0.91867 D40 1.11071 0.00000 0.00000 0.00866 0.00866 1.11937 D41 -1.38251 0.00018 0.00000 0.01484 0.01484 -1.36766 D42 0.74908 0.00009 0.00000 0.01224 0.01223 0.76131 D43 2.78654 0.00010 0.00000 0.01281 0.01280 2.79935 D44 0.85288 -0.00003 0.00000 -0.00371 -0.00371 0.84917 D45 2.79281 -0.00008 0.00000 -0.00246 -0.00245 2.79036 D46 -1.39483 -0.00004 0.00000 -0.00383 -0.00382 -1.39865 D47 -1.22678 -0.00004 0.00000 -0.00403 -0.00404 -1.23082 D48 0.71316 -0.00009 0.00000 -0.00279 -0.00278 0.71037 D49 2.80870 -0.00005 0.00000 -0.00415 -0.00415 2.80455 D50 3.05601 -0.00006 0.00000 -0.00455 -0.00454 3.05147 D51 -1.28724 -0.00012 0.00000 -0.00330 -0.00329 -1.29053 D52 0.80830 -0.00007 0.00000 -0.00466 -0.00466 0.80364 D53 3.06010 -0.00006 0.00000 -0.00432 -0.00434 3.05577 D54 0.95211 0.00008 0.00000 -0.00110 -0.00109 0.95102 D55 -1.13665 0.00001 0.00000 -0.00257 -0.00258 -1.13923 D56 -0.16246 -0.00015 0.00000 -0.01801 -0.01801 -0.18047 D57 1.94157 -0.00025 0.00000 -0.02070 -0.02070 1.92087 D58 -2.21377 -0.00016 0.00000 -0.01878 -0.01878 -2.23255 D59 -0.17289 0.00011 0.00000 0.01332 0.01332 -0.15957 D60 0.03020 0.00012 0.00000 0.00504 0.00505 0.03524 D61 1.84482 0.00005 0.00000 0.00203 0.00204 1.84686 D62 -1.83008 0.00010 0.00000 0.00535 0.00535 -1.82473 D63 -1.79820 -0.00007 0.00000 0.00016 0.00017 -1.79804 D64 0.01642 -0.00015 0.00000 -0.00285 -0.00284 0.01357 D65 2.62470 -0.00009 0.00000 0.00047 0.00048 2.62518 D66 1.86076 0.00014 0.00000 0.00758 0.00758 1.86834 D67 -2.60780 0.00007 0.00000 0.00457 0.00457 -2.60324 D68 0.00048 0.00012 0.00000 0.00789 0.00788 0.00837 D69 -1.90121 0.00015 0.00000 -0.00119 -0.00119 -1.90240 D70 1.21841 0.00000 0.00000 -0.00470 -0.00471 1.21370 D71 0.08696 0.00016 0.00000 0.00205 0.00204 0.08901 D72 -3.07660 0.00002 0.00000 -0.00147 -0.00147 -3.07808 D73 2.75045 -0.00003 0.00000 -0.00449 -0.00448 2.74596 D74 -0.41312 -0.00017 0.00000 -0.00800 -0.00800 -0.42112 D75 -1.26858 -0.00004 0.00000 -0.00523 -0.00523 -1.27382 D76 1.85394 -0.00001 0.00000 0.00023 0.00023 1.85417 D77 3.04652 0.00007 0.00000 -0.00268 -0.00268 3.04384 D78 -0.11415 0.00010 0.00000 0.00278 0.00278 -0.11136 D79 0.39731 0.00003 0.00000 -0.00538 -0.00538 0.39193 D80 -2.76335 0.00006 0.00000 0.00008 0.00008 -2.76327 D81 0.17023 0.00001 0.00000 -0.00154 -0.00155 0.16869 D82 -2.98826 0.00003 0.00000 0.00330 0.00330 -2.98496 D83 -0.16027 -0.00010 0.00000 -0.00024 -0.00024 -0.16051 D84 3.00082 0.00003 0.00000 0.00289 0.00290 3.00372 D85 -0.63068 0.00020 0.00000 0.00503 0.00502 -0.62566 D86 2.48651 0.00004 0.00000 0.00113 0.00112 2.48763 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.043646 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-2.405624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012269 0.006591 0.005786 2 6 0 0.009859 -0.013355 1.508540 3 6 0 1.195981 -0.029209 2.242522 4 6 0 1.240137 0.048043 3.636130 5 6 0 0.095045 0.137421 4.428601 6 1 0 -0.806494 -0.379845 4.109211 7 6 0 0.180685 0.350597 5.914203 8 8 0 1.330209 1.140575 6.201200 9 1 0 1.326659 1.333434 7.150466 10 1 0 -0.739825 0.837545 6.263406 11 1 0 0.239622 -0.635731 6.409189 12 1 0 2.195437 0.250168 4.113329 13 1 0 2.131687 0.091747 1.697575 14 1 0 -0.878250 -0.436339 1.972695 15 1 0 -0.848400 0.608340 -0.366022 16 1 0 0.922809 0.400452 -0.406532 17 1 0 -0.153097 -1.010977 -0.384425 18 6 0 -0.729081 2.029875 3.621820 19 6 0 -0.747775 1.997603 2.219232 20 6 0 -2.151886 1.809890 1.802397 21 8 0 -2.653827 1.812393 0.708164 22 8 0 -2.919563 1.587335 2.953215 23 6 0 -2.126654 1.842139 4.075088 24 8 0 -2.599553 1.857462 5.182948 25 1 0 -0.063137 2.516913 1.563959 26 1 0 -0.034017 2.582639 4.238586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503050 0.000000 3 C 2.542467 1.394942 0.000000 4 C 3.840526 2.458453 1.396446 0.000000 5 C 4.426051 2.925191 2.453317 1.395433 0.000000 6 H 4.197407 2.750316 2.759960 2.143733 1.087357 7 C 5.921568 4.423969 3.828357 2.530532 1.503261 8 O 6.439823 5.009584 4.130078 2.789502 2.382028 9 H 7.389161 5.948035 5.095271 3.743029 3.218054 10 H 6.354340 4.888231 4.546000 3.383215 2.133938 11 H 6.440465 4.945351 4.317823 3.026290 2.131055 12 H 4.669605 3.410443 2.139366 1.086817 2.126912 13 H 2.732389 2.132823 1.089562 2.134190 3.407125 14 H 2.194275 1.087701 2.130961 2.736642 2.703327 15 H 1.095198 2.153392 3.374976 4.548971 4.909201 16 H 1.095219 2.161531 2.697539 4.070382 4.912523 17 H 1.098882 2.145955 3.112030 4.384916 4.954353 18 C 4.205140 3.030968 3.138177 2.793865 2.216181 19 C 3.066666 2.263414 2.808326 3.124128 3.008643 20 C 3.325306 2.843188 3.845024 4.239399 3.839635 21 O 3.275986 3.327037 4.535060 5.181589 4.919702 22 O 4.431529 3.637418 4.478392 4.487638 3.656073 23 C 4.939543 3.820303 4.230856 3.840149 2.822584 24 O 6.076411 4.879576 5.158654 4.517727 3.284576 25 H 2.955031 2.531927 2.920370 3.476742 3.727355 26 H 4.955108 3.767527 3.509832 2.900103 2.455983 6 7 8 9 10 6 H 0.000000 7 C 2.183131 0.000000 8 O 3.354638 1.424022 0.000000 9 H 4.090831 1.951300 0.968665 0.000000 10 H 2.475285 1.098362 2.093021 2.302855 0.000000 11 H 2.539632 1.105137 2.094732 2.368280 1.775137 12 H 3.067331 2.704156 2.429125 3.339526 3.685594 13 H 3.830313 4.653318 4.693085 5.650122 5.445054 14 H 2.138467 4.156453 5.024362 5.899410 4.477962 15 H 4.583228 6.369197 6.939598 7.858386 6.634278 16 H 4.898090 6.364348 6.661522 7.625075 6.887922 17 H 4.584542 6.452752 7.085184 8.028731 6.924951 18 C 2.459734 2.983733 3.418294 4.142758 2.898231 19 C 3.037718 4.150599 4.572590 5.390869 4.207272 20 C 3.453464 4.947461 5.649994 6.397587 4.779118 21 O 4.448108 6.105255 6.818894 7.587945 5.956042 22 O 3.109853 4.461895 5.367454 5.975933 4.033708 23 C 2.584801 3.306184 4.118549 4.652107 2.778712 24 O 3.061620 3.245782 4.122353 4.422768 2.380380 25 H 3.927097 4.865901 5.033858 5.877178 5.036168 26 H 3.064273 2.799249 2.791507 3.448332 2.764672 11 12 13 14 15 11 H 0.000000 12 H 3.143405 0.000000 13 H 5.129175 2.421782 0.000000 14 H 4.579506 3.808040 3.068272 0.000000 15 H 6.973879 5.427506 3.661450 2.561609 0.000000 16 H 6.927804 4.698012 2.446212 3.099154 1.783827 17 H 6.815293 5.228374 3.281915 2.532207 1.762377 18 C 3.976589 3.458575 3.955130 2.970535 4.235314 19 C 5.046299 3.911985 3.492236 2.449873 2.936616 20 C 5.737848 5.164529 4.616493 2.587798 2.800865 21 O 6.845950 6.127891 5.180801 3.131853 2.421402 22 O 5.183264 5.412680 5.415583 3.037044 4.033049 23 C 4.145736 4.606116 5.181690 3.342160 4.783268 24 O 3.972480 5.169082 6.135977 4.304664 5.951295 25 H 5.788530 4.091281 3.273612 3.090821 2.825617 26 H 3.891567 3.229021 4.165520 3.867974 5.075775 16 17 18 19 20 16 H 0.000000 17 H 1.774879 0.000000 18 C 4.648804 5.062463 0.000000 19 C 3.498053 4.022962 1.403084 0.000000 20 C 4.039757 4.090800 2.320143 1.476657 0.000000 21 O 4.003554 3.926680 3.498761 2.439398 1.203867 22 O 5.240269 5.054147 2.332613 2.328887 1.401157 23 C 5.609154 5.649996 1.481184 2.317257 2.273060 24 O 6.765515 6.723744 2.442440 3.497476 3.410395 25 H 3.055213 4.031166 2.217088 1.080645 2.218019 26 H 5.220592 5.856662 1.081233 2.220250 3.319266 21 22 23 24 25 21 O 0.000000 22 O 2.271898 0.000000 23 C 3.408074 1.397221 0.000000 24 O 4.475339 2.268718 1.204667 0.000000 25 H 2.817872 3.309580 3.319517 4.468262 0.000000 26 H 4.463246 3.311976 2.225804 2.828370 2.675594 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.711370 2.073058 -0.246466 2 6 0 -1.297152 1.597818 -0.428935 3 6 0 -0.194322 2.341393 -0.008547 4 6 0 1.120629 1.877107 -0.082058 5 6 0 1.456085 0.623913 -0.596067 6 1 0 0.867612 0.217410 -1.415091 7 6 0 2.864750 0.101979 -0.540918 8 8 0 3.496052 0.601761 0.633609 9 1 0 4.372882 0.194504 0.693808 10 1 0 2.844262 -0.996149 -0.550703 11 1 0 3.398106 0.429515 -1.451730 12 1 0 1.891432 2.417292 0.461298 13 1 0 -0.382255 3.243739 0.572485 14 1 0 -1.152865 0.897936 -1.248960 15 1 0 -3.382416 1.234186 -0.033278 16 1 0 -2.789251 2.807604 0.562163 17 1 0 -3.074311 2.545319 -1.169929 18 6 0 0.317307 -0.640940 0.823366 19 6 0 -0.999391 -0.172833 0.949171 20 6 0 -1.871712 -1.111228 0.215012 21 8 0 -3.071084 -1.161942 0.124299 22 8 0 -1.053137 -2.031324 -0.453270 23 6 0 0.261046 -1.864885 -0.008919 24 8 0 1.130719 -2.633744 -0.331019 25 1 0 -1.398573 0.379136 1.788086 26 1 0 1.109771 -0.520796 1.549058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9179811 0.6139801 0.4008165 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.6743321774 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000178 -0.000134 -0.001568 Ang= -0.18 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) = -689.100546721 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0091 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 -0.000028529 -0.000110484 -0.000020384 2 6 -0.000883641 0.000287772 -0.000088414 3 6 0.000532950 -0.000010523 0.000818003 4 6 0.000720153 -0.000505557 -0.000794509 5 6 -0.001034039 0.001170195 -0.000632279 6 1 0.000027725 -0.000221318 0.000150571 7 6 0.000047973 0.000384893 0.000322389 8 8 -0.000058239 0.000058698 -0.000057890 9 1 0.000034363 -0.000013606 0.000007977 10 1 -0.000351375 -0.000492684 -0.000218986 11 1 0.000273484 0.000117229 0.000061954 12 1 -0.000017388 -0.000004303 0.000035984 13 1 -0.000004907 -0.000026864 -0.000010233 14 1 -0.000002567 0.000051646 0.000008439 15 1 -0.000026531 -0.000091478 -0.000008049 16 1 -0.000048209 0.000142289 -0.000005662 17 1 0.000162864 -0.000005887 0.000011922 18 6 0.000785844 -0.001587542 0.001425651 19 6 0.000041801 -0.000201184 -0.000976597 20 6 0.000208567 0.000940848 -0.000255595 21 8 -0.000032729 -0.000313793 -0.000018644 22 8 0.000071873 -0.000195444 0.000363421 23 6 -0.000399238 0.000081715 -0.000323288 24 8 0.000130162 0.000131636 0.000177144 25 1 0.000023866 0.000038942 0.000065578 26 1 -0.000174235 0.000374805 -0.000038504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587542 RMS 0.000437668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801291 RMS 0.000152864 Search for a saddle point. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.00528 0.00097 0.01139 0.01280 0.01406 Eigenvalues --- 0.01618 0.01746 0.02148 0.02191 0.02325 Eigenvalues --- 0.02438 0.02978 0.03130 0.03495 0.03627 Eigenvalues --- 0.04042 0.04098 0.04185 0.04662 0.05069 Eigenvalues --- 0.05579 0.05646 0.05783 0.05817 0.06531 Eigenvalues --- 0.07089 0.07562 0.07692 0.07992 0.08702 Eigenvalues --- 0.09686 0.10588 0.13720 0.14156 0.14566 Eigenvalues --- 0.15706 0.15817 0.15998 0.16000 0.16016 Eigenvalues --- 0.16282 0.16508 0.18311 0.19681 0.20430 Eigenvalues --- 0.22519 0.24973 0.30166 0.31677 0.32586 Eigenvalues --- 0.32765 0.33168 0.33382 0.33865 0.34155 Eigenvalues --- 0.34427 0.34775 0.34845 0.34945 0.35141 Eigenvalues --- 0.35856 0.35868 0.36144 0.41906 0.42535 Eigenvalues --- 0.42601 0.44181 0.45412 0.46306 0.48588 Eigenvalues --- 0.99248 1.03467 Eigenvectors required to have negative eigenvalues: R14 R7 D8 D5 D2 1 -0.40550 -0.28723 0.23804 0.23169 0.22729 D9 D58 D6 D56 D3 1 0.17103 0.16940 0.16468 0.16081 0.16027 RFO step: Lambda0=4.641316793D-05 Lambda=-1.81778606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338788 RMS(Int)= 0.00100397 Iteration 2 RMS(Cart)= 0.00135456 RMS(Int)= 0.00029426 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00029426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84035 0.00002 0.00000 -0.00157 -0.00157 2.83879 R2 2.06962 -0.00003 0.00000 0.00045 0.00045 2.07008 R3 2.06966 0.00001 0.00000 -0.00001 -0.00001 2.06966 R4 2.07659 -0.00002 0.00000 -0.00012 -0.00012 2.07647 R5 2.63606 0.00066 0.00000 -0.00252 -0.00244 2.63362 R6 2.05546 -0.00001 0.00000 -0.00058 -0.00058 2.05488 R7 4.27723 -0.00023 0.00000 0.05513 0.05528 4.33251 R8 2.63890 -0.00057 0.00000 0.00253 0.00254 2.64144 R9 2.05897 -0.00000 0.00000 -0.00008 -0.00008 2.05890 R10 2.63699 0.00064 0.00000 -0.00104 -0.00111 2.63588 R11 2.05379 -0.00000 0.00000 0.00062 0.00062 2.05441 R12 2.05481 0.00004 0.00000 0.00032 0.00032 2.05512 R13 2.84075 0.00025 0.00000 0.00121 0.00086 2.84161 R14 4.18798 -0.00080 0.00000 -0.01035 -0.01052 4.17746 R15 2.69101 -0.00000 0.00000 0.00106 0.00106 2.69207 R16 2.07560 -0.00007 0.00000 -0.00056 -0.00080 2.07480 R17 2.08841 -0.00006 0.00000 -0.00056 -0.00056 2.08785 R18 1.83051 0.00000 0.00000 0.00031 0.00031 1.83082 R19 4.49827 -0.00016 0.00000 0.01128 0.01131 4.50958 R20 2.65144 0.00076 0.00000 -0.00211 -0.00216 2.64928 R21 2.79903 0.00017 0.00000 0.00278 0.00285 2.80188 R22 2.04323 0.00006 0.00000 0.00031 0.00031 2.04354 R23 2.79048 -0.00014 0.00000 -0.00338 -0.00329 2.78719 R24 2.04212 -0.00001 0.00000 -0.00050 -0.00050 2.04162 R25 2.27498 0.00003 0.00000 0.00028 0.00028 2.27526 R26 2.64780 0.00031 0.00000 0.00285 0.00294 2.65074 R27 2.64037 -0.00017 0.00000 -0.00219 -0.00222 2.63815 R28 2.27649 0.00007 0.00000 0.00012 0.00048 2.27697 A1 1.93687 0.00003 0.00000 0.00013 0.00013 1.93700 A2 1.94830 -0.00001 0.00000 0.00008 0.00008 1.94838 A3 1.92264 -0.00001 0.00000 0.00035 0.00035 1.92299 A4 1.90331 -0.00003 0.00000 -0.00022 -0.00022 1.90309 A5 1.86543 0.00002 0.00000 -0.00133 -0.00133 1.86410 A6 1.88467 -0.00000 0.00000 0.00095 0.00095 1.88562 A7 2.13974 -0.00010 0.00000 0.00324 0.00320 2.14293 A8 2.00401 0.00003 0.00000 0.00219 0.00216 2.00617 A9 1.87257 0.00005 0.00000 0.00451 0.00453 1.87710 A10 2.05479 0.00005 0.00000 0.00286 0.00271 2.05751 A11 1.70067 0.00001 0.00000 -0.01083 -0.01080 1.68987 A12 1.50896 0.00001 0.00000 -0.01320 -0.01320 1.49576 A13 2.15479 0.00003 0.00000 0.00072 0.00067 2.15546 A14 2.05534 -0.00003 0.00000 -0.00002 -0.00001 2.05532 A15 2.05538 0.00000 0.00000 -0.00021 -0.00019 2.05519 A16 2.14640 -0.00016 0.00000 0.00038 0.00016 2.14657 A17 2.06720 0.00011 0.00000 -0.00160 -0.00153 2.06567 A18 2.04883 0.00004 0.00000 0.00025 0.00037 2.04919 A19 2.07497 -0.00002 0.00000 -0.00076 -0.00093 2.07405 A20 2.12183 -0.00005 0.00000 0.00049 0.00100 2.12283 A21 1.72451 0.00018 0.00000 0.00435 0.00450 1.72901 A22 1.98775 -0.00000 0.00000 0.00101 0.00082 1.98857 A23 1.56177 0.00016 0.00000 0.00935 0.00957 1.57134 A24 1.83367 -0.00018 0.00000 -0.01482 -0.01558 1.81809 A25 1.90057 -0.00002 0.00000 -0.00286 -0.00242 1.89815 A26 1.90638 -0.00004 0.00000 -0.00263 -0.00435 1.90203 A27 1.89558 0.00004 0.00000 0.00335 0.00380 1.89939 A28 1.94605 0.00008 0.00000 0.00480 0.00542 1.95146 A29 1.94099 -0.00007 0.00000 -0.00473 -0.00497 1.93602 A30 1.87337 0.00001 0.00000 0.00214 0.00255 1.87592 A31 1.88073 0.00004 0.00000 0.00048 0.00048 1.88121 A32 2.34677 0.00013 0.00000 -0.00871 -0.01101 2.33576 A33 1.92754 -0.00000 0.00000 0.00622 0.00607 1.93361 A34 1.70242 0.00020 0.00000 0.00660 0.00668 1.70909 A35 1.56064 0.00004 0.00000 -0.00662 -0.00662 1.55402 A36 1.86547 -0.00014 0.00000 -0.00205 -0.00193 1.86354 A37 2.20254 -0.00001 0.00000 0.00071 0.00079 2.20333 A38 2.09070 0.00004 0.00000 -0.00140 -0.00159 2.08911 A39 1.90695 -0.00014 0.00000 -0.00929 -0.00941 1.89754 A40 1.68777 0.00008 0.00000 -0.00600 -0.00586 1.68192 A41 1.59529 0.00008 0.00000 -0.00526 -0.00521 1.59009 A42 1.87316 -0.00002 0.00000 0.00321 0.00310 1.87626 A43 2.19773 0.00003 0.00000 0.00435 0.00429 2.20202 A44 2.08557 -0.00003 0.00000 0.00335 0.00326 2.08883 A45 2.28203 0.00011 0.00000 0.00170 0.00165 2.28368 A46 1.88527 -0.00004 0.00000 -0.00138 -0.00131 1.88396 A47 2.11581 -0.00006 0.00000 -0.00040 -0.00044 2.11537 A48 1.89609 0.00016 0.00000 0.00018 0.00015 1.89624 A49 1.88900 0.00002 0.00000 0.00049 0.00045 1.88945 A50 2.27866 -0.00007 0.00000 -0.00266 -0.00298 2.27568 A51 2.11526 0.00005 0.00000 0.00234 0.00267 2.11792 A52 1.67627 -0.00014 0.00000 0.00306 0.00242 1.67870 D1 -2.52369 -0.00009 0.00000 0.04055 0.04054 -2.48315 D2 1.05895 -0.00004 0.00000 0.01947 0.01947 1.07842 D3 -0.58457 -0.00009 0.00000 0.03176 0.03177 -0.55280 D4 -0.39656 -0.00011 0.00000 0.04042 0.04041 -0.35615 D5 -3.09711 -0.00006 0.00000 0.01934 0.01934 -3.07777 D6 1.54255 -0.00011 0.00000 0.03163 0.03164 1.57419 D7 1.69710 -0.00012 0.00000 0.04190 0.04189 1.73899 D8 -1.00344 -0.00007 0.00000 0.02082 0.02082 -0.98262 D9 -2.64696 -0.00012 0.00000 0.03311 0.03312 -2.61384 D10 3.05921 0.00003 0.00000 -0.00146 -0.00152 3.05770 D11 0.12334 0.00003 0.00000 -0.00420 -0.00419 0.11916 D12 -0.53545 -0.00002 0.00000 0.02004 0.02001 -0.51544 D13 2.81186 -0.00003 0.00000 0.01730 0.01734 2.82920 D14 1.03360 0.00000 0.00000 -0.00029 -0.00036 1.03324 D15 -1.90227 -0.00000 0.00000 -0.00303 -0.00302 -1.90530 D16 -3.12932 -0.00001 0.00000 -0.01733 -0.01736 3.13651 D17 1.21623 0.00001 0.00000 -0.01591 -0.01592 1.20032 D18 -0.87673 0.00002 0.00000 -0.01793 -0.01792 -0.89464 D19 -0.90287 -0.00009 0.00000 -0.01721 -0.01727 -0.92014 D20 -2.84050 -0.00007 0.00000 -0.01578 -0.01583 -2.85633 D21 1.34973 -0.00007 0.00000 -0.01780 -0.01784 1.33190 D22 1.14827 -0.00004 0.00000 -0.01582 -0.01580 1.13247 D23 -0.78936 -0.00002 0.00000 -0.01440 -0.01436 -0.80372 D24 -2.88232 -0.00002 0.00000 -0.01642 -0.01636 -2.89868 D25 0.00975 0.00000 0.00000 0.00202 0.00208 0.01183 D26 -2.90847 0.00003 0.00000 0.00714 0.00728 -2.90119 D27 2.94562 0.00001 0.00000 0.00478 0.00477 2.95039 D28 0.02740 0.00004 0.00000 0.00990 0.00997 0.03736 D29 0.59410 0.00019 0.00000 0.00493 0.00510 0.59920 D30 -3.03834 0.00002 0.00000 0.00693 0.00739 -3.03094 D31 -1.05182 -0.00009 0.00000 -0.00822 -0.00836 -1.06018 D32 -2.76866 0.00017 0.00000 -0.00036 -0.00028 -2.76895 D33 -0.11791 0.00000 0.00000 0.00164 0.00201 -0.11590 D34 1.86861 -0.00011 0.00000 -0.01351 -0.01374 1.85486 D35 0.56227 0.00013 0.00000 0.06869 0.06868 0.63095 D36 2.69125 0.00020 0.00000 0.07116 0.07112 2.76237 D37 -1.55390 0.00021 0.00000 0.07413 0.07389 -1.48001 D38 -3.04764 -0.00003 0.00000 0.07014 0.07041 -2.97723 D39 -0.91867 0.00003 0.00000 0.07262 0.07285 -0.84581 D40 1.11937 0.00004 0.00000 0.07559 0.07562 1.19499 D41 -1.36766 0.00006 0.00000 0.07408 0.07415 -1.29351 D42 0.76131 0.00013 0.00000 0.07655 0.07659 0.83790 D43 2.79935 0.00014 0.00000 0.07953 0.07936 2.87871 D44 0.84917 0.00001 0.00000 -0.01411 -0.01413 0.83504 D45 2.79036 -0.00005 0.00000 -0.01161 -0.01144 2.77892 D46 -1.39865 0.00001 0.00000 -0.01357 -0.01361 -1.41226 D47 -1.23082 -0.00001 0.00000 -0.01529 -0.01527 -1.24608 D48 0.71037 -0.00007 0.00000 -0.01279 -0.01257 0.69780 D49 2.80455 -0.00001 0.00000 -0.01475 -0.01475 2.78980 D50 3.05147 -0.00003 0.00000 -0.01739 -0.01705 3.03442 D51 -1.29053 -0.00010 0.00000 -0.01489 -0.01436 -1.30489 D52 0.80364 -0.00004 0.00000 -0.01685 -0.01653 0.78711 D53 3.05577 0.00002 0.00000 -0.00147 -0.00220 3.05356 D54 0.95102 0.00003 0.00000 0.00067 0.00141 0.95243 D55 -1.13923 0.00001 0.00000 -0.00207 -0.00209 -1.14132 D56 -0.18047 -0.00015 0.00000 -0.12795 -0.12771 -0.30818 D57 1.92087 -0.00014 0.00000 -0.13020 -0.13018 1.79068 D58 -2.23255 -0.00018 0.00000 -0.13170 -0.13131 -2.36386 D59 -0.15957 0.00011 0.00000 0.10641 0.10633 -0.05324 D60 0.03524 0.00011 0.00000 0.01893 0.01897 0.05422 D61 1.84686 0.00013 0.00000 0.00975 0.00986 1.85671 D62 -1.82473 0.00010 0.00000 0.03158 0.03168 -1.79304 D63 -1.79804 -0.00006 0.00000 0.00975 0.00970 -1.78834 D64 0.01357 -0.00003 0.00000 0.00057 0.00058 0.01416 D65 2.62518 -0.00007 0.00000 0.02240 0.02241 2.64759 D66 1.86834 0.00015 0.00000 0.01561 0.01558 1.88391 D67 -2.60324 0.00017 0.00000 0.00643 0.00646 -2.59678 D68 0.00837 0.00014 0.00000 0.02826 0.02829 0.03665 D69 -1.90240 0.00006 0.00000 -0.01054 -0.01051 -1.91291 D70 1.21370 0.00005 0.00000 -0.00312 -0.00312 1.21058 D71 0.08901 0.00010 0.00000 -0.00179 -0.00185 0.08715 D72 -3.07808 0.00008 0.00000 0.00562 0.00553 -3.07254 D73 2.74596 -0.00010 0.00000 -0.00642 -0.00640 2.73956 D74 -0.42112 -0.00012 0.00000 0.00099 0.00098 -0.42013 D75 -1.27382 0.00007 0.00000 -0.00307 -0.00316 -1.27698 D76 1.85417 -0.00015 0.00000 -0.01042 -0.01049 1.84368 D77 3.04384 0.00019 0.00000 0.00844 0.00846 3.05230 D78 -0.11136 -0.00002 0.00000 0.00109 0.00113 -0.11023 D79 0.39193 0.00020 0.00000 -0.01209 -0.01207 0.37986 D80 -2.76327 -0.00002 0.00000 -0.01943 -0.01940 -2.78267 D81 0.16869 0.00012 0.00000 -0.00231 -0.00238 0.16630 D82 -2.98496 -0.00007 0.00000 -0.00880 -0.00884 -2.99381 D83 -0.16051 -0.00014 0.00000 0.00253 0.00262 -0.15788 D84 3.00372 -0.00012 0.00000 -0.00397 -0.00387 2.99985 D85 -0.62566 0.00017 0.00000 -0.01044 -0.01075 -0.63640 D86 2.48763 0.00015 0.00000 -0.00224 -0.00257 2.48506 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.167112 0.001800 NO RMS Displacement 0.033664 0.001200 NO Predicted change in Energy=-7.906485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019533 -0.004200 0.001712 2 6 0 0.009131 -0.025823 1.503504 3 6 0 1.195006 -0.042149 2.235416 4 6 0 1.241819 0.035354 3.630272 5 6 0 0.098760 0.123028 4.424831 6 1 0 -0.800918 -0.399977 4.108990 7 6 0 0.185526 0.345847 5.909412 8 8 0 1.278090 1.219571 6.178380 9 1 0 1.272260 1.417415 7.126777 10 1 0 -0.766512 0.761989 6.264260 11 1 0 0.328054 -0.629431 6.408601 12 1 0 2.197829 0.243971 4.103993 13 1 0 2.130243 0.075670 1.689057 14 1 0 -0.884202 -0.430194 1.973470 15 1 0 -0.832751 0.630988 -0.365984 16 1 0 0.928508 0.352093 -0.415144 17 1 0 -0.204412 -1.014640 -0.388460 18 6 0 -0.726099 2.018097 3.640519 19 6 0 -0.736561 2.013750 2.238625 20 6 0 -2.136094 1.841836 1.806035 21 8 0 -2.628800 1.861072 0.707618 22 8 0 -2.914825 1.601304 2.947667 23 6 0 -2.129425 1.827379 4.079473 24 8 0 -2.608594 1.828157 5.185017 25 1 0 -0.036441 2.525409 1.594223 26 1 0 -0.035754 2.559193 4.273020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502221 0.000000 3 C 2.542830 1.393651 0.000000 4 C 3.841748 2.458945 1.397791 0.000000 5 C 4.426529 2.926490 2.454094 1.394846 0.000000 6 H 4.199635 2.754039 2.760803 2.142769 1.087524 7 C 5.921613 4.425074 3.829861 2.531134 1.503715 8 O 6.429049 5.001573 4.140749 2.810078 2.380790 9 H 7.379449 5.941350 5.105067 3.759863 3.217616 10 H 6.353309 4.887440 4.552557 3.391059 2.130837 11 H 6.446702 4.952377 4.302555 2.999336 2.134037 12 H 4.669796 3.409653 2.139882 1.087146 2.126888 13 H 2.734054 2.131630 1.089522 2.135238 3.407877 14 H 2.194756 1.087395 2.131268 2.735269 2.698415 15 H 1.095438 2.152939 3.366333 4.541881 4.906898 16 H 1.095215 2.160853 2.692939 4.069875 4.915924 17 H 1.098819 2.145434 3.128712 4.398213 4.955196 18 C 4.222539 3.047130 3.147947 2.793577 2.210616 19 C 3.096778 2.292667 2.820938 3.124856 3.008669 20 C 3.338152 2.860361 3.850974 4.242819 3.847982 21 O 3.284176 3.339534 4.536289 5.182359 4.927277 22 O 4.431592 3.644539 4.483186 4.493978 3.667289 23 C 4.943123 3.826669 4.236452 3.844272 2.826463 24 O 6.076793 4.882956 5.163871 4.522947 3.288634 25 H 2.989197 2.553251 2.918895 3.461188 3.715112 26 H 4.981497 3.788739 3.526128 2.900875 2.444594 6 7 8 9 10 6 H 0.000000 7 C 2.184226 0.000000 8 O 3.350759 1.424582 0.000000 9 H 4.087544 1.952236 0.968831 0.000000 10 H 2.448783 1.097938 2.096939 2.308703 0.000000 11 H 2.572050 1.104840 2.091502 2.365773 1.776220 12 H 3.067112 2.705416 2.469979 3.372072 3.704377 13 H 3.830668 4.654709 4.710488 5.666147 5.458453 14 H 2.137357 4.151891 5.007844 5.883924 4.454889 15 H 4.592308 6.363866 6.901506 7.822468 6.631869 16 H 4.901460 6.368051 6.659526 7.624543 6.903300 17 H 4.578284 6.454934 7.093159 8.035810 6.908766 18 C 2.464171 2.962322 3.330939 4.063035 2.909202 19 C 3.054257 4.136039 4.495688 5.318365 4.215868 20 C 3.480233 4.946272 5.582228 6.333033 4.787233 21 O 4.474687 6.105326 6.753114 7.524673 5.962581 22 O 3.134071 4.467693 5.306954 5.918653 4.039739 23 C 2.593630 3.301910 4.047963 4.585367 2.786733 24 O 3.064328 3.244857 4.057519 4.358918 2.386367 25 H 3.932729 4.839485 4.944462 5.792194 5.044988 26 H 3.060893 2.761457 2.674167 3.340432 2.780106 11 12 13 14 15 11 H 0.000000 12 H 3.093559 0.000000 13 H 5.100897 2.421738 0.000000 14 H 4.602136 3.806907 3.069800 0.000000 15 H 6.987927 5.414323 3.648410 2.569396 0.000000 16 H 6.920075 4.695260 2.438901 3.098930 1.783881 17 H 6.828759 5.247571 3.309904 2.526342 1.761648 18 C 3.972773 3.451330 3.967356 2.966172 4.241169 19 C 5.050596 3.901584 3.503819 2.462716 2.950470 20 C 5.776055 5.159135 4.618945 2.599498 2.807583 21 O 6.888164 6.119373 5.176811 3.145775 2.427246 22 O 5.241232 5.414672 5.418890 3.033064 4.031976 23 C 4.183295 4.607918 5.189157 3.329034 4.782762 24 O 4.020050 5.174935 6.144064 4.288089 5.949827 25 H 5.767505 4.061511 3.271809 3.098083 2.839956 26 H 3.854917 3.221445 4.187636 3.865777 5.086604 16 17 18 19 20 16 H 0.000000 17 H 1.775438 0.000000 18 C 4.686331 5.069745 0.000000 19 C 3.546273 4.044244 1.401940 0.000000 20 C 4.067524 4.087378 2.320449 1.474917 0.000000 21 O 4.023935 3.917749 3.499548 2.438824 1.204014 22 O 5.257398 5.031823 2.333299 2.327592 1.402713 23 C 5.632851 5.634286 1.482693 2.315929 2.273494 24 O 6.786137 6.702628 2.442404 3.495736 3.411885 25 H 3.113195 4.060935 2.218180 1.080378 2.218260 26 H 5.270671 5.876233 1.081397 2.219775 3.318440 21 22 23 24 25 21 O 0.000000 22 O 2.273128 0.000000 23 C 3.408800 1.396047 0.000000 24 O 4.477565 2.269575 1.204919 0.000000 25 H 2.819173 3.312231 3.323296 4.471681 0.000000 26 H 4.463559 3.311067 2.226314 2.825891 2.679010 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.746946 2.035245 -0.256280 2 6 0 -1.324001 1.589232 -0.437852 3 6 0 -0.235239 2.348205 -0.012621 4 6 0 1.088839 1.906259 -0.085566 5 6 0 1.446857 0.662785 -0.606325 6 1 0 0.869891 0.254463 -1.432819 7 6 0 2.862304 0.159160 -0.542848 8 8 0 3.444573 0.582907 0.686313 9 1 0 4.325682 0.184988 0.749083 10 1 0 2.856555 -0.934824 -0.635762 11 1 0 3.423272 0.562538 -1.404981 12 1 0 1.847282 2.454212 0.467967 13 1 0 -0.439058 3.246093 0.569886 14 1 0 -1.165127 0.881133 -1.247656 15 1 0 -3.395164 1.187578 -0.008777 16 1 0 -2.835290 2.793744 0.528813 17 1 0 -3.131147 2.466679 -1.190977 18 6 0 0.346757 -0.635568 0.804661 19 6 0 -0.974949 -0.194507 0.959560 20 6 0 -1.845848 -1.140832 0.237492 21 8 0 -3.045759 -1.208132 0.164468 22 8 0 -1.023997 -2.042902 -0.454199 23 6 0 0.295038 -1.854856 -0.037386 24 8 0 1.173166 -2.606456 -0.377704 25 1 0 -1.367777 0.359886 1.799532 26 1 0 1.150150 -0.510562 1.517648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9140380 0.6171032 0.4028199 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8336519930 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 -0.002553 -0.000154 -0.007040 Ang= -0.86 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) = -689.100604304 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0091 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 0.000086483 0.000039065 0.000029164 2 6 0.000105466 -0.000233479 0.000070709 3 6 -0.000022649 -0.000090749 0.000301930 4 6 0.000384004 -0.000125961 -0.000411563 5 6 -0.000565490 0.000502343 -0.000299617 6 1 -0.000007328 -0.000037905 0.000011667 7 6 0.000137998 -0.000387624 0.000060365 8 8 -0.000163485 0.000247899 -0.000064781 9 1 0.000034228 -0.000043488 -0.000009842 10 1 0.000140200 0.000200480 0.000260238 11 1 -0.000119816 -0.000064490 -0.000018692 12 1 0.000002488 -0.000012399 -0.000025618 13 1 -0.000015845 0.000005880 -0.000025170 14 1 -0.000131280 0.000244524 0.000024829 15 1 -0.000150633 -0.000112000 0.000020078 16 1 -0.000090551 0.000150260 -0.000011322 17 1 0.000164319 -0.000045920 -0.000023885 18 6 0.000562512 -0.000911645 0.000339475 19 6 -0.000366392 0.000570603 -0.000182460 20 6 0.000570463 -0.000477796 -0.000109150 21 8 -0.000082501 0.000118821 0.000118429 22 8 -0.000224170 -0.000108817 0.000464033 23 6 -0.000362310 0.000776738 -0.000106520 24 8 0.000081395 -0.000319621 -0.000429003 25 1 0.000134885 -0.000034608 0.000044670 26 1 -0.000101990 0.000149888 -0.000027965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911645 RMS 0.000265418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362525 RMS 0.000095377 Search for a saddle point. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00776 0.00136 0.01104 0.01283 0.01422 Eigenvalues --- 0.01617 0.01779 0.02148 0.02201 0.02327 Eigenvalues --- 0.02433 0.02991 0.03124 0.03496 0.03623 Eigenvalues --- 0.04020 0.04095 0.04191 0.04660 0.05070 Eigenvalues --- 0.05584 0.05646 0.05783 0.05818 0.06531 Eigenvalues --- 0.07073 0.07549 0.07689 0.07986 0.08696 Eigenvalues --- 0.09666 0.10558 0.13702 0.14038 0.14494 Eigenvalues --- 0.15694 0.15813 0.15998 0.16001 0.16016 Eigenvalues --- 0.16052 0.16366 0.18187 0.19523 0.20420 Eigenvalues --- 0.22476 0.24965 0.30069 0.31677 0.32553 Eigenvalues --- 0.32741 0.33140 0.33382 0.33865 0.34155 Eigenvalues --- 0.34428 0.34774 0.34845 0.34945 0.35141 Eigenvalues --- 0.35856 0.35868 0.36136 0.41901 0.42529 Eigenvalues --- 0.42599 0.44172 0.45394 0.46293 0.48588 Eigenvalues --- 0.99201 1.03467 Eigenvectors required to have negative eigenvalues: R14 R7 D8 D5 D2 1 -0.48046 -0.30213 0.19617 0.18996 0.18856 R19 D67 D74 D29 D66 1 -0.17926 0.17685 -0.16666 0.16618 0.15274 RFO step: Lambda0=2.917813778D-06 Lambda=-1.94903773D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283630 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83879 -0.00001 0.00000 0.00009 0.00009 2.83888 R2 2.07008 0.00004 0.00000 0.00004 0.00004 2.07011 R3 2.06966 -0.00003 0.00000 -0.00005 -0.00005 2.06960 R4 2.07647 0.00002 0.00000 0.00010 0.00010 2.07657 R5 2.63362 -0.00006 0.00000 -0.00105 -0.00105 2.63257 R6 2.05488 0.00003 0.00000 0.00008 0.00008 2.05496 R7 4.33251 0.00000 0.00000 0.00354 0.00354 4.33605 R8 2.64144 -0.00036 0.00000 0.00011 0.00011 2.64156 R9 2.05890 -0.00000 0.00000 0.00002 0.00002 2.05892 R10 2.63588 0.00036 0.00000 -0.00017 -0.00017 2.63571 R11 2.05441 -0.00001 0.00000 -0.00005 -0.00005 2.05436 R12 2.05512 0.00002 0.00000 -0.00003 -0.00003 2.05510 R13 2.84161 0.00012 0.00000 0.00021 0.00021 2.84182 R14 4.17746 -0.00036 0.00000 0.00574 0.00574 4.18320 R15 2.69207 0.00001 0.00000 0.00008 0.00008 2.69215 R16 2.07480 0.00004 0.00000 0.00019 0.00019 2.07499 R17 2.08785 0.00003 0.00000 0.00016 0.00016 2.08800 R18 1.83082 -0.00002 0.00000 -0.00004 -0.00004 1.83079 R19 4.50958 0.00007 0.00000 0.00335 0.00335 4.51293 R20 2.64928 -0.00001 0.00000 -0.00095 -0.00095 2.64834 R21 2.80188 0.00008 0.00000 -0.00018 -0.00018 2.80171 R22 2.04354 -0.00001 0.00000 -0.00011 -0.00011 2.04343 R23 2.78719 -0.00019 0.00000 -0.00009 -0.00009 2.78710 R24 2.04162 0.00004 0.00000 0.00011 0.00011 2.04173 R25 2.27526 -0.00007 0.00000 -0.00010 -0.00010 2.27515 R26 2.65074 0.00024 0.00000 -0.00002 -0.00002 2.65072 R27 2.63815 -0.00030 0.00000 -0.00032 -0.00032 2.63783 R28 2.27697 -0.00036 0.00000 -0.00046 -0.00046 2.27651 A1 1.93700 -0.00006 0.00000 -0.00043 -0.00043 1.93657 A2 1.94838 0.00005 0.00000 0.00034 0.00034 1.94872 A3 1.92299 0.00002 0.00000 0.00013 0.00013 1.92312 A4 1.90309 0.00001 0.00000 -0.00006 -0.00006 1.90303 A5 1.86410 0.00001 0.00000 0.00028 0.00028 1.86438 A6 1.88562 -0.00002 0.00000 -0.00026 -0.00026 1.88536 A7 2.14293 -0.00001 0.00000 0.00056 0.00056 2.14349 A8 2.00617 -0.00000 0.00000 0.00014 0.00014 2.00631 A9 1.87710 -0.00005 0.00000 -0.00118 -0.00118 1.87592 A10 2.05751 0.00003 0.00000 0.00015 0.00015 2.05765 A11 1.68987 0.00005 0.00000 0.00023 0.00023 1.69009 A12 1.49576 -0.00004 0.00000 -0.00120 -0.00120 1.49456 A13 2.15546 -0.00002 0.00000 -0.00028 -0.00028 2.15518 A14 2.05532 -0.00002 0.00000 0.00005 0.00005 2.05537 A15 2.05519 0.00003 0.00000 0.00024 0.00024 2.05543 A16 2.14657 -0.00010 0.00000 0.00032 0.00032 2.14689 A17 2.06567 0.00003 0.00000 -0.00031 -0.00031 2.06536 A18 2.04919 0.00007 0.00000 0.00007 0.00007 2.04927 A19 2.07405 0.00001 0.00000 0.00088 0.00087 2.07492 A20 2.12283 -0.00004 0.00000 -0.00032 -0.00032 2.12251 A21 1.72901 0.00007 0.00000 -0.00075 -0.00075 1.72827 A22 1.98857 0.00000 0.00000 0.00049 0.00049 1.98906 A23 1.57134 0.00004 0.00000 -0.00205 -0.00205 1.56929 A24 1.81809 -0.00005 0.00000 0.00057 0.00057 1.81866 A25 1.89815 -0.00011 0.00000 -0.00065 -0.00065 1.89749 A26 1.90203 0.00011 0.00000 0.00045 0.00045 1.90248 A27 1.89939 -0.00001 0.00000 0.00046 0.00046 1.89985 A28 1.95146 -0.00010 0.00000 -0.00240 -0.00240 1.94906 A29 1.93602 0.00016 0.00000 0.00225 0.00225 1.93827 A30 1.87592 -0.00005 0.00000 -0.00005 -0.00005 1.87587 A31 1.88121 0.00001 0.00000 -0.00007 -0.00007 1.88114 A32 2.33576 -0.00019 0.00000 -0.00030 -0.00030 2.33546 A33 1.93361 -0.00003 0.00000 -0.00065 -0.00065 1.93296 A34 1.70909 0.00007 0.00000 -0.00008 -0.00008 1.70901 A35 1.55402 0.00009 0.00000 -0.00030 -0.00030 1.55372 A36 1.86354 -0.00006 0.00000 -0.00003 -0.00003 1.86351 A37 2.20333 0.00000 0.00000 0.00065 0.00065 2.20398 A38 2.08911 -0.00002 0.00000 -0.00008 -0.00008 2.08903 A39 1.89754 -0.00005 0.00000 0.00005 0.00005 1.89759 A40 1.68192 -0.00005 0.00000 -0.00198 -0.00198 1.67993 A41 1.59009 0.00000 0.00000 -0.00100 -0.00100 1.58908 A42 1.87626 -0.00004 0.00000 -0.00006 -0.00006 1.87620 A43 2.20202 0.00001 0.00000 0.00004 0.00004 2.20206 A44 2.08883 0.00008 0.00000 0.00155 0.00155 2.09037 A45 2.28368 0.00006 0.00000 -0.00002 -0.00003 2.28365 A46 1.88396 0.00011 0.00000 0.00050 0.00050 1.88446 A47 2.11537 -0.00017 0.00000 -0.00040 -0.00040 2.11496 A48 1.89624 -0.00016 0.00000 -0.00069 -0.00069 1.89555 A49 1.88945 0.00014 0.00000 0.00042 0.00041 1.88986 A50 2.27568 -0.00001 0.00000 0.00047 0.00046 2.27614 A51 2.11792 -0.00013 0.00000 -0.00097 -0.00097 2.11695 A52 1.67870 0.00008 0.00000 0.00103 0.00103 1.67973 D1 -2.48315 -0.00010 0.00000 -0.00856 -0.00856 -2.49171 D2 1.07842 -0.00016 0.00000 -0.01079 -0.01079 1.06763 D3 -0.55280 -0.00009 0.00000 -0.00888 -0.00888 -0.56168 D4 -0.35615 -0.00010 0.00000 -0.00870 -0.00870 -0.36486 D5 -3.07777 -0.00016 0.00000 -0.01094 -0.01094 -3.08871 D6 1.57419 -0.00009 0.00000 -0.00903 -0.00903 1.56516 D7 1.73899 -0.00009 0.00000 -0.00872 -0.00872 1.73028 D8 -0.98262 -0.00014 0.00000 -0.01095 -0.01095 -0.99357 D9 -2.61384 -0.00008 0.00000 -0.00904 -0.00904 -2.62289 D10 3.05770 -0.00003 0.00000 -0.00031 -0.00031 3.05739 D11 0.11916 -0.00004 0.00000 -0.00038 -0.00038 0.11878 D12 -0.51544 0.00002 0.00000 0.00199 0.00199 -0.51345 D13 2.82920 0.00001 0.00000 0.00192 0.00192 2.83113 D14 1.03324 0.00000 0.00000 0.00076 0.00076 1.03400 D15 -1.90530 -0.00001 0.00000 0.00069 0.00069 -1.90460 D16 3.13651 -0.00005 0.00000 0.00034 0.00034 3.13684 D17 1.20032 0.00003 0.00000 0.00119 0.00119 1.20151 D18 -0.89464 -0.00005 0.00000 -0.00006 -0.00006 -0.89470 D19 -0.92014 -0.00006 0.00000 0.00061 0.00061 -0.91953 D20 -2.85633 0.00002 0.00000 0.00147 0.00147 -2.85486 D21 1.33190 -0.00006 0.00000 0.00021 0.00021 1.33211 D22 1.13247 -0.00003 0.00000 0.00064 0.00064 1.13311 D23 -0.80372 0.00004 0.00000 0.00149 0.00149 -0.80222 D24 -2.89868 -0.00004 0.00000 0.00024 0.00024 -2.89844 D25 0.01183 -0.00003 0.00000 -0.00021 -0.00021 0.01162 D26 -2.90119 -0.00003 0.00000 -0.00066 -0.00066 -2.90186 D27 2.95039 -0.00002 0.00000 -0.00017 -0.00017 2.95022 D28 0.03736 -0.00003 0.00000 -0.00062 -0.00062 0.03674 D29 0.59920 0.00003 0.00000 -0.00317 -0.00317 0.59603 D30 -3.03094 -0.00003 0.00000 -0.00057 -0.00057 -3.03152 D31 -1.06018 -0.00006 0.00000 -0.00055 -0.00055 -1.06073 D32 -2.76895 0.00003 0.00000 -0.00277 -0.00277 -2.77171 D33 -0.11590 -0.00003 0.00000 -0.00017 -0.00017 -0.11608 D34 1.85486 -0.00006 0.00000 -0.00015 -0.00015 1.85471 D35 0.63095 0.00015 0.00000 0.00010 0.00010 0.63105 D36 2.76237 0.00003 0.00000 -0.00297 -0.00297 2.75940 D37 -1.48001 0.00003 0.00000 -0.00252 -0.00252 -1.48253 D38 -2.97723 0.00009 0.00000 0.00269 0.00269 -2.97454 D39 -0.84581 -0.00003 0.00000 -0.00038 -0.00038 -0.84619 D40 1.19499 -0.00003 0.00000 0.00007 0.00007 1.19506 D41 -1.29351 0.00012 0.00000 0.00078 0.00078 -1.29273 D42 0.83790 -0.00001 0.00000 -0.00228 -0.00229 0.83562 D43 2.87871 -0.00001 0.00000 -0.00184 -0.00184 2.87687 D44 0.83504 0.00005 0.00000 0.00125 0.00125 0.83629 D45 2.77892 0.00001 0.00000 0.00098 0.00098 2.77991 D46 -1.41226 0.00001 0.00000 0.00086 0.00086 -1.41141 D47 -1.24608 0.00003 0.00000 0.00080 0.00080 -1.24528 D48 0.69780 -0.00001 0.00000 0.00054 0.00053 0.69833 D49 2.78980 -0.00001 0.00000 0.00041 0.00041 2.79021 D50 3.03442 0.00002 0.00000 0.00079 0.00080 3.03521 D51 -1.30489 -0.00002 0.00000 0.00053 0.00053 -1.30436 D52 0.78711 -0.00002 0.00000 0.00040 0.00040 0.78751 D53 3.05356 0.00002 0.00000 0.00133 0.00133 3.05490 D54 0.95243 0.00003 0.00000 0.00271 0.00271 0.95514 D55 -1.14132 0.00004 0.00000 0.00286 0.00286 -1.13846 D56 -0.30818 0.00009 0.00000 0.00391 0.00391 -0.30427 D57 1.79068 -0.00003 0.00000 0.00188 0.00188 1.79256 D58 -2.36386 0.00008 0.00000 0.00315 0.00315 -2.36070 D59 -0.05324 -0.00011 0.00000 -0.00474 -0.00474 -0.05798 D60 0.05422 -0.00004 0.00000 -0.00145 -0.00145 0.05277 D61 1.85671 -0.00013 0.00000 -0.00370 -0.00370 1.85302 D62 -1.79304 -0.00000 0.00000 -0.00015 -0.00015 -1.79319 D63 -1.78834 -0.00008 0.00000 -0.00107 -0.00107 -1.78941 D64 0.01416 -0.00017 0.00000 -0.00332 -0.00332 0.01084 D65 2.64759 -0.00004 0.00000 0.00023 0.00023 2.64782 D66 1.88391 0.00006 0.00000 -0.00204 -0.00204 1.88187 D67 -2.59678 -0.00003 0.00000 -0.00428 -0.00428 -2.60106 D68 0.03665 0.00010 0.00000 -0.00073 -0.00073 0.03592 D69 -1.91291 0.00018 0.00000 0.00326 0.00326 -1.90965 D70 1.21058 0.00000 0.00000 -0.00216 -0.00216 1.20843 D71 0.08715 0.00016 0.00000 0.00251 0.00251 0.08966 D72 -3.07254 -0.00001 0.00000 -0.00290 -0.00290 -3.07545 D73 2.73956 0.00004 0.00000 0.00366 0.00366 2.74322 D74 -0.42013 -0.00014 0.00000 -0.00175 -0.00175 -0.42188 D75 -1.27698 -0.00008 0.00000 -0.00229 -0.00229 -1.27927 D76 1.84368 0.00007 0.00000 0.00232 0.00232 1.84600 D77 3.05230 0.00000 0.00000 -0.00156 -0.00156 3.05073 D78 -0.11023 0.00015 0.00000 0.00305 0.00305 -0.10718 D79 0.37986 -0.00009 0.00000 -0.00436 -0.00436 0.37550 D80 -2.78267 0.00005 0.00000 0.00025 0.00025 -2.78242 D81 0.16630 -0.00005 0.00000 -0.00153 -0.00153 0.16477 D82 -2.99381 0.00008 0.00000 0.00255 0.00255 -2.99126 D83 -0.15788 -0.00005 0.00000 -0.00052 -0.00052 -0.15840 D84 2.99985 0.00011 0.00000 0.00429 0.00429 3.00414 D85 -0.63640 0.00012 0.00000 0.00206 0.00206 -0.63434 D86 2.48506 -0.00008 0.00000 -0.00394 -0.00394 2.48112 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.017571 0.001800 NO RMS Displacement 0.002836 0.001200 NO Predicted change in Energy=-8.293769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019433 -0.004151 0.001974 2 6 0 0.009875 -0.026408 1.503792 3 6 0 1.195185 -0.042460 2.235570 4 6 0 1.241394 0.034852 3.630517 5 6 0 0.098315 0.122266 4.424919 6 1 0 -0.802593 -0.398019 4.108145 7 6 0 0.185412 0.344162 5.909734 8 8 0 1.278389 1.217613 6.178131 9 1 0 1.273949 1.414231 7.126769 10 1 0 -0.765295 0.763234 6.265014 11 1 0 0.325179 -0.631583 6.408978 12 1 0 2.197381 0.243111 4.104383 13 1 0 2.130493 0.075688 1.689386 14 1 0 -0.883920 -0.429403 1.974165 15 1 0 -0.838617 0.623974 -0.364666 16 1 0 0.925006 0.361045 -0.415280 17 1 0 -0.195114 -1.016019 -0.388902 18 6 0 -0.725915 2.020703 3.639525 19 6 0 -0.736796 2.015189 2.238140 20 6 0 -2.136000 1.839367 1.806220 21 8 0 -2.629318 1.857852 0.708125 22 8 0 -2.914899 1.601748 2.948337 23 6 0 -2.129182 1.831450 4.078983 24 8 0 -2.608055 1.830801 5.184391 25 1 0 -0.036334 2.525615 1.593031 26 1 0 -0.034802 2.560849 4.271901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502269 0.000000 3 C 2.542777 1.393096 0.000000 4 C 3.841553 2.458322 1.397852 0.000000 5 C 4.426318 2.926245 2.454284 1.394756 0.000000 6 H 4.198704 2.753335 2.761173 2.143219 1.087510 7 C 5.921564 4.424981 3.829961 2.530929 1.503828 8 O 6.428216 5.000616 4.139867 2.809027 2.380359 9 H 7.378845 5.940639 5.104115 3.758660 3.217341 10 H 6.353806 4.888113 4.552916 3.390858 2.131340 11 H 6.446869 4.952423 4.303639 3.000571 2.134536 12 H 4.669600 3.408944 2.139723 1.087121 2.126834 13 H 2.734212 2.131171 1.089531 2.135452 3.408087 14 H 2.194929 1.087440 2.130900 2.734226 2.697280 15 H 1.095457 2.152689 3.367745 4.542576 4.906086 16 H 1.095186 2.161116 2.694961 4.071237 4.916092 17 H 1.098875 2.145610 3.125476 4.395863 4.955267 18 C 4.222669 3.048509 3.149343 2.795352 2.213654 19 C 3.097221 2.294537 2.822495 3.126289 3.010411 20 C 3.336722 2.859608 3.849988 4.241594 3.846841 21 O 3.282865 3.338991 4.535537 5.181324 4.926134 22 O 4.432119 3.645806 4.483776 4.493918 3.667236 23 C 4.943933 3.828682 4.238057 3.845734 2.828909 24 O 6.076632 4.883604 5.164232 4.523076 3.289427 25 H 2.988555 2.554000 2.919676 3.462346 3.716693 26 H 4.981138 3.789238 3.526576 2.901846 2.447002 6 7 8 9 10 6 H 0.000000 7 C 2.184653 0.000000 8 O 3.350461 1.424623 0.000000 9 H 4.087587 1.952213 0.968810 0.000000 10 H 2.449894 1.098039 2.095388 2.307582 0.000000 11 H 2.572985 1.104924 2.093185 2.366588 1.776338 12 H 3.067720 2.705092 2.468731 3.370321 3.703553 13 H 3.831160 4.654757 4.709449 5.664848 5.458451 14 H 2.135760 4.150973 5.006153 5.882577 4.455091 15 H 4.588224 6.363570 6.902341 7.823620 6.631547 16 H 4.901239 6.368130 6.658202 7.623219 6.902550 17 H 4.579780 6.455053 7.091280 8.034275 6.911255 18 C 2.464894 2.965663 3.332673 4.065481 2.911352 19 C 3.053657 4.138044 4.496735 5.320051 4.217098 20 C 3.476022 4.946051 5.581956 6.333777 4.787247 21 O 4.470572 6.104973 6.752854 7.525376 5.962531 22 O 3.131462 4.468033 5.306863 5.919536 4.040327 23 C 2.594459 3.304697 4.049044 4.587414 2.789265 24 O 3.063599 3.246487 4.058074 4.360770 2.388139 25 H 3.931994 4.841677 4.945959 5.794331 5.046264 26 H 3.061244 2.764904 2.676278 3.343327 2.781642 11 12 13 14 15 11 H 0.000000 12 H 3.095381 0.000000 13 H 5.102347 2.421718 0.000000 14 H 4.601126 3.805854 3.069675 0.000000 15 H 6.986636 5.416155 3.651761 2.565499 0.000000 16 H 6.922109 4.696829 2.442180 3.099430 1.783832 17 H 6.828592 5.243954 3.304475 2.530347 1.761891 18 C 3.976089 3.452765 3.968022 2.966717 4.242299 19 C 5.052631 3.902886 3.504874 2.463201 2.953040 20 C 5.774805 5.158273 4.618136 2.596772 2.805909 21 O 6.886658 6.118740 5.176368 3.143375 2.424860 22 O 5.240411 5.414586 5.419391 3.033061 4.030257 23 C 4.185605 4.608971 5.190155 3.330524 4.782214 24 O 4.020797 5.174881 6.144048 4.287973 5.948056 25 H 5.769916 4.062782 3.272089 3.097708 2.844727 26 H 3.858536 3.222206 4.187352 3.865514 5.088748 16 17 18 19 20 16 H 0.000000 17 H 1.775294 0.000000 18 C 4.682035 5.072638 0.000000 19 C 3.540962 4.047591 1.401439 0.000000 20 C 4.060819 4.091311 2.319964 1.474869 0.000000 21 O 4.016925 3.922748 3.498938 2.438716 1.203959 22 O 5.253391 5.038561 2.333434 2.327970 1.402703 23 C 5.629259 5.640097 1.482599 2.315427 2.272787 24 O 6.782257 6.707329 2.442361 3.495140 3.411004 25 H 3.105294 4.061581 2.217790 1.080438 2.219230 26 H 5.265931 5.877310 1.081339 2.219623 3.318909 21 22 23 24 25 21 O 0.000000 22 O 2.272816 0.000000 23 C 3.407861 1.395878 0.000000 24 O 4.476398 2.268603 1.204677 0.000000 25 H 2.820023 3.313082 3.322925 4.471507 0.000000 26 H 4.463879 3.311594 2.226133 2.826170 2.679102 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.746326 2.035764 -0.255291 2 6 0 -1.323200 1.590379 -0.437380 3 6 0 -0.234611 2.348443 -0.011904 4 6 0 1.089275 1.905842 -0.085527 5 6 0 1.446902 0.662653 -0.606995 6 1 0 0.868409 0.252784 -1.431635 7 6 0 2.862634 0.159370 -0.544477 8 8 0 3.444651 0.583196 0.684824 9 1 0 4.326442 0.186731 0.746900 10 1 0 2.857406 -0.934946 -0.634660 11 1 0 3.422774 0.560875 -1.408127 12 1 0 1.847988 2.453547 0.467833 13 1 0 -0.438066 3.246000 0.571257 14 1 0 -1.164326 0.881417 -1.246489 15 1 0 -3.395389 1.186047 -0.017123 16 1 0 -2.836483 2.787056 0.536457 17 1 0 -3.127989 2.476138 -1.186918 18 6 0 0.345678 -0.636704 0.806950 19 6 0 -0.975552 -0.195441 0.960795 20 6 0 -1.845739 -1.139495 0.235003 21 8 0 -3.045536 -1.206819 0.161036 22 8 0 -1.023815 -2.043073 -0.454609 23 6 0 0.294128 -1.856443 -0.034287 24 8 0 1.172141 -2.607133 -0.376052 25 1 0 -1.368734 0.359776 1.800133 26 1 0 1.149312 -0.511003 1.519456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9137781 0.6171677 0.4028077 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8079949491 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000032 0.000101 Ang= -0.01 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) = -689.100615655 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0091 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 0.000012510 0.000030291 0.000055420 2 6 0.000019506 -0.000403434 -0.000190083 3 6 -0.000002679 -0.000039119 0.000147383 4 6 0.000190627 -0.000122267 -0.000058758 5 6 -0.000282413 0.000295125 -0.000238606 6 1 0.000029318 -0.000045436 0.000011881 7 6 -0.000131929 0.000065182 -0.000045021 8 8 0.000010235 0.000001851 0.000017477 9 1 0.000042504 -0.000034359 0.000016997 10 1 0.000051878 -0.000008576 0.000154369 11 1 0.000051025 0.000045996 -0.000013851 12 1 -0.000009344 -0.000005533 0.000016157 13 1 -0.000004176 0.000008637 -0.000000907 14 1 -0.000084946 0.000214378 -0.000018303 15 1 -0.000090500 -0.000112994 0.000010797 16 1 -0.000049524 0.000128327 0.000009402 17 1 0.000142729 -0.000036383 -0.000003998 18 6 0.000402196 -0.000512660 0.000282232 19 6 -0.000320459 0.000531894 -0.000050719 20 6 0.000314833 0.000192908 -0.000148480 21 8 -0.000058265 -0.000092424 -0.000055692 22 8 0.000039823 -0.000043815 0.000228455 23 6 -0.000265263 -0.000086299 -0.000143303 24 8 -0.000001822 0.000005804 0.000058475 25 1 0.000035791 -0.000111585 -0.000007922 26 1 -0.000041654 0.000134490 -0.000033401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531894 RMS 0.000157748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217742 RMS 0.000055892 Search for a saddle point. Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 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 --- -0.00788 0.00089 0.00929 0.01277 0.01426 Eigenvalues --- 0.01573 0.01652 0.02148 0.02187 0.02319 Eigenvalues --- 0.02465 0.03048 0.03169 0.03419 0.03514 Eigenvalues --- 0.03716 0.04106 0.04209 0.04641 0.05069 Eigenvalues --- 0.05601 0.05649 0.05795 0.05849 0.06521 Eigenvalues --- 0.07050 0.07513 0.07690 0.07962 0.08687 Eigenvalues --- 0.09658 0.10550 0.13688 0.14038 0.14490 Eigenvalues --- 0.15695 0.15813 0.15998 0.16000 0.16016 Eigenvalues --- 0.16057 0.16355 0.18189 0.19515 0.20401 Eigenvalues --- 0.22491 0.24958 0.30055 0.31671 0.32537 Eigenvalues --- 0.32741 0.33140 0.33381 0.33864 0.34155 Eigenvalues --- 0.34428 0.34774 0.34845 0.34945 0.35141 Eigenvalues --- 0.35855 0.35868 0.36123 0.41902 0.42530 Eigenvalues --- 0.42599 0.44074 0.45355 0.46275 0.48588 Eigenvalues --- 0.99201 1.03463 Eigenvectors required to have negative eigenvalues: R14 R7 D8 D5 D2 1 -0.41372 -0.34561 0.24064 0.23372 0.23247 R19 D9 D6 D3 D67 1 -0.16751 0.16680 0.15988 0.15863 0.15445 RFO step: Lambda0=1.496758605D-06 Lambda=-2.36760761D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01112074 RMS(Int)= 0.00011204 Iteration 2 RMS(Cart)= 0.00014926 RMS(Int)= 0.00003023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 -0.00007 0.00000 -0.00017 -0.00017 2.83870 R2 2.07011 -0.00000 0.00000 -0.00027 -0.00027 2.06984 R3 2.06960 -0.00000 0.00000 0.00003 0.00003 2.06963 R4 2.07657 0.00001 0.00000 0.00015 0.00015 2.07672 R5 2.63257 0.00008 0.00000 0.00124 0.00124 2.63381 R6 2.05496 -0.00002 0.00000 0.00002 0.00002 2.05499 R7 4.33605 0.00022 0.00000 -0.01066 -0.01064 4.32541 R8 2.64156 -0.00007 0.00000 -0.00106 -0.00106 2.64050 R9 2.05892 -0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.63571 0.00010 0.00000 0.00091 0.00090 2.63661 R11 2.05436 -0.00000 0.00000 -0.00015 -0.00015 2.05421 R12 2.05510 -0.00001 0.00000 -0.00015 -0.00015 2.05494 R13 2.84182 0.00009 0.00000 0.00015 0.00012 2.84194 R14 4.18320 -0.00022 0.00000 -0.01057 -0.01059 4.17260 R15 2.69215 0.00003 0.00000 -0.00028 -0.00028 2.69187 R16 2.07499 -0.00001 0.00000 0.00022 0.00020 2.07519 R17 2.08800 -0.00004 0.00000 -0.00019 -0.00019 2.08781 R18 1.83079 0.00001 0.00000 -0.00003 -0.00003 1.83075 R19 4.51293 0.00002 0.00000 -0.00750 -0.00750 4.50543 R20 2.64834 0.00014 0.00000 0.00179 0.00178 2.65012 R21 2.80171 0.00011 0.00000 0.00008 0.00009 2.80180 R22 2.04343 0.00002 0.00000 0.00007 0.00007 2.04350 R23 2.78710 -0.00016 0.00000 -0.00011 -0.00010 2.78699 R24 2.04173 -0.00003 0.00000 -0.00006 -0.00006 2.04167 R25 2.27515 0.00007 0.00000 0.00010 0.00010 2.27525 R26 2.65072 0.00021 0.00000 0.00009 0.00010 2.65083 R27 2.63783 -0.00011 0.00000 0.00022 0.00022 2.63804 R28 2.27651 0.00008 0.00000 0.00011 0.00015 2.27666 A1 1.93657 -0.00001 0.00000 -0.00016 -0.00016 1.93641 A2 1.94872 -0.00000 0.00000 -0.00022 -0.00022 1.94850 A3 1.92312 -0.00000 0.00000 -0.00023 -0.00023 1.92289 A4 1.90303 0.00001 0.00000 0.00010 0.00010 1.90313 A5 1.86438 0.00001 0.00000 0.00096 0.00096 1.86534 A6 1.88536 0.00000 0.00000 -0.00040 -0.00040 1.88496 A7 2.14349 0.00001 0.00000 -0.00075 -0.00075 2.14274 A8 2.00631 -0.00001 0.00000 -0.00042 -0.00042 2.00589 A9 1.87592 0.00002 0.00000 -0.00119 -0.00119 1.87473 A10 2.05765 0.00001 0.00000 -0.00028 -0.00028 2.05737 A11 1.69009 -0.00003 0.00000 0.00179 0.00179 1.69188 A12 1.49456 -0.00002 0.00000 0.00312 0.00311 1.49768 A13 2.15518 0.00004 0.00000 0.00003 0.00002 2.15520 A14 2.05537 -0.00002 0.00000 -0.00005 -0.00005 2.05532 A15 2.05543 -0.00002 0.00000 -0.00003 -0.00003 2.05540 A16 2.14689 -0.00005 0.00000 -0.00020 -0.00022 2.14667 A17 2.06536 0.00004 0.00000 0.00074 0.00075 2.06611 A18 2.04927 0.00000 0.00000 -0.00050 -0.00049 2.04878 A19 2.07492 0.00001 0.00000 -0.00062 -0.00063 2.07429 A20 2.12251 -0.00006 0.00000 -0.00152 -0.00149 2.12101 A21 1.72827 0.00006 0.00000 0.00212 0.00215 1.73042 A22 1.98906 0.00003 0.00000 -0.00082 -0.00084 1.98822 A23 1.56929 0.00003 0.00000 -0.00095 -0.00094 1.56835 A24 1.81866 -0.00002 0.00000 0.00504 0.00498 1.82363 A25 1.89749 -0.00003 0.00000 0.00079 0.00084 1.89834 A26 1.90248 0.00008 0.00000 0.00193 0.00175 1.90423 A27 1.89985 -0.00001 0.00000 -0.00204 -0.00200 1.89785 A28 1.94906 0.00004 0.00000 0.00045 0.00049 1.94955 A29 1.93827 -0.00003 0.00000 -0.00059 -0.00061 1.93765 A30 1.87587 -0.00003 0.00000 -0.00057 -0.00052 1.87535 A31 1.88114 0.00002 0.00000 0.00006 0.00006 1.88120 A32 2.33546 -0.00010 0.00000 0.00217 0.00191 2.33738 A33 1.93296 0.00004 0.00000 0.00054 0.00053 1.93349 A34 1.70901 -0.00000 0.00000 -0.00185 -0.00185 1.70716 A35 1.55372 0.00003 0.00000 0.00528 0.00528 1.55900 A36 1.86351 -0.00002 0.00000 -0.00011 -0.00010 1.86341 A37 2.20398 -0.00003 0.00000 -0.00186 -0.00186 2.20212 A38 2.08903 0.00002 0.00000 -0.00045 -0.00047 2.08856 A39 1.89759 -0.00007 0.00000 0.00083 0.00082 1.89841 A40 1.67993 -0.00003 0.00000 0.00066 0.00066 1.68060 A41 1.58908 0.00001 0.00000 0.00110 0.00110 1.59019 A42 1.87620 0.00005 0.00000 0.00001 0.00000 1.87620 A43 2.20206 0.00001 0.00000 -0.00073 -0.00073 2.20133 A44 2.09037 -0.00001 0.00000 -0.00062 -0.00062 2.08975 A45 2.28365 0.00008 0.00000 0.00043 0.00043 2.28408 A46 1.88446 -0.00005 0.00000 -0.00052 -0.00051 1.88395 A47 2.11496 -0.00003 0.00000 0.00008 0.00008 2.11504 A48 1.89555 0.00007 0.00000 0.00082 0.00082 1.89638 A49 1.88986 -0.00004 0.00000 -0.00052 -0.00053 1.88933 A50 2.27614 -0.00005 0.00000 0.00029 0.00026 2.27640 A51 2.11695 0.00010 0.00000 0.00023 0.00026 2.11721 A52 1.67973 0.00003 0.00000 -0.00052 -0.00060 1.67913 D1 -2.49171 -0.00007 0.00000 -0.02221 -0.02221 -2.51392 D2 1.06763 -0.00011 0.00000 -0.01836 -0.01836 1.04927 D3 -0.56168 -0.00009 0.00000 -0.02124 -0.02124 -0.58292 D4 -0.36486 -0.00007 0.00000 -0.02235 -0.02235 -0.38721 D5 -3.08871 -0.00011 0.00000 -0.01851 -0.01851 -3.10721 D6 1.56516 -0.00009 0.00000 -0.02139 -0.02138 1.54378 D7 1.73028 -0.00007 0.00000 -0.02315 -0.02315 1.70712 D8 -0.99357 -0.00011 0.00000 -0.01930 -0.01930 -1.01288 D9 -2.62289 -0.00009 0.00000 -0.02218 -0.02218 -2.64507 D10 3.05739 -0.00000 0.00000 -0.00140 -0.00141 3.05598 D11 0.11878 -0.00001 0.00000 -0.00105 -0.00105 0.11773 D12 -0.51345 0.00003 0.00000 -0.00539 -0.00540 -0.51885 D13 2.83113 0.00002 0.00000 -0.00504 -0.00504 2.82609 D14 1.03400 -0.00001 0.00000 -0.00094 -0.00095 1.03306 D15 -1.90460 -0.00002 0.00000 -0.00059 -0.00059 -1.90519 D16 3.13684 0.00002 0.00000 0.00382 0.00382 3.14066 D17 1.20151 -0.00001 0.00000 0.00334 0.00334 1.20485 D18 -0.89470 0.00001 0.00000 0.00376 0.00376 -0.89094 D19 -0.91953 0.00002 0.00000 0.00339 0.00338 -0.91615 D20 -2.85486 -0.00000 0.00000 0.00291 0.00291 -2.85196 D21 1.33211 0.00001 0.00000 0.00333 0.00332 1.33543 D22 1.13311 0.00003 0.00000 0.00337 0.00336 1.13647 D23 -0.80222 0.00001 0.00000 0.00288 0.00289 -0.79934 D24 -2.89844 0.00002 0.00000 0.00330 0.00330 -2.89513 D25 0.01162 -0.00003 0.00000 -0.00295 -0.00295 0.00867 D26 -2.90186 -0.00002 0.00000 -0.00312 -0.00311 -2.90496 D27 2.95022 -0.00002 0.00000 -0.00331 -0.00332 2.94690 D28 0.03674 -0.00001 0.00000 -0.00348 -0.00347 0.03327 D29 0.59603 0.00003 0.00000 0.00379 0.00381 0.59984 D30 -3.03152 -0.00003 0.00000 -0.00339 -0.00334 -3.03486 D31 -1.06073 -0.00003 0.00000 0.00382 0.00382 -1.05692 D32 -2.77171 0.00003 0.00000 0.00411 0.00411 -2.76760 D33 -0.11608 -0.00003 0.00000 -0.00308 -0.00304 -0.11912 D34 1.85471 -0.00003 0.00000 0.00414 0.00412 1.85883 D35 0.63105 0.00001 0.00000 -0.01816 -0.01816 0.61289 D36 2.75940 0.00008 0.00000 -0.01594 -0.01596 2.74344 D37 -1.48253 0.00007 0.00000 -0.01669 -0.01672 -1.49926 D38 -2.97454 -0.00005 0.00000 -0.02495 -0.02493 -2.99947 D39 -0.84619 0.00002 0.00000 -0.02274 -0.02272 -0.86892 D40 1.19506 0.00001 0.00000 -0.02349 -0.02348 1.17157 D41 -1.29273 -0.00002 0.00000 -0.02389 -0.02389 -1.31662 D42 0.83562 0.00005 0.00000 -0.02167 -0.02169 0.81393 D43 2.87687 0.00005 0.00000 -0.02242 -0.02245 2.85442 D44 0.83629 0.00002 0.00000 0.00083 0.00083 0.83713 D45 2.77991 0.00001 0.00000 0.00002 0.00002 2.77993 D46 -1.41141 0.00003 0.00000 0.00024 0.00023 -1.41118 D47 -1.24528 0.00000 0.00000 0.00145 0.00146 -1.24382 D48 0.69833 -0.00001 0.00000 0.00064 0.00065 0.69899 D49 2.79021 0.00001 0.00000 0.00086 0.00086 2.79106 D50 3.03521 -0.00003 0.00000 0.00198 0.00202 3.03723 D51 -1.30436 -0.00004 0.00000 0.00117 0.00122 -1.30315 D52 0.78751 -0.00002 0.00000 0.00139 0.00142 0.78893 D53 3.05490 0.00008 0.00000 0.00692 0.00685 3.06175 D54 0.95514 -0.00001 0.00000 0.00373 0.00381 0.95895 D55 -1.13846 0.00003 0.00000 0.00455 0.00455 -1.13391 D56 -0.30427 0.00003 0.00000 0.04152 0.04153 -0.26274 D57 1.79256 0.00007 0.00000 0.04406 0.04404 1.83660 D58 -2.36070 0.00002 0.00000 0.04322 0.04324 -2.31746 D59 -0.05798 -0.00002 0.00000 -0.03623 -0.03623 -0.09421 D60 0.05277 -0.00000 0.00000 -0.00254 -0.00254 0.05023 D61 1.85302 -0.00004 0.00000 -0.00146 -0.00145 1.85157 D62 -1.79319 0.00004 0.00000 -0.00433 -0.00433 -1.79752 D63 -1.78941 -0.00000 0.00000 -0.00059 -0.00058 -1.78999 D64 0.01084 -0.00004 0.00000 0.00050 0.00050 0.01134 D65 2.64782 0.00004 0.00000 -0.00238 -0.00238 2.64544 D66 1.88187 0.00006 0.00000 0.00408 0.00408 1.88595 D67 -2.60106 0.00002 0.00000 0.00516 0.00516 -2.59590 D68 0.03592 0.00010 0.00000 0.00229 0.00228 0.03820 D69 -1.90965 0.00002 0.00000 0.00072 0.00072 -1.90893 D70 1.20843 0.00003 0.00000 0.00039 0.00038 1.20881 D71 0.08966 0.00005 0.00000 0.00055 0.00054 0.09020 D72 -3.07545 0.00006 0.00000 0.00022 0.00020 -3.07524 D73 2.74322 -0.00003 0.00000 -0.00427 -0.00427 2.73895 D74 -0.42188 -0.00002 0.00000 -0.00460 -0.00461 -0.42649 D75 -1.27927 0.00001 0.00000 0.00002 0.00001 -1.27926 D76 1.84600 -0.00004 0.00000 -0.00022 -0.00023 1.84577 D77 3.05073 0.00009 0.00000 -0.00113 -0.00113 3.04960 D78 -0.10718 0.00003 0.00000 -0.00137 -0.00137 -0.10855 D79 0.37550 0.00001 0.00000 0.00158 0.00158 0.37708 D80 -2.78242 -0.00004 0.00000 0.00134 0.00134 -2.78108 D81 0.16477 0.00001 0.00000 0.00183 0.00183 0.16660 D82 -2.99126 -0.00004 0.00000 0.00162 0.00162 -2.98964 D83 -0.15840 -0.00003 0.00000 -0.00152 -0.00152 -0.15992 D84 3.00414 -0.00004 0.00000 -0.00123 -0.00122 3.00293 D85 -0.63434 0.00003 0.00000 0.00702 0.00701 -0.62733 D86 2.48112 0.00004 0.00000 0.00664 0.00662 2.48775 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.051728 0.001800 NO RMS Displacement 0.011103 0.001200 NO Predicted change in Energy=-1.128706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017817 -0.001869 0.002891 2 6 0 0.009013 -0.024472 1.504658 3 6 0 1.194228 -0.040797 2.237836 4 6 0 1.239288 0.037793 3.632187 5 6 0 0.095172 0.130383 4.425344 6 1 0 -0.805851 -0.389992 4.109320 7 6 0 0.183599 0.349343 5.910579 8 8 0 1.295989 1.196230 6.183527 9 1 0 1.296727 1.386857 7.133380 10 1 0 -0.758042 0.788718 6.265797 11 1 0 0.300204 -0.630519 6.407476 12 1 0 2.195170 0.242763 4.107511 13 1 0 2.130068 0.076406 1.692345 14 1 0 -0.884254 -0.431042 1.972983 15 1 0 -0.849906 0.608188 -0.364765 16 1 0 0.919179 0.384568 -0.412043 17 1 0 -0.169366 -1.017413 -0.388777 18 6 0 -0.726842 2.021674 3.636178 19 6 0 -0.739169 2.012082 2.233883 20 6 0 -2.138579 1.833564 1.803931 21 8 0 -2.633685 1.849285 0.706539 22 8 0 -2.915218 1.596691 2.947808 23 6 0 -2.129453 1.831520 4.077508 24 8 0 -2.607639 1.833447 5.183297 25 1 0 -0.041024 2.523654 1.587229 26 1 0 -0.037488 2.568643 4.264660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502177 0.000000 3 C 2.542744 1.393754 0.000000 4 C 3.841051 2.458420 1.397291 0.000000 5 C 4.425873 2.926057 2.454062 1.395232 0.000000 6 H 4.199333 2.753520 2.761287 2.143186 1.087430 7 C 5.921545 4.425196 3.829180 2.530339 1.503890 8 O 6.431314 5.003822 4.136311 2.802593 2.381008 9 H 7.382443 5.944121 5.100496 3.752550 3.218062 10 H 6.355860 4.890613 4.552353 3.389560 2.132755 11 H 6.443217 4.948708 4.304991 3.005121 2.133039 12 H 4.669590 3.409625 2.139621 1.087041 2.126885 13 H 2.733824 2.131730 1.089538 2.134939 3.407785 14 H 2.194576 1.087453 2.131320 2.735360 2.699731 15 H 1.095313 2.152381 3.372417 4.545954 4.905774 16 H 1.095202 2.160893 2.697860 4.071673 4.913646 17 H 1.098954 2.145424 3.116450 4.389295 4.956125 18 C 4.218794 3.044926 3.146372 2.793110 2.208047 19 C 3.090902 2.288908 2.819991 3.125278 3.006563 20 C 3.333196 2.855524 3.848260 4.239964 3.842171 21 O 3.280954 3.336437 4.535437 5.180814 4.922478 22 O 4.429770 3.641700 4.480287 4.489816 3.660002 23 C 4.941946 3.825873 4.235188 3.842419 2.822023 24 O 6.075538 4.881713 5.161658 4.519863 3.283307 25 H 2.981431 2.549955 2.919853 3.464181 3.714996 26 H 4.977007 3.787350 3.526233 2.904373 2.447148 6 7 8 9 10 6 H 0.000000 7 C 2.184070 0.000000 8 O 3.352040 1.424475 0.000000 9 H 4.089373 1.952110 0.968793 0.000000 10 H 2.458055 1.098143 2.095681 2.309231 0.000000 11 H 2.561783 1.104822 2.092547 2.364276 1.776004 12 H 3.067004 2.703485 2.455090 3.357385 3.698341 13 H 3.831307 4.653679 4.703234 5.658321 5.455733 14 H 2.138169 4.153791 5.012999 5.889919 4.464527 15 H 4.584293 6.365146 6.915981 7.838147 6.633655 16 H 4.900857 6.365365 6.655999 7.621059 6.897098 17 H 4.586027 6.455578 7.088206 8.031986 6.920404 18 C 2.458910 2.966226 3.355919 4.090018 2.904488 19 C 3.048224 4.139359 4.517429 5.342364 4.213467 20 C 3.469176 4.945703 5.602081 6.356407 4.786004 21 O 4.464779 6.104830 6.772460 7.547600 5.962230 22 O 3.121770 4.465037 5.325834 5.941677 4.039217 23 C 2.586127 3.302606 4.070941 4.612460 2.785105 24 O 3.056722 3.243842 4.079806 4.387065 2.384171 25 H 3.928770 4.844526 4.967455 5.817360 5.041142 26 H 3.060725 2.771863 2.709932 3.377322 2.773424 11 12 13 14 15 11 H 0.000000 12 H 3.105376 0.000000 13 H 5.106917 2.421763 0.000000 14 H 4.594286 3.806978 3.069592 0.000000 15 H 6.980000 5.422848 3.659882 2.558563 0.000000 16 H 6.922382 4.698365 2.447380 3.099345 1.783789 17 H 6.823433 5.234088 3.288602 2.536297 1.762467 18 C 3.971025 3.453236 3.965411 2.967627 4.245072 19 C 5.048021 3.905294 3.503231 2.461295 2.955699 20 C 5.762985 5.159313 4.617510 2.594292 2.804545 21 O 6.874431 6.120896 5.177668 3.140745 2.422784 22 O 5.221944 5.412402 5.416859 3.030973 4.026884 23 C 4.170565 4.607322 5.187769 3.331476 4.782005 24 O 4.003160 5.172481 6.141644 4.289998 5.947426 25 H 5.770617 4.068765 3.273180 3.096784 2.851943 26 H 3.865273 3.227875 4.186448 3.868709 5.092640 16 17 18 19 20 16 H 0.000000 17 H 1.775113 0.000000 18 C 4.666647 5.074159 0.000000 19 C 3.521342 4.047328 1.402382 0.000000 20 C 4.044752 4.100468 2.320671 1.474814 0.000000 21 O 4.002432 3.935803 3.499793 2.438949 1.204012 22 O 5.240271 5.050350 2.333121 2.327537 1.402759 23 C 5.616396 5.648545 1.482649 2.316127 2.273596 24 O 6.770932 6.717185 2.442622 3.496016 3.411763 25 H 3.081358 4.057120 2.218225 1.080404 2.218766 26 H 5.249471 5.876365 1.081376 2.219498 3.318149 21 22 23 24 25 21 O 0.000000 22 O 2.272961 0.000000 23 C 3.408518 1.395992 0.000000 24 O 4.476861 2.268935 1.204755 0.000000 25 H 2.819978 3.312315 3.322962 4.471644 0.000000 26 H 4.462951 3.310607 2.225914 2.826673 2.677811 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.736081 2.046656 -0.254159 2 6 0 -1.315883 1.592737 -0.437273 3 6 0 -0.222511 2.346250 -0.013831 4 6 0 1.098356 1.896283 -0.086363 5 6 0 1.448527 0.647819 -0.601522 6 1 0 0.868651 0.238837 -1.425525 7 6 0 2.863003 0.140635 -0.540607 8 8 0 3.459375 0.590653 0.672222 9 1 0 4.342591 0.196990 0.731547 10 1 0 2.854961 -0.955478 -0.606856 11 1 0 3.414774 0.521578 -1.418709 12 1 0 1.861146 2.442473 0.462716 13 1 0 -0.420920 3.246341 0.567171 14 1 0 -1.161976 0.884424 -1.247927 15 1 0 -3.393378 1.198076 -0.036022 16 1 0 -2.824010 2.783109 0.551677 17 1 0 -3.108379 2.509097 -1.178952 18 6 0 0.339461 -0.637902 0.809990 19 6 0 -0.980902 -0.189542 0.959285 20 6 0 -1.853592 -1.130521 0.232618 21 8 0 -3.053520 -1.193075 0.155762 22 8 0 -1.033510 -2.037960 -0.454224 23 6 0 0.284259 -1.858479 -0.029886 24 8 0 1.159292 -2.614381 -0.368063 25 1 0 -1.373663 0.366907 1.797961 26 1 0 1.139274 -0.517873 1.527811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9153573 0.6162074 0.4023430 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8405228740 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000819 -0.000049 0.002081 Ang= 0.26 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) = -689.100629808 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0091 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 0.000036136 -0.000034036 -0.000020690 2 6 -0.000274082 0.000078653 0.000033751 3 6 0.000144181 -0.000041122 0.000426625 4 6 0.000512951 -0.000171250 -0.000514290 5 6 -0.000708181 0.000697146 -0.000249386 6 1 0.000009087 -0.000165131 0.000062476 7 6 0.000080059 -0.000072129 0.000079929 8 8 -0.000116793 0.000174401 -0.000046587 9 1 0.000006788 -0.000022208 -0.000015422 10 1 0.000025545 -0.000070482 0.000031041 11 1 0.000002729 -0.000034394 0.000044313 12 1 -0.000006348 -0.000014961 -0.000009920 13 1 -0.000000641 -0.000009208 -0.000011428 14 1 -0.000052404 0.000076404 0.000018563 15 1 -0.000047344 -0.000057668 -0.000007744 16 1 -0.000043826 0.000083733 -0.000020132 17 1 0.000110953 -0.000014260 -0.000005963 18 6 0.000570878 -0.000905295 0.000616066 19 6 -0.000075455 0.000055789 -0.000372580 20 6 0.000296425 0.000290313 -0.000070686 21 8 -0.000021783 -0.000131389 0.000095977 22 8 -0.000163888 -0.000092081 0.000333619 23 6 -0.000320133 0.000179329 -0.000254872 24 8 0.000039649 -0.000007396 -0.000130638 25 1 0.000029141 0.000037584 0.000017226 26 1 -0.000033646 0.000169658 -0.000029251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905295 RMS 0.000235189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478446 RMS 0.000086510 Search for a saddle point. Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 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 --- -0.00818 0.00165 0.00534 0.01279 0.01398 Eigenvalues --- 0.01496 0.01633 0.02148 0.02177 0.02313 Eigenvalues --- 0.02451 0.02750 0.03138 0.03277 0.03498 Eigenvalues --- 0.03685 0.04091 0.04201 0.04625 0.05063 Eigenvalues --- 0.05597 0.05647 0.05790 0.05795 0.06481 Eigenvalues --- 0.06914 0.07489 0.07690 0.07939 0.08687 Eigenvalues --- 0.09657 0.10536 0.13679 0.14074 0.14508 Eigenvalues --- 0.15699 0.15813 0.15998 0.16000 0.16015 Eigenvalues --- 0.16135 0.16367 0.18223 0.19552 0.20368 Eigenvalues --- 0.22478 0.24942 0.30024 0.31665 0.32527 Eigenvalues --- 0.32747 0.33147 0.33380 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35853 0.35868 0.36099 0.41901 0.42530 Eigenvalues --- 0.42598 0.43905 0.45256 0.46194 0.48588 Eigenvalues --- 0.99216 1.03459 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D74 1 -0.51231 -0.27853 0.18855 -0.18247 -0.17813 D29 D58 D66 D56 D40 1 0.17566 0.17293 0.17102 0.16897 -0.16096 RFO step: Lambda0=2.019628943D-05 Lambda=-2.65651110D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00632906 RMS(Int)= 0.00003707 Iteration 2 RMS(Cart)= 0.00004661 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83870 0.00005 0.00000 -0.00020 -0.00020 2.83850 R2 2.06984 0.00001 0.00000 0.00000 0.00000 2.06984 R3 2.06963 -0.00000 0.00000 0.00001 0.00001 2.06964 R4 2.07672 0.00000 0.00000 0.00010 0.00010 2.07682 R5 2.63381 0.00020 0.00000 -0.00187 -0.00187 2.63194 R6 2.05499 0.00002 0.00000 -0.00006 -0.00006 2.05492 R7 4.32541 -0.00009 0.00000 0.02069 0.02069 4.34610 R8 2.64050 -0.00036 0.00000 0.00145 0.00145 2.64195 R9 2.05893 0.00000 0.00000 0.00003 0.00003 2.05896 R10 2.63661 0.00047 0.00000 -0.00109 -0.00109 2.63552 R11 2.05421 -0.00001 0.00000 0.00008 0.00008 2.05429 R12 2.05494 0.00005 0.00000 0.00004 0.00004 2.05498 R13 2.84194 0.00009 0.00000 0.00018 0.00017 2.84211 R14 4.17260 -0.00048 0.00000 0.00941 0.00941 4.18201 R15 2.69187 -0.00001 0.00000 0.00031 0.00031 2.69218 R16 2.07519 -0.00005 0.00000 -0.00008 -0.00009 2.07510 R17 2.08781 0.00005 0.00000 0.00008 0.00008 2.08789 R18 1.83075 -0.00002 0.00000 0.00003 0.00003 1.83078 R19 4.50543 -0.00001 0.00000 0.00774 0.00774 4.51317 R20 2.65012 0.00020 0.00000 -0.00205 -0.00205 2.64807 R21 2.80180 0.00017 0.00000 0.00041 0.00041 2.80221 R22 2.04350 0.00005 0.00000 0.00001 0.00001 2.04351 R23 2.78699 -0.00011 0.00000 -0.00054 -0.00053 2.78646 R24 2.04167 0.00003 0.00000 -0.00006 -0.00006 2.04161 R25 2.27525 -0.00008 0.00000 -0.00004 -0.00004 2.27521 R26 2.65083 0.00019 0.00000 0.00047 0.00047 2.65130 R27 2.63804 -0.00023 0.00000 -0.00061 -0.00061 2.63743 R28 2.27666 -0.00013 0.00000 -0.00010 -0.00009 2.27657 A1 1.93641 0.00000 0.00000 -0.00018 -0.00018 1.93623 A2 1.94850 0.00003 0.00000 0.00021 0.00021 1.94872 A3 1.92289 0.00000 0.00000 0.00011 0.00011 1.92300 A4 1.90313 -0.00002 0.00000 -0.00025 -0.00025 1.90288 A5 1.86534 0.00001 0.00000 0.00041 0.00041 1.86575 A6 1.88496 -0.00002 0.00000 -0.00031 -0.00031 1.88465 A7 2.14274 -0.00006 0.00000 0.00114 0.00113 2.14387 A8 2.00589 0.00002 0.00000 0.00095 0.00094 2.00683 A9 1.87473 0.00003 0.00000 -0.00029 -0.00029 1.87445 A10 2.05737 0.00003 0.00000 0.00102 0.00100 2.05837 A11 1.69188 0.00001 0.00000 -0.00265 -0.00265 1.68923 A12 1.49768 -0.00001 0.00000 -0.00468 -0.00468 1.49300 A13 2.15520 0.00002 0.00000 0.00041 0.00041 2.15561 A14 2.05532 -0.00002 0.00000 -0.00009 -0.00009 2.05523 A15 2.05540 0.00000 0.00000 -0.00027 -0.00027 2.05513 A16 2.14667 -0.00011 0.00000 0.00078 0.00077 2.14744 A17 2.06611 0.00005 0.00000 -0.00079 -0.00078 2.06533 A18 2.04878 0.00007 0.00000 -0.00012 -0.00012 2.04866 A19 2.07429 -0.00001 0.00000 0.00093 0.00092 2.07521 A20 2.12101 -0.00001 0.00000 0.00036 0.00037 2.12138 A21 1.73042 0.00006 0.00000 -0.00033 -0.00033 1.73009 A22 1.98822 -0.00002 0.00000 0.00083 0.00082 1.98904 A23 1.56835 0.00011 0.00000 -0.00064 -0.00062 1.56773 A24 1.82363 -0.00009 0.00000 -0.00345 -0.00348 1.82016 A25 1.89834 -0.00005 0.00000 -0.00076 -0.00075 1.89759 A26 1.90423 0.00005 0.00000 -0.00077 -0.00083 1.90340 A27 1.89785 0.00001 0.00000 0.00137 0.00139 1.89924 A28 1.94955 -0.00007 0.00000 -0.00096 -0.00094 1.94862 A29 1.93765 0.00008 0.00000 0.00056 0.00055 1.93820 A30 1.87535 -0.00002 0.00000 0.00062 0.00063 1.87598 A31 1.88120 -0.00001 0.00000 0.00003 0.00003 1.88124 A32 2.33738 -0.00004 0.00000 -0.00256 -0.00264 2.33474 A33 1.93349 0.00002 0.00000 0.00063 0.00063 1.93412 A34 1.70716 0.00011 0.00000 -0.00000 -0.00000 1.70716 A35 1.55900 0.00002 0.00000 -0.00292 -0.00292 1.55609 A36 1.86341 -0.00010 0.00000 -0.00017 -0.00016 1.86325 A37 2.20212 -0.00000 0.00000 0.00124 0.00124 2.20336 A38 2.08856 0.00004 0.00000 0.00028 0.00027 2.08883 A39 1.89841 -0.00007 0.00000 -0.00220 -0.00220 1.89621 A40 1.68060 0.00004 0.00000 -0.00323 -0.00322 1.67738 A41 1.59019 0.00002 0.00000 -0.00277 -0.00276 1.58742 A42 1.87620 -0.00005 0.00000 0.00061 0.00060 1.87680 A43 2.20133 0.00003 0.00000 0.00147 0.00145 2.20278 A44 2.08975 0.00002 0.00000 0.00214 0.00212 2.09188 A45 2.28408 0.00004 0.00000 0.00035 0.00035 2.28443 A46 1.88395 0.00011 0.00000 0.00007 0.00008 1.88403 A47 2.11504 -0.00015 0.00000 -0.00043 -0.00043 2.11461 A48 1.89638 -0.00010 0.00000 -0.00053 -0.00054 1.89584 A49 1.88933 0.00013 0.00000 0.00036 0.00036 1.88969 A50 2.27640 -0.00006 0.00000 -0.00032 -0.00033 2.27608 A51 2.11721 -0.00007 0.00000 -0.00005 -0.00004 2.11717 A52 1.67913 -0.00003 0.00000 0.00133 0.00132 1.68044 D1 -2.51392 -0.00006 0.00000 -0.00564 -0.00564 -2.51956 D2 1.04927 -0.00005 0.00000 -0.01394 -0.01394 1.03532 D3 -0.58292 -0.00006 0.00000 -0.00873 -0.00873 -0.59165 D4 -0.38721 -0.00006 0.00000 -0.00593 -0.00593 -0.39315 D5 -3.10721 -0.00005 0.00000 -0.01423 -0.01423 -3.12145 D6 1.54378 -0.00006 0.00000 -0.00902 -0.00902 1.53476 D7 1.70712 -0.00007 0.00000 -0.00611 -0.00611 1.70101 D8 -1.01288 -0.00006 0.00000 -0.01441 -0.01441 -1.02729 D9 -2.64507 -0.00007 0.00000 -0.00919 -0.00919 -2.65426 D10 3.05598 0.00001 0.00000 -0.00096 -0.00096 3.05501 D11 0.11773 0.00001 0.00000 -0.00123 -0.00123 0.11650 D12 -0.51885 -0.00000 0.00000 0.00755 0.00756 -0.51130 D13 2.82609 -0.00000 0.00000 0.00728 0.00728 2.83337 D14 1.03306 -0.00001 0.00000 0.00095 0.00095 1.03401 D15 -1.90519 -0.00001 0.00000 0.00068 0.00068 -1.90451 D16 3.14066 -0.00001 0.00000 -0.00343 -0.00343 3.13724 D17 1.20485 0.00004 0.00000 -0.00223 -0.00223 1.20262 D18 -0.89094 0.00001 0.00000 -0.00373 -0.00373 -0.89467 D19 -0.91615 -0.00006 0.00000 -0.00356 -0.00356 -0.91971 D20 -2.85196 -0.00001 0.00000 -0.00237 -0.00237 -2.85433 D21 1.33543 -0.00004 0.00000 -0.00386 -0.00387 1.33156 D22 1.13647 -0.00003 0.00000 -0.00295 -0.00294 1.13353 D23 -0.79934 0.00002 0.00000 -0.00176 -0.00175 -0.80109 D24 -2.89513 -0.00001 0.00000 -0.00325 -0.00325 -2.89838 D25 0.00867 0.00001 0.00000 0.00069 0.00069 0.00936 D26 -2.90496 0.00001 0.00000 0.00139 0.00139 -2.90357 D27 2.94690 0.00001 0.00000 0.00099 0.00099 2.94789 D28 0.03327 0.00001 0.00000 0.00168 0.00168 0.03496 D29 0.59984 0.00009 0.00000 -0.00343 -0.00343 0.59641 D30 -3.03486 0.00000 0.00000 0.00171 0.00172 -3.03314 D31 -1.05692 -0.00007 0.00000 -0.00270 -0.00271 -1.05963 D32 -2.76760 0.00009 0.00000 -0.00420 -0.00420 -2.77180 D33 -0.11912 0.00000 0.00000 0.00094 0.00095 -0.11817 D34 1.85883 -0.00007 0.00000 -0.00348 -0.00348 1.85534 D35 0.61289 0.00013 0.00000 0.01338 0.01338 0.62627 D36 2.74344 0.00004 0.00000 0.01126 0.01126 2.75470 D37 -1.49926 0.00005 0.00000 0.01233 0.01233 -1.48693 D38 -2.99947 0.00005 0.00000 0.01832 0.01833 -2.98114 D39 -0.86892 -0.00004 0.00000 0.01620 0.01621 -0.85271 D40 1.17157 -0.00003 0.00000 0.01728 0.01728 1.18885 D41 -1.31662 0.00013 0.00000 0.01622 0.01622 -1.30040 D42 0.81393 0.00004 0.00000 0.01409 0.01410 0.82803 D43 2.85442 0.00005 0.00000 0.01517 0.01517 2.86959 D44 0.83713 0.00003 0.00000 -0.00270 -0.00270 0.83443 D45 2.77993 -0.00003 0.00000 -0.00270 -0.00269 2.77724 D46 -1.41118 0.00002 0.00000 -0.00286 -0.00286 -1.41404 D47 -1.24382 0.00002 0.00000 -0.00350 -0.00350 -1.24732 D48 0.69899 -0.00004 0.00000 -0.00350 -0.00349 0.69550 D49 2.79106 0.00001 0.00000 -0.00366 -0.00366 2.78741 D50 3.03723 0.00001 0.00000 -0.00378 -0.00377 3.03346 D51 -1.30315 -0.00004 0.00000 -0.00378 -0.00377 -1.30691 D52 0.78893 0.00000 0.00000 -0.00394 -0.00393 0.78500 D53 3.06175 -0.00000 0.00000 0.00300 0.00297 3.06472 D54 0.95895 0.00001 0.00000 0.00507 0.00509 0.96404 D55 -1.13391 0.00003 0.00000 0.00455 0.00455 -1.12936 D56 -0.26274 -0.00001 0.00000 -0.02276 -0.02275 -0.28549 D57 1.83660 -0.00008 0.00000 -0.02483 -0.02483 1.81178 D58 -2.31746 -0.00004 0.00000 -0.02432 -0.02430 -2.34176 D59 -0.09421 0.00001 0.00000 0.01672 0.01672 -0.07749 D60 0.05023 0.00002 0.00000 0.00349 0.00349 0.05372 D61 1.85157 0.00001 0.00000 -0.00079 -0.00078 1.85078 D62 -1.79752 0.00003 0.00000 0.00831 0.00831 -1.78921 D63 -1.78999 -0.00007 0.00000 0.00331 0.00330 -1.78669 D64 0.01134 -0.00007 0.00000 -0.00097 -0.00097 0.01037 D65 2.64544 -0.00006 0.00000 0.00812 0.00812 2.65357 D66 1.88595 0.00006 0.00000 0.00076 0.00075 1.88670 D67 -2.59590 0.00006 0.00000 -0.00352 -0.00352 -2.59942 D68 0.03820 0.00007 0.00000 0.00557 0.00558 0.04378 D69 -1.90893 0.00007 0.00000 -0.00082 -0.00082 -1.90975 D70 1.20881 0.00003 0.00000 -0.00135 -0.00135 1.20746 D71 0.09020 0.00010 0.00000 -0.00019 -0.00019 0.09001 D72 -3.07524 0.00006 0.00000 -0.00072 -0.00072 -3.07596 D73 2.73895 -0.00003 0.00000 0.00252 0.00252 2.74148 D74 -0.42649 -0.00007 0.00000 0.00199 0.00200 -0.42450 D75 -1.27926 0.00002 0.00000 -0.00138 -0.00138 -1.28063 D76 1.84577 -0.00004 0.00000 -0.00160 -0.00160 1.84417 D77 3.04960 0.00009 0.00000 0.00208 0.00208 3.05168 D78 -0.10855 0.00004 0.00000 0.00185 0.00186 -0.10670 D79 0.37708 0.00007 0.00000 -0.00613 -0.00614 0.37094 D80 -2.78108 0.00002 0.00000 -0.00636 -0.00636 -2.78744 D81 0.16660 0.00002 0.00000 -0.00207 -0.00207 0.16453 D82 -2.98964 -0.00002 0.00000 -0.00226 -0.00226 -2.99190 D83 -0.15992 -0.00006 0.00000 0.00145 0.00145 -0.15847 D84 3.00293 -0.00003 0.00000 0.00193 0.00193 3.00485 D85 -0.62733 0.00011 0.00000 -0.00161 -0.00162 -0.62895 D86 2.48775 0.00007 0.00000 -0.00219 -0.00220 2.48555 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.031459 0.001800 NO RMS Displacement 0.006338 0.001200 NO Predicted change in Energy=-3.211510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019194 -0.005082 0.001849 2 6 0 0.009110 -0.028803 1.503467 3 6 0 1.193376 -0.044786 2.236305 4 6 0 1.238797 0.033917 3.631407 5 6 0 0.095917 0.125472 4.425452 6 1 0 -0.806430 -0.392704 4.109526 7 6 0 0.185134 0.346686 5.910395 8 8 0 1.285689 1.210611 6.178750 9 1 0 1.288382 1.400092 7.128845 10 1 0 -0.761560 0.773995 6.266748 11 1 0 0.316851 -0.630431 6.409006 12 1 0 2.194917 0.240464 4.105668 13 1 0 2.129250 0.072355 1.690832 14 1 0 -0.886240 -0.428747 1.973438 15 1 0 -0.855551 0.599987 -0.364364 16 1 0 0.914747 0.387951 -0.413788 17 1 0 -0.164110 -1.021308 -0.390704 18 6 0 -0.726809 2.023394 3.639008 19 6 0 -0.737234 2.018912 2.237758 20 6 0 -2.135389 1.840855 1.804511 21 8 0 -2.628461 1.858310 0.706255 22 8 0 -2.914661 1.601454 2.946377 23 6 0 -2.130311 1.831780 4.077586 24 8 0 -2.609687 1.829136 5.182806 25 1 0 -0.034765 2.526446 1.592661 26 1 0 -0.037464 2.565753 4.271489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502072 0.000000 3 C 2.542577 1.392765 0.000000 4 C 3.841582 2.458494 1.398058 0.000000 5 C 4.427027 2.927343 2.454744 1.394656 0.000000 6 H 4.200358 2.754828 2.762106 2.143259 1.087450 7 C 5.922534 4.426397 3.829979 2.530181 1.503978 8 O 6.429209 5.002406 4.138528 2.806379 2.380575 9 H 7.380945 5.943329 5.102318 3.755125 3.217912 10 H 6.356653 4.891551 4.553751 3.390305 2.132187 11 H 6.446368 4.951866 4.303802 3.001067 2.134171 12 H 4.669466 3.409063 2.139853 1.087084 2.126331 13 H 2.733948 2.130806 1.089552 2.135466 3.408140 14 H 2.195091 1.087419 2.131040 2.734721 2.698919 15 H 1.095314 2.152163 3.373028 4.546747 4.906404 16 H 1.095205 2.160955 2.699609 4.073567 4.915040 17 H 1.099006 2.145450 3.114087 4.388510 4.957629 18 C 4.224259 3.051823 3.151516 2.796727 2.213025 19 C 3.100229 2.299858 2.825970 3.128443 3.010857 20 C 3.336968 2.860966 3.850035 4.241191 3.845855 21 O 3.282787 3.339689 4.535335 5.180792 4.925180 22 O 4.431132 3.645294 4.482218 4.491953 3.664665 23 C 4.943937 3.829489 4.237772 3.844772 2.826410 24 O 6.075963 4.883398 5.163017 4.521115 3.285780 25 H 2.989910 2.557182 2.921275 3.462823 3.715705 26 H 4.983910 3.794185 3.531552 2.906672 2.448768 6 7 8 9 10 6 H 0.000000 7 C 2.184725 0.000000 8 O 3.351010 1.424641 0.000000 9 H 4.088843 1.952291 0.968809 0.000000 10 H 2.452918 1.098094 2.095139 2.310297 0.000000 11 H 2.570192 1.104862 2.093108 2.363273 1.776407 12 H 3.067409 2.703247 2.462833 3.362460 3.700767 13 H 3.832047 4.653983 4.706233 5.660560 5.457847 14 H 2.137883 4.153164 5.008934 5.886582 4.460341 15 H 4.582962 6.365515 6.911592 7.834845 6.634061 16 H 4.902269 6.366265 6.654015 7.619406 6.898449 17 H 4.589095 6.457339 7.088096 8.032218 6.921107 18 C 2.462774 2.966848 3.340816 4.077801 2.909849 19 C 3.053555 4.139488 4.502997 5.329990 4.217010 20 C 3.473905 4.947288 5.588824 6.345472 4.789276 21 O 4.468682 6.106095 6.759311 7.536663 5.964909 22 O 3.126375 4.468621 5.314502 5.932887 4.042944 23 C 2.588824 3.305447 4.058300 4.602607 2.790129 24 O 3.056180 3.246240 4.067977 4.377909 2.388269 25 H 3.930842 4.841749 4.950478 5.802476 5.044443 26 H 3.061047 2.767638 2.687896 3.358737 2.777727 11 12 13 14 15 11 H 0.000000 12 H 3.096926 0.000000 13 H 5.102928 2.421572 0.000000 14 H 4.600258 3.806281 3.069878 0.000000 15 H 6.983337 5.423633 3.662139 2.554320 0.000000 16 H 6.924240 4.699582 2.450315 3.099903 1.783636 17 H 6.827897 5.232059 3.284569 2.542001 1.762777 18 C 3.975538 3.454431 3.969763 2.968591 4.250841 19 C 5.052665 3.905057 3.507840 2.466394 2.966207 20 C 5.772532 5.158307 4.618188 2.596151 2.807446 21 O 6.884045 6.118693 5.176373 3.141928 2.423388 22 O 5.235817 5.413320 5.418079 3.030316 4.025404 23 C 4.181699 4.608760 5.189994 3.329434 4.782598 24 O 4.014682 5.173811 6.143101 4.285831 5.946334 25 H 5.769462 4.063546 3.273402 3.098898 2.866161 26 H 3.861361 3.227691 4.191835 3.868913 5.101435 16 17 18 19 20 16 H 0.000000 17 H 1.774958 0.000000 18 C 4.668462 5.081872 0.000000 19 C 3.524170 4.059584 1.401296 0.000000 20 C 4.041671 4.110582 2.320086 1.474532 0.000000 21 O 3.996345 3.945699 3.499225 2.438859 1.203989 22 O 5.237143 5.057719 2.333338 2.327573 1.403010 23 C 5.615110 5.654350 1.482864 2.315307 2.273099 24 O 6.769085 6.720855 2.442596 3.495054 3.411447 25 H 3.082300 4.066575 2.218000 1.080372 2.219805 26 H 5.253699 5.883799 1.081379 2.219183 3.318546 21 22 23 24 25 21 O 0.000000 22 O 2.272891 0.000000 23 C 3.408039 1.395668 0.000000 24 O 4.476685 2.268581 1.204707 0.000000 25 H 2.821237 3.313903 3.323962 4.472762 0.000000 26 H 4.463702 3.311201 2.226279 2.826558 2.679118 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.742107 2.041381 -0.255819 2 6 0 -1.320244 1.593285 -0.439497 3 6 0 -0.229676 2.347974 -0.014173 4 6 0 1.093209 1.901584 -0.086811 5 6 0 1.448150 0.656250 -0.604714 6 1 0 0.869248 0.245235 -1.428417 7 6 0 2.863799 0.152341 -0.541759 8 8 0 3.449356 0.585426 0.682644 9 1 0 4.334506 0.196008 0.741422 10 1 0 2.858538 -0.942713 -0.623239 11 1 0 3.421577 0.547161 -1.409930 12 1 0 1.853342 2.448501 0.465304 13 1 0 -0.430651 3.246466 0.568446 14 1 0 -1.163598 0.881674 -1.246684 15 1 0 -3.397159 1.188944 -0.046125 16 1 0 -2.834304 2.770716 0.555996 17 1 0 -3.113744 2.510754 -1.177442 18 6 0 0.343807 -0.639578 0.809053 19 6 0 -0.976389 -0.196024 0.963886 20 6 0 -1.849002 -1.135959 0.236346 21 8 0 -3.048931 -1.200301 0.161369 22 8 0 -1.028927 -2.040316 -0.455067 23 6 0 0.289327 -1.857847 -0.034592 24 8 0 1.165740 -2.609537 -0.378366 25 1 0 -1.367856 0.362699 1.801612 26 1 0 1.146951 -0.518062 1.522899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9137953 0.6165950 0.4026015 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.6772794439 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000747 0.000026 -0.001153 Ang= -0.16 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) = -689.100638640 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0091 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 0.000035641 -0.000019602 0.000051279 2 6 0.000083426 -0.000354909 -0.000164659 3 6 -0.000074349 0.000049259 0.000098683 4 6 0.000150098 -0.000041850 -0.000080054 5 6 -0.000152863 0.000119603 -0.000117561 6 1 0.000017324 -0.000063898 0.000009551 7 6 -0.000094248 0.000134943 -0.000018803 8 8 0.000017419 0.000004059 -0.000013318 9 1 0.000005780 -0.000017677 0.000004266 10 1 0.000014863 -0.000090345 0.000086409 11 1 0.000027919 0.000024200 0.000011753 12 1 0.000006557 -0.000001872 -0.000002690 13 1 0.000003250 0.000002872 0.000005623 14 1 -0.000058663 0.000132101 -0.000008280 15 1 -0.000028658 -0.000026892 0.000003243 16 1 -0.000019415 0.000039733 0.000000424 17 1 0.000052739 -0.000015824 -0.000003802 18 6 0.000299253 -0.000291167 0.000128951 19 6 -0.000289181 0.000454186 0.000097375 20 6 0.000288746 0.000113260 -0.000109629 21 8 -0.000037616 -0.000071676 -0.000006826 22 8 -0.000023114 -0.000006767 0.000246214 23 6 -0.000282596 -0.000082043 -0.000158565 24 8 0.000022781 0.000054949 -0.000016775 25 1 0.000001534 -0.000060171 -0.000029588 26 1 0.000033374 0.000015528 -0.000013221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454186 RMS 0.000120357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241643 RMS 0.000043028 Search for a saddle point. Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 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 --- -0.00881 0.00162 0.00294 0.01279 0.01384 Eigenvalues --- 0.01472 0.01631 0.02148 0.02169 0.02310 Eigenvalues --- 0.02443 0.02634 0.03133 0.03254 0.03494 Eigenvalues --- 0.03680 0.04071 0.04191 0.04622 0.05061 Eigenvalues --- 0.05590 0.05645 0.05779 0.05796 0.06454 Eigenvalues --- 0.06871 0.07481 0.07689 0.07932 0.08687 Eigenvalues --- 0.09652 0.10520 0.13662 0.14039 0.14489 Eigenvalues --- 0.15694 0.15811 0.15998 0.15999 0.16014 Eigenvalues --- 0.16054 0.16353 0.18198 0.19520 0.20354 Eigenvalues --- 0.22468 0.24936 0.29988 0.31661 0.32504 Eigenvalues --- 0.32741 0.33137 0.33380 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35852 0.35867 0.36085 0.41896 0.42528 Eigenvalues --- 0.42596 0.43832 0.45224 0.46176 0.48588 Eigenvalues --- 0.99209 1.03458 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D74 1 -0.51210 -0.30064 0.19078 -0.18623 -0.17643 D29 D66 D58 D73 D32 1 0.17633 0.16961 0.16299 -0.16084 0.15988 RFO step: Lambda0=5.848462948D-08 Lambda=-1.72586823D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00620412 RMS(Int)= 0.00002155 Iteration 2 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83850 -0.00005 0.00000 -0.00081 -0.00081 2.83769 R2 2.06984 0.00001 0.00000 -0.00001 -0.00001 2.06984 R3 2.06964 -0.00000 0.00000 -0.00002 -0.00002 2.06962 R4 2.07682 0.00001 0.00000 0.00017 0.00017 2.07699 R5 2.63194 0.00001 0.00000 -0.00043 -0.00042 2.63152 R6 2.05492 -0.00000 0.00000 -0.00012 -0.00012 2.05481 R7 4.34610 0.00024 0.00000 0.01660 0.01660 4.36270 R8 2.64195 -0.00007 0.00000 -0.00039 -0.00038 2.64157 R9 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R10 2.63552 0.00009 0.00000 0.00104 0.00105 2.63656 R11 2.05429 0.00000 0.00000 0.00008 0.00008 2.05437 R12 2.05498 0.00001 0.00000 0.00011 0.00011 2.05510 R13 2.84211 0.00005 0.00000 0.00067 0.00067 2.84277 R14 4.18201 -0.00013 0.00000 -0.01822 -0.01823 4.16378 R15 2.69218 0.00001 0.00000 0.00018 0.00018 2.69236 R16 2.07510 -0.00002 0.00000 -0.00018 -0.00018 2.07492 R17 2.08789 -0.00001 0.00000 -0.00023 -0.00023 2.08766 R18 1.83078 0.00000 0.00000 0.00003 0.00003 1.83082 R19 4.51317 0.00002 0.00000 -0.00195 -0.00194 4.51123 R20 2.64807 0.00002 0.00000 0.00039 0.00039 2.64845 R21 2.80221 0.00015 0.00000 0.00189 0.00189 2.80409 R22 2.04351 0.00002 0.00000 0.00024 0.00024 2.04375 R23 2.78646 -0.00013 0.00000 -0.00189 -0.00189 2.78457 R24 2.04161 -0.00001 0.00000 -0.00016 -0.00016 2.04144 R25 2.27521 0.00002 0.00000 0.00011 0.00011 2.27532 R26 2.65130 0.00017 0.00000 0.00165 0.00164 2.65295 R27 2.63743 -0.00016 0.00000 -0.00155 -0.00156 2.63587 R28 2.27657 -0.00001 0.00000 0.00006 0.00007 2.27663 A1 1.93623 -0.00001 0.00000 -0.00035 -0.00035 1.93588 A2 1.94872 0.00000 0.00000 0.00010 0.00010 1.94881 A3 1.92300 0.00000 0.00000 0.00005 0.00005 1.92305 A4 1.90288 0.00000 0.00000 -0.00013 -0.00013 1.90275 A5 1.86575 0.00001 0.00000 0.00055 0.00055 1.86630 A6 1.88465 -0.00000 0.00000 -0.00019 -0.00019 1.88446 A7 2.14387 -0.00002 0.00000 0.00077 0.00077 2.14464 A8 2.00683 0.00000 0.00000 0.00079 0.00079 2.00762 A9 1.87445 0.00007 0.00000 0.00094 0.00094 1.87539 A10 2.05837 0.00002 0.00000 0.00102 0.00101 2.05938 A11 1.68923 -0.00005 0.00000 -0.00356 -0.00356 1.68567 A12 1.49300 -0.00004 0.00000 -0.00374 -0.00373 1.48927 A13 2.15561 0.00006 0.00000 0.00011 0.00010 2.15571 A14 2.05523 -0.00003 0.00000 0.00004 0.00004 2.05527 A15 2.05513 -0.00003 0.00000 0.00001 0.00001 2.05514 A16 2.14744 -0.00005 0.00000 -0.00022 -0.00023 2.14722 A17 2.06533 0.00002 0.00000 -0.00014 -0.00014 2.06518 A18 2.04866 0.00003 0.00000 -0.00006 -0.00006 2.04860 A19 2.07521 -0.00001 0.00000 -0.00089 -0.00091 2.07430 A20 2.12138 0.00000 0.00000 -0.00143 -0.00142 2.11996 A21 1.73009 0.00002 0.00000 0.00428 0.00428 1.73437 A22 1.98904 0.00000 0.00000 -0.00060 -0.00060 1.98843 A23 1.56773 0.00005 0.00000 0.00424 0.00424 1.57197 A24 1.82016 -0.00005 0.00000 -0.00216 -0.00217 1.81798 A25 1.89759 -0.00003 0.00000 -0.00073 -0.00073 1.89685 A26 1.90340 0.00006 0.00000 -0.00038 -0.00040 1.90301 A27 1.89924 -0.00001 0.00000 0.00038 0.00039 1.89963 A28 1.94862 0.00001 0.00000 0.00070 0.00071 1.94933 A29 1.93820 -0.00001 0.00000 -0.00065 -0.00065 1.93755 A30 1.87598 -0.00003 0.00000 0.00070 0.00070 1.87668 A31 1.88124 -0.00001 0.00000 0.00002 0.00002 1.88126 A32 2.33474 -0.00005 0.00000 -0.00325 -0.00326 2.33148 A33 1.93412 0.00005 0.00000 0.00389 0.00388 1.93800 A34 1.70716 0.00003 0.00000 0.00243 0.00243 1.70959 A35 1.55609 -0.00002 0.00000 0.00256 0.00257 1.55866 A36 1.86325 -0.00005 0.00000 -0.00151 -0.00151 1.86174 A37 2.20336 -0.00001 0.00000 -0.00167 -0.00169 2.20166 A38 2.08883 0.00003 0.00000 -0.00160 -0.00162 2.08721 A39 1.89621 -0.00006 0.00000 -0.00423 -0.00424 1.89197 A40 1.67738 -0.00002 0.00000 -0.00379 -0.00378 1.67360 A41 1.58742 0.00001 0.00000 -0.00120 -0.00119 1.58623 A42 1.87680 0.00004 0.00000 0.00144 0.00143 1.87823 A43 2.20278 0.00002 0.00000 0.00130 0.00128 2.20406 A44 2.09188 -0.00002 0.00000 0.00181 0.00179 2.09366 A45 2.28443 0.00005 0.00000 0.00119 0.00119 2.28562 A46 1.88403 0.00000 0.00000 -0.00032 -0.00032 1.88371 A47 2.11461 -0.00005 0.00000 -0.00087 -0.00087 2.11374 A48 1.89584 -0.00001 0.00000 0.00003 0.00002 1.89586 A49 1.88969 0.00002 0.00000 0.00051 0.00051 1.89020 A50 2.27608 -0.00005 0.00000 -0.00110 -0.00111 2.27496 A51 2.11717 0.00003 0.00000 0.00057 0.00057 2.11774 A52 1.68044 0.00002 0.00000 0.00042 0.00041 1.68085 D1 -2.51956 -0.00001 0.00000 -0.00744 -0.00744 -2.52700 D2 1.03532 -0.00004 0.00000 -0.01454 -0.01454 1.02079 D3 -0.59165 -0.00003 0.00000 -0.01095 -0.01095 -0.60260 D4 -0.39315 -0.00001 0.00000 -0.00779 -0.00779 -0.40093 D5 -3.12145 -0.00004 0.00000 -0.01488 -0.01488 -3.13633 D6 1.53476 -0.00003 0.00000 -0.01130 -0.01130 1.52347 D7 1.70101 -0.00002 0.00000 -0.00793 -0.00793 1.69308 D8 -1.02729 -0.00004 0.00000 -0.01503 -0.01503 -1.04232 D9 -2.65426 -0.00004 0.00000 -0.01144 -0.01144 -2.66570 D10 3.05501 0.00003 0.00000 -0.00239 -0.00239 3.05263 D11 0.11650 0.00001 0.00000 -0.00324 -0.00324 0.11326 D12 -0.51130 0.00005 0.00000 0.00485 0.00486 -0.50644 D13 2.83337 0.00004 0.00000 0.00400 0.00401 2.83738 D14 1.03401 -0.00001 0.00000 -0.00117 -0.00117 1.03284 D15 -1.90451 -0.00003 0.00000 -0.00202 -0.00202 -1.90653 D16 3.13724 0.00002 0.00000 -0.00460 -0.00459 3.13265 D17 1.20262 0.00000 0.00000 -0.00361 -0.00361 1.19901 D18 -0.89467 0.00002 0.00000 -0.00496 -0.00496 -0.89963 D19 -0.91971 0.00000 0.00000 -0.00511 -0.00510 -0.92481 D20 -2.85433 -0.00001 0.00000 -0.00411 -0.00412 -2.85845 D21 1.33156 0.00001 0.00000 -0.00547 -0.00546 1.32610 D22 1.13353 0.00002 0.00000 -0.00433 -0.00432 1.12921 D23 -0.80109 0.00001 0.00000 -0.00334 -0.00334 -0.80443 D24 -2.89838 0.00003 0.00000 -0.00469 -0.00469 -2.90307 D25 0.00936 -0.00000 0.00000 -0.00203 -0.00203 0.00734 D26 -2.90357 -0.00001 0.00000 0.00020 0.00020 -2.90337 D27 2.94789 0.00002 0.00000 -0.00117 -0.00117 2.94672 D28 0.03496 0.00001 0.00000 0.00105 0.00105 0.03601 D29 0.59641 0.00002 0.00000 0.00656 0.00656 0.60297 D30 -3.03314 0.00000 0.00000 -0.00043 -0.00042 -3.03356 D31 -1.05963 -0.00005 0.00000 -0.00061 -0.00061 -1.06024 D32 -2.77180 0.00003 0.00000 0.00434 0.00434 -2.76746 D33 -0.11817 0.00001 0.00000 -0.00264 -0.00263 -0.12080 D34 1.85534 -0.00004 0.00000 -0.00282 -0.00283 1.85252 D35 0.62627 -0.00001 0.00000 0.01171 0.01170 0.63797 D36 2.75470 0.00003 0.00000 0.01188 0.01188 2.76657 D37 -1.48693 0.00002 0.00000 0.01271 0.01271 -1.47422 D38 -2.98114 -0.00003 0.00000 0.00498 0.00498 -2.97616 D39 -0.85271 0.00001 0.00000 0.00515 0.00515 -0.84756 D40 1.18885 0.00000 0.00000 0.00598 0.00598 1.19483 D41 -1.30040 0.00000 0.00000 0.00858 0.00858 -1.29181 D42 0.82803 0.00004 0.00000 0.00875 0.00875 0.83679 D43 2.86959 0.00004 0.00000 0.00959 0.00959 2.87918 D44 0.83443 0.00001 0.00000 -0.00576 -0.00576 0.82866 D45 2.77724 -0.00001 0.00000 -0.00516 -0.00515 2.77208 D46 -1.41404 0.00002 0.00000 -0.00625 -0.00625 -1.42029 D47 -1.24732 0.00001 0.00000 -0.00600 -0.00601 -1.25333 D48 0.69550 -0.00001 0.00000 -0.00541 -0.00540 0.69009 D49 2.78741 0.00002 0.00000 -0.00649 -0.00650 2.78091 D50 3.03346 0.00000 0.00000 -0.00632 -0.00632 3.02714 D51 -1.30691 -0.00002 0.00000 -0.00572 -0.00571 -1.31262 D52 0.78500 0.00001 0.00000 -0.00681 -0.00680 0.77819 D53 3.06472 0.00004 0.00000 0.00635 0.00634 3.07106 D54 0.96404 -0.00002 0.00000 0.00687 0.00687 0.97092 D55 -1.12936 0.00001 0.00000 0.00595 0.00595 -1.12341 D56 -0.28549 -0.00002 0.00000 -0.00686 -0.00685 -0.29234 D57 1.81178 -0.00000 0.00000 -0.00758 -0.00758 1.80420 D58 -2.34176 -0.00003 0.00000 -0.00749 -0.00749 -2.34925 D59 -0.07749 0.00001 0.00000 0.00134 0.00134 -0.07615 D60 0.05372 0.00001 0.00000 0.00635 0.00635 0.06007 D61 1.85078 -0.00002 0.00000 0.00097 0.00097 1.85175 D62 -1.78921 0.00004 0.00000 0.01087 0.01088 -1.77833 D63 -1.78669 -0.00002 0.00000 0.00266 0.00266 -1.78403 D64 0.01037 -0.00005 0.00000 -0.00272 -0.00272 0.00766 D65 2.65357 0.00001 0.00000 0.00718 0.00719 2.66076 D66 1.88670 0.00001 0.00000 0.01223 0.01222 1.89892 D67 -2.59942 -0.00001 0.00000 0.00685 0.00685 -2.59257 D68 0.04378 0.00005 0.00000 0.01675 0.01675 0.06053 D69 -1.90975 0.00000 0.00000 -0.00274 -0.00274 -1.91249 D70 1.20746 0.00001 0.00000 -0.00382 -0.00382 1.20364 D71 0.09001 0.00005 0.00000 0.00199 0.00198 0.09199 D72 -3.07596 0.00006 0.00000 0.00092 0.00091 -3.07506 D73 2.74148 0.00000 0.00000 -0.00686 -0.00686 2.73462 D74 -0.42450 0.00001 0.00000 -0.00793 -0.00793 -0.43243 D75 -1.28063 0.00001 0.00000 -0.00327 -0.00328 -1.28391 D76 1.84417 -0.00002 0.00000 -0.00294 -0.00295 1.84122 D77 3.05168 0.00007 0.00000 0.00238 0.00239 3.05407 D78 -0.10670 0.00004 0.00000 0.00271 0.00272 -0.10398 D79 0.37094 0.00001 0.00000 -0.00661 -0.00661 0.36433 D80 -2.78744 -0.00002 0.00000 -0.00628 -0.00628 -2.79372 D81 0.16453 -0.00001 0.00000 -0.00146 -0.00146 0.16306 D82 -2.99190 -0.00003 0.00000 -0.00114 -0.00115 -2.99304 D83 -0.15847 -0.00002 0.00000 -0.00028 -0.00027 -0.15874 D84 3.00485 -0.00002 0.00000 0.00071 0.00072 3.00557 D85 -0.62895 0.00005 0.00000 0.00774 0.00773 -0.62122 D86 2.48555 0.00005 0.00000 0.00654 0.00653 2.49208 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.023529 0.001800 NO RMS Displacement 0.006209 0.001200 NO Predicted change in Energy=-8.642240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021030 -0.007951 0.001012 2 6 0 0.008104 -0.032818 1.502166 3 6 0 1.192027 -0.048891 2.235130 4 6 0 1.237387 0.031506 3.629936 5 6 0 0.093981 0.127428 4.423681 6 1 0 -0.807497 -0.393999 4.110427 7 6 0 0.185358 0.349898 5.908662 8 8 0 1.279746 1.223062 6.172810 9 1 0 1.287464 1.408682 7.123656 10 1 0 -0.764009 0.769295 6.267009 11 1 0 0.327487 -0.625528 6.407458 12 1 0 2.193711 0.238022 4.103892 13 1 0 2.128172 0.065949 1.689628 14 1 0 -0.889187 -0.426924 1.973227 15 1 0 -0.862374 0.590941 -0.363921 16 1 0 0.909433 0.393094 -0.414748 17 1 0 -0.157638 -1.025048 -0.392508 18 6 0 -0.725972 2.018396 3.644706 19 6 0 -0.734012 2.023854 2.243240 20 6 0 -2.129724 1.848013 1.804642 21 8 0 -2.620367 1.870699 0.705333 22 8 0 -2.913053 1.603153 2.943639 23 6 0 -2.132185 1.826215 4.077691 24 8 0 -2.614034 1.817504 5.181841 25 1 0 -0.026555 2.528958 1.601843 26 1 0 -0.040930 2.562196 4.280832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501642 0.000000 3 C 2.542532 1.392540 0.000000 4 C 3.841128 2.458187 1.397858 0.000000 5 C 4.426235 2.927167 2.454904 1.395210 0.000000 6 H 4.201768 2.756571 2.762958 2.143240 1.087509 7 C 5.922076 4.426635 3.829785 2.529966 1.504330 8 O 6.426391 5.000922 4.138947 2.808524 2.380316 9 H 7.379097 5.942713 5.102090 3.755689 3.218055 10 H 6.357582 4.893187 4.555388 3.391765 2.132134 11 H 6.445573 4.951282 4.299798 2.995703 2.134675 12 H 4.668962 3.408697 2.139618 1.087124 2.126820 13 H 2.734220 2.130630 1.089554 2.135294 3.408337 14 H 2.195191 1.087358 2.131420 2.734439 2.697898 15 H 1.095311 2.151532 3.374169 4.546742 4.904141 16 H 1.095197 2.160637 2.701308 4.074036 4.913852 17 H 1.099094 2.145176 3.111103 4.386623 4.958548 18 C 4.228419 3.055622 3.152666 2.793336 2.203380 19 C 3.108722 2.308642 2.829481 3.127106 3.006049 20 C 3.338303 2.863447 3.849363 4.238966 3.842478 21 O 3.283587 3.341734 4.534254 5.178630 4.922682 22 O 4.429278 3.645190 4.481397 4.490794 3.662040 23 C 4.943728 3.830166 4.238094 3.843888 2.821595 24 O 6.074285 4.882552 5.162619 4.520137 3.280930 25 H 2.999766 2.563949 2.920838 3.456584 3.707377 26 H 4.992285 3.802301 3.538765 2.908978 2.442683 6 7 8 9 10 6 H 0.000000 7 C 2.184672 0.000000 8 O 3.350357 1.424736 0.000000 9 H 4.088774 1.952402 0.968826 0.000000 10 H 2.450712 1.098000 2.095642 2.313267 0.000000 11 H 2.572576 1.104741 2.092639 2.360616 1.776688 12 H 3.067041 2.702442 2.466993 3.363138 3.702625 13 H 3.832750 4.653537 4.707192 5.660246 5.460021 14 H 2.139014 4.152800 5.006318 5.885081 4.459055 15 H 4.581802 6.364051 6.907757 7.832900 6.634057 16 H 4.903527 6.364878 6.649955 7.615896 6.898392 17 H 4.593143 6.458550 7.086852 8.031444 6.923620 18 C 2.458290 2.956333 3.323668 4.065559 2.904853 19 C 3.055781 4.133121 4.487540 5.318202 4.214918 20 C 3.477290 4.944384 5.576373 6.337357 4.789731 21 O 4.473256 6.104062 6.747120 7.528578 5.965853 22 O 3.127838 4.467903 5.305806 5.929140 4.044563 23 C 2.585579 3.301965 4.049024 4.598504 2.789641 24 O 3.049959 3.243259 4.061638 4.377153 2.387241 25 H 3.930208 4.831345 4.930063 5.785506 5.040240 26 H 3.058717 2.755957 2.667780 3.343184 2.771685 11 12 13 14 15 11 H 0.000000 12 H 3.087867 0.000000 13 H 5.096913 2.421276 0.000000 14 H 4.602406 3.806067 3.070473 0.000000 15 H 6.981915 5.424534 3.665522 2.549319 0.000000 16 H 6.922337 4.700163 2.453721 3.099982 1.783544 17 H 6.828945 5.228939 3.278795 2.547473 1.763205 18 C 3.966472 3.450381 3.972470 2.966491 4.257384 19 C 5.048437 3.901639 3.511691 2.470485 2.977751 20 C 5.774270 5.154678 4.617213 2.596669 2.808749 21 O 6.887323 6.114834 5.174417 3.143821 2.423143 22 O 5.240816 5.411913 5.417517 3.026375 4.021170 23 C 4.181966 4.608298 5.191533 3.324221 4.781865 24 O 4.015356 5.174084 6.144267 4.278757 5.943757 25 H 5.759345 4.054407 3.273678 3.101499 2.884221 26 H 3.849656 3.229042 4.201261 3.870325 5.112176 16 17 18 19 20 16 H 0.000000 17 H 1.774899 0.000000 18 C 4.668546 5.087696 0.000000 19 C 3.524938 4.071262 1.401500 0.000000 20 C 4.034719 4.119596 2.320643 1.473533 0.000000 21 O 3.987153 3.956721 3.500066 2.438637 1.204046 22 O 5.230144 5.062571 2.333934 2.327180 1.403879 23 C 5.611353 5.657845 1.483861 2.314986 2.273154 24 O 6.765026 6.722154 2.442933 3.494630 3.411885 25 H 3.082958 4.077448 2.218816 1.080285 2.219940 26 H 5.258960 5.892542 1.081507 2.218548 3.317323 21 22 23 24 25 21 O 0.000000 22 O 2.273162 0.000000 23 C 3.407800 1.394842 0.000000 24 O 4.476829 2.268239 1.204742 0.000000 25 H 2.822216 3.315027 3.325259 4.474103 0.000000 26 H 4.462719 3.310127 2.226271 2.826172 2.679233 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.748318 2.034205 -0.259486 2 6 0 -1.325290 1.591453 -0.443584 3 6 0 -0.236903 2.348617 -0.017808 4 6 0 1.086844 1.905152 -0.088785 5 6 0 1.444680 0.658722 -0.603544 6 1 0 0.870088 0.247906 -1.430436 7 6 0 2.862390 0.159861 -0.538373 8 8 0 3.439970 0.585915 0.692380 9 1 0 4.328733 0.204586 0.749924 10 1 0 2.861474 -0.934403 -0.628866 11 1 0 3.422932 0.564468 -1.400080 12 1 0 1.845105 2.454141 0.463926 13 1 0 -0.440331 3.247542 0.563293 14 1 0 -1.166358 0.876061 -1.246892 15 1 0 -3.401295 1.178145 -0.058265 16 1 0 -2.844382 2.756360 0.558267 17 1 0 -3.119053 2.510640 -1.177948 18 6 0 0.351751 -0.637745 0.803426 19 6 0 -0.969541 -0.200371 0.968024 20 6 0 -1.843685 -1.139591 0.243431 21 8 0 -3.043820 -1.207211 0.173927 22 8 0 -1.024765 -2.041311 -0.454530 23 6 0 0.294693 -1.855935 -0.041915 24 8 0 1.171689 -2.603993 -0.392188 25 1 0 -1.357504 0.360925 1.805549 26 1 0 1.156274 -0.519794 1.516509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9135530 0.6173236 0.4031736 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8810112997 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000302 -0.000152 -0.001227 Ang= -0.15 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) = -689.100649085 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0091 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 0.000032871 -0.000018263 -0.000004189 2 6 0.000046448 -0.000071704 -0.000038616 3 6 -0.000020326 0.000018152 0.000100740 4 6 0.000166665 0.000040895 -0.000084665 5 6 -0.000197561 0.000166429 -0.000059679 6 1 0.000026881 -0.000072504 -0.000016053 7 6 -0.000064665 -0.000024816 -0.000078720 8 8 0.000021103 0.000023558 0.000013463 9 1 -0.000007311 0.000013322 0.000004136 10 1 0.000072839 -0.000026938 0.000166007 11 1 -0.000020227 -0.000007319 0.000015380 12 1 0.000003150 -0.000024295 -0.000004561 13 1 -0.000000615 -0.000010169 -0.000007486 14 1 -0.000022306 0.000037560 -0.000022367 15 1 -0.000007507 0.000003710 -0.000004287 16 1 -0.000002931 -0.000005564 -0.000006498 17 1 0.000003452 -0.000001107 -0.000004561 18 6 0.000211387 -0.000170357 0.000148604 19 6 -0.000190983 0.000055570 -0.000007256 20 6 0.000152355 0.000178730 -0.000105318 21 8 -0.000000054 -0.000079423 -0.000006076 22 8 0.000016453 -0.000004631 0.000196945 23 6 -0.000247555 -0.000100580 -0.000029120 24 8 0.000004888 0.000089652 -0.000093664 25 1 -0.000039672 0.000008668 -0.000043620 26 1 0.000063223 -0.000018577 -0.000028539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247555 RMS 0.000082371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139135 RMS 0.000033753 Search for a saddle point. Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00863 0.00148 0.00276 0.01278 0.01380 Eigenvalues --- 0.01471 0.01632 0.02148 0.02168 0.02309 Eigenvalues --- 0.02443 0.02608 0.03132 0.03256 0.03494 Eigenvalues --- 0.03680 0.04070 0.04189 0.04621 0.05060 Eigenvalues --- 0.05588 0.05645 0.05777 0.05796 0.06448 Eigenvalues --- 0.06862 0.07477 0.07688 0.07930 0.08684 Eigenvalues --- 0.09650 0.10516 0.13658 0.14022 0.14482 Eigenvalues --- 0.15692 0.15811 0.15997 0.15998 0.16013 Eigenvalues --- 0.16035 0.16350 0.18189 0.19513 0.20351 Eigenvalues --- 0.22465 0.24936 0.29982 0.31661 0.32501 Eigenvalues --- 0.32738 0.33133 0.33379 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35852 0.35867 0.36082 0.41894 0.42526 Eigenvalues --- 0.42596 0.43822 0.45215 0.46173 0.48588 Eigenvalues --- 0.99210 1.03458 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D29 1 -0.53469 -0.27404 0.19512 -0.18594 0.18339 D74 D66 D73 D32 D40 1 -0.18188 0.17984 -0.16665 0.16527 -0.14858 RFO step: Lambda0=4.702350255D-07 Lambda=-3.03113776D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196970 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83769 0.00002 0.00000 -0.00012 -0.00012 2.83757 R2 2.06984 0.00001 0.00000 0.00004 0.00004 2.06988 R3 2.06962 -0.00000 0.00000 -0.00001 -0.00001 2.06961 R4 2.07699 0.00000 0.00000 0.00005 0.00005 2.07703 R5 2.63152 0.00003 0.00000 -0.00039 -0.00039 2.63113 R6 2.05481 -0.00000 0.00000 -0.00006 -0.00006 2.05475 R7 4.36270 0.00007 0.00000 0.00852 0.00852 4.37122 R8 2.64157 -0.00005 0.00000 0.00020 0.00020 2.64177 R9 2.05896 0.00000 0.00000 0.00001 0.00001 2.05897 R10 2.63656 0.00014 0.00000 0.00013 0.00013 2.63669 R11 2.05437 -0.00000 0.00000 0.00002 0.00002 2.05439 R12 2.05510 0.00002 0.00000 0.00006 0.00006 2.05515 R13 2.84277 0.00006 0.00000 0.00040 0.00040 2.84317 R14 4.16378 -0.00013 0.00000 -0.00290 -0.00290 4.16089 R15 2.69236 0.00004 0.00000 0.00019 0.00019 2.69256 R16 2.07492 0.00001 0.00000 -0.00008 -0.00008 2.07484 R17 2.08766 0.00001 0.00000 -0.00001 -0.00001 2.08765 R18 1.83082 0.00001 0.00000 0.00003 0.00003 1.83084 R19 4.51123 0.00007 0.00000 0.00278 0.00278 4.51402 R20 2.64845 0.00008 0.00000 -0.00014 -0.00014 2.64831 R21 2.80409 0.00011 0.00000 0.00077 0.00077 2.80486 R22 2.04375 0.00001 0.00000 0.00007 0.00007 2.04382 R23 2.78457 -0.00009 0.00000 -0.00071 -0.00071 2.78386 R24 2.04144 0.00000 0.00000 -0.00004 -0.00004 2.04141 R25 2.27532 0.00000 0.00000 0.00003 0.00003 2.27535 R26 2.65295 0.00014 0.00000 0.00063 0.00063 2.65357 R27 2.63587 -0.00012 0.00000 -0.00059 -0.00060 2.63527 R28 2.27663 -0.00005 0.00000 -0.00008 -0.00008 2.27655 A1 1.93588 -0.00000 0.00000 -0.00010 -0.00010 1.93578 A2 1.94881 0.00001 0.00000 0.00014 0.00014 1.94895 A3 1.92305 0.00000 0.00000 0.00003 0.00003 1.92308 A4 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90275 A5 1.86630 -0.00000 0.00000 0.00002 0.00002 1.86633 A6 1.88446 -0.00001 0.00000 -0.00009 -0.00009 1.88436 A7 2.14464 -0.00001 0.00000 0.00036 0.00036 2.14500 A8 2.00762 -0.00000 0.00000 0.00019 0.00019 2.00782 A9 1.87539 0.00004 0.00000 0.00046 0.00046 1.87585 A10 2.05938 0.00001 0.00000 0.00062 0.00062 2.05999 A11 1.68567 -0.00002 0.00000 -0.00135 -0.00135 1.68432 A12 1.48927 -0.00002 0.00000 -0.00208 -0.00208 1.48719 A13 2.15571 0.00004 0.00000 0.00036 0.00036 2.15606 A14 2.05527 -0.00002 0.00000 -0.00016 -0.00016 2.05510 A15 2.05514 -0.00001 0.00000 -0.00010 -0.00010 2.05504 A16 2.14722 -0.00003 0.00000 0.00000 0.00000 2.14722 A17 2.06518 0.00001 0.00000 -0.00010 -0.00010 2.06508 A18 2.04860 0.00003 0.00000 0.00013 0.00013 2.04873 A19 2.07430 -0.00001 0.00000 -0.00029 -0.00029 2.07401 A20 2.11996 0.00000 0.00000 -0.00036 -0.00036 2.11961 A21 1.73437 -0.00000 0.00000 0.00063 0.00063 1.73500 A22 1.98843 -0.00000 0.00000 0.00018 0.00018 1.98861 A23 1.57197 0.00004 0.00000 0.00117 0.00117 1.57314 A24 1.81798 -0.00001 0.00000 -0.00075 -0.00075 1.81723 A25 1.89685 -0.00001 0.00000 -0.00039 -0.00039 1.89646 A26 1.90301 0.00007 0.00000 0.00053 0.00052 1.90353 A27 1.89963 -0.00000 0.00000 0.00037 0.00037 1.90000 A28 1.94933 -0.00004 0.00000 -0.00037 -0.00036 1.94896 A29 1.93755 0.00002 0.00000 -0.00006 -0.00006 1.93749 A30 1.87668 -0.00003 0.00000 -0.00004 -0.00005 1.87664 A31 1.88126 0.00000 0.00000 0.00002 0.00002 1.88128 A32 2.33148 -0.00009 0.00000 -0.00195 -0.00195 2.32953 A33 1.93800 0.00003 0.00000 0.00123 0.00123 1.93923 A34 1.70959 0.00002 0.00000 0.00085 0.00085 1.71044 A35 1.55866 -0.00002 0.00000 -0.00028 -0.00028 1.55838 A36 1.86174 -0.00003 0.00000 -0.00054 -0.00054 1.86120 A37 2.20166 -0.00001 0.00000 -0.00037 -0.00037 2.20129 A38 2.08721 0.00002 0.00000 0.00001 0.00001 2.08721 A39 1.89197 -0.00004 0.00000 -0.00151 -0.00152 1.89045 A40 1.67360 0.00003 0.00000 -0.00083 -0.00082 1.67277 A41 1.58623 -0.00001 0.00000 -0.00124 -0.00124 1.58499 A42 1.87823 0.00002 0.00000 0.00066 0.00066 1.87889 A43 2.20406 0.00002 0.00000 0.00078 0.00077 2.20483 A44 2.09366 -0.00003 0.00000 0.00033 0.00033 2.09399 A45 2.28562 0.00002 0.00000 0.00034 0.00034 2.28596 A46 1.88371 -0.00001 0.00000 -0.00019 -0.00019 1.88352 A47 2.11374 -0.00001 0.00000 -0.00016 -0.00016 2.11358 A48 1.89586 0.00002 0.00000 0.00009 0.00009 1.89595 A49 1.89020 -0.00000 0.00000 0.00012 0.00012 1.89033 A50 2.27496 -0.00003 0.00000 -0.00037 -0.00037 2.27459 A51 2.11774 0.00004 0.00000 0.00026 0.00026 2.11801 A52 1.68085 0.00003 0.00000 0.00011 0.00011 1.68096 D1 -2.52700 -0.00000 0.00000 -0.00046 -0.00046 -2.52746 D2 1.02079 -0.00000 0.00000 -0.00379 -0.00378 1.01700 D3 -0.60260 0.00000 0.00000 -0.00167 -0.00167 -0.60427 D4 -0.40093 -0.00000 0.00000 -0.00044 -0.00044 -0.40138 D5 -3.13633 -0.00000 0.00000 -0.00377 -0.00377 -3.14010 D6 1.52347 0.00001 0.00000 -0.00165 -0.00165 1.52181 D7 1.69308 -0.00000 0.00000 -0.00045 -0.00045 1.69263 D8 -1.04232 -0.00000 0.00000 -0.00377 -0.00377 -1.04609 D9 -2.66570 0.00000 0.00000 -0.00166 -0.00166 -2.66737 D10 3.05263 0.00002 0.00000 -0.00074 -0.00075 3.05188 D11 0.11326 0.00001 0.00000 -0.00126 -0.00126 0.11200 D12 -0.50644 0.00002 0.00000 0.00257 0.00257 -0.50387 D13 2.83738 0.00001 0.00000 0.00206 0.00206 2.83943 D14 1.03284 -0.00001 0.00000 -0.00044 -0.00044 1.03240 D15 -1.90653 -0.00002 0.00000 -0.00096 -0.00096 -1.90749 D16 3.13265 0.00002 0.00000 -0.00057 -0.00057 3.13208 D17 1.19901 -0.00000 0.00000 -0.00060 -0.00060 1.19840 D18 -0.89963 0.00003 0.00000 -0.00071 -0.00071 -0.90034 D19 -0.92481 0.00001 0.00000 -0.00064 -0.00064 -0.92545 D20 -2.85845 -0.00001 0.00000 -0.00067 -0.00068 -2.85912 D21 1.32610 0.00002 0.00000 -0.00078 -0.00078 1.32532 D22 1.12921 0.00002 0.00000 -0.00016 -0.00016 1.12905 D23 -0.80443 0.00000 0.00000 -0.00019 -0.00019 -0.80462 D24 -2.90307 0.00003 0.00000 -0.00030 -0.00030 -2.90336 D25 0.00734 0.00001 0.00000 -0.00012 -0.00012 0.00721 D26 -2.90337 -0.00001 0.00000 -0.00033 -0.00033 -2.90370 D27 2.94672 0.00002 0.00000 0.00039 0.00039 2.94711 D28 0.03601 -0.00000 0.00000 0.00018 0.00018 0.03620 D29 0.60297 0.00001 0.00000 0.00050 0.00050 0.60347 D30 -3.03356 -0.00002 0.00000 -0.00052 -0.00052 -3.03407 D31 -1.06024 -0.00003 0.00000 -0.00115 -0.00116 -1.06139 D32 -2.76746 0.00003 0.00000 0.00067 0.00067 -2.76679 D33 -0.12080 0.00000 0.00000 -0.00034 -0.00034 -0.12114 D34 1.85252 -0.00001 0.00000 -0.00098 -0.00098 1.85154 D35 0.63797 0.00001 0.00000 0.00469 0.00469 0.64266 D36 2.76657 0.00000 0.00000 0.00432 0.00433 2.77090 D37 -1.47422 0.00000 0.00000 0.00478 0.00478 -1.46945 D38 -2.97616 -0.00001 0.00000 0.00360 0.00360 -2.97255 D39 -0.84756 -0.00002 0.00000 0.00324 0.00324 -0.84432 D40 1.19483 -0.00002 0.00000 0.00369 0.00369 1.19852 D41 -1.29181 0.00002 0.00000 0.00463 0.00463 -1.28718 D42 0.83679 0.00001 0.00000 0.00427 0.00427 0.84105 D43 2.87918 0.00001 0.00000 0.00472 0.00472 2.88389 D44 0.82866 0.00002 0.00000 -0.00063 -0.00064 0.82803 D45 2.77208 0.00001 0.00000 -0.00047 -0.00047 2.77162 D46 -1.42029 0.00003 0.00000 -0.00045 -0.00045 -1.42073 D47 -1.25333 0.00002 0.00000 -0.00062 -0.00062 -1.25395 D48 0.69009 0.00001 0.00000 -0.00046 -0.00045 0.68964 D49 2.78091 0.00003 0.00000 -0.00044 -0.00044 2.78047 D50 3.02714 0.00002 0.00000 -0.00105 -0.00105 3.02609 D51 -1.31262 0.00001 0.00000 -0.00088 -0.00088 -1.31350 D52 0.77819 0.00003 0.00000 -0.00086 -0.00086 0.77733 D53 3.07106 0.00001 0.00000 0.00124 0.00124 3.07230 D54 0.97092 -0.00004 0.00000 0.00107 0.00107 0.97198 D55 -1.12341 0.00001 0.00000 0.00141 0.00141 -1.12200 D56 -0.29234 0.00001 0.00000 -0.00655 -0.00654 -0.29889 D57 1.80420 0.00001 0.00000 -0.00691 -0.00691 1.79728 D58 -2.34925 -0.00001 0.00000 -0.00725 -0.00725 -2.35650 D59 -0.07615 0.00002 0.00000 0.00571 0.00571 -0.07044 D60 0.06007 -0.00002 0.00000 0.00085 0.00086 0.06092 D61 1.85175 0.00000 0.00000 -0.00041 -0.00041 1.85135 D62 -1.77833 0.00001 0.00000 0.00341 0.00341 -1.77492 D63 -1.78403 -0.00004 0.00000 -0.00038 -0.00038 -1.78441 D64 0.00766 -0.00002 0.00000 -0.00164 -0.00164 0.00601 D65 2.66076 -0.00001 0.00000 0.00218 0.00218 2.66294 D66 1.89892 -0.00002 0.00000 0.00131 0.00131 1.90024 D67 -2.59257 -0.00000 0.00000 0.00005 0.00005 -2.59252 D68 0.06053 0.00001 0.00000 0.00387 0.00387 0.06440 D69 -1.91249 -0.00001 0.00000 -0.00056 -0.00056 -1.91305 D70 1.20364 0.00001 0.00000 0.00005 0.00005 1.20369 D71 0.09199 0.00003 0.00000 0.00095 0.00095 0.09295 D72 -3.07506 0.00005 0.00000 0.00156 0.00156 -3.07349 D73 2.73462 -0.00000 0.00000 -0.00073 -0.00073 2.73389 D74 -0.43243 0.00002 0.00000 -0.00012 -0.00012 -0.43255 D75 -1.28391 0.00003 0.00000 0.00084 0.00084 -1.28307 D76 1.84122 -0.00001 0.00000 0.00006 0.00006 1.84128 D77 3.05407 0.00005 0.00000 0.00263 0.00263 3.05670 D78 -0.10398 0.00002 0.00000 0.00185 0.00185 -0.10213 D79 0.36433 0.00003 0.00000 -0.00104 -0.00104 0.36329 D80 -2.79372 -0.00001 0.00000 -0.00182 -0.00182 -2.79554 D81 0.16306 0.00001 0.00000 -0.00125 -0.00125 0.16182 D82 -2.99304 -0.00003 0.00000 -0.00193 -0.00193 -2.99497 D83 -0.15874 -0.00002 0.00000 0.00021 0.00021 -0.15853 D84 3.00557 -0.00004 0.00000 -0.00033 -0.00033 3.00524 D85 -0.62122 0.00002 0.00000 -0.00032 -0.00032 -0.62154 D86 2.49208 0.00004 0.00000 0.00035 0.00035 2.49243 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009231 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-1.280941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020730 -0.009416 0.000129 2 6 0 0.008344 -0.034542 1.501215 3 6 0 1.191798 -0.049996 2.234556 4 6 0 1.237073 0.031020 3.629438 5 6 0 0.093561 0.127181 4.423119 6 1 0 -0.807586 -0.394977 4.110026 7 6 0 0.185398 0.349685 5.908280 8 8 0 1.276390 1.227655 6.171092 9 1 0 1.285203 1.412399 7.122116 10 1 0 -0.765076 0.765171 6.268110 11 1 0 0.332372 -0.625038 6.407033 12 1 0 2.193444 0.237650 4.103278 13 1 0 2.128077 0.064342 1.689170 14 1 0 -0.889886 -0.426255 1.972407 15 1 0 -0.862762 0.588651 -0.364641 16 1 0 0.909262 0.392696 -0.415636 17 1 0 -0.156208 -1.026596 -0.393638 18 6 0 -0.725720 2.017589 3.646419 19 6 0 -0.733941 2.026134 2.245046 20 6 0 -2.128977 1.850654 1.805420 21 8 0 -2.619064 1.873189 0.705841 22 8 0 -2.913143 1.605187 2.944120 23 6 0 -2.132710 1.825987 4.078526 24 8 0 -2.614804 1.816815 5.182518 25 1 0 -0.025322 2.529996 1.603988 26 1 0 -0.040688 2.560528 4.283350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501578 0.000000 3 C 2.542545 1.392333 0.000000 4 C 3.841300 2.458334 1.397966 0.000000 5 C 4.426575 2.927617 2.455061 1.395277 0.000000 6 H 4.202267 2.757091 2.762957 2.143144 1.087539 7 C 5.922643 4.427325 3.829991 2.529958 1.504542 8 O 6.426014 5.000884 4.139549 2.809535 2.380239 9 H 7.379005 5.942940 5.102506 3.756238 3.218133 10 H 6.359373 4.894999 4.556689 3.392664 2.132670 11 H 6.446091 4.951841 4.298703 2.993982 2.135130 12 H 4.668987 3.408736 2.139663 1.087136 2.126972 13 H 2.734168 2.130346 1.089559 2.135331 3.408472 14 H 2.195237 1.087326 2.131596 2.734741 2.698045 15 H 1.095335 2.151421 3.374153 4.546749 4.904096 16 H 1.095190 2.160672 2.701726 4.074420 4.914206 17 H 1.099118 2.145161 3.110992 4.386903 4.959308 18 C 4.230980 3.058103 3.153591 2.792723 2.201846 19 C 3.113163 2.313148 2.831765 3.127606 3.005792 20 C 3.341204 2.866120 3.850217 4.238916 3.842185 21 O 3.285357 3.342952 4.534124 5.177915 4.921894 22 O 4.431713 3.647708 4.482594 4.491321 3.662269 23 C 4.945956 3.832520 4.239326 3.844350 2.821519 24 O 6.076306 4.884713 5.163882 4.520849 3.281279 25 H 3.003498 2.566817 2.921534 3.455572 3.706097 26 H 4.995098 3.804875 3.539974 2.908382 2.441053 6 7 8 9 10 6 H 0.000000 7 C 2.185007 0.000000 8 O 3.350207 1.424839 0.000000 9 H 4.088895 1.952519 0.968841 0.000000 10 H 2.450526 1.097956 2.095445 2.313412 0.000000 11 H 2.574621 1.104736 2.092680 2.360166 1.776619 12 H 3.066992 2.702375 2.469201 3.364271 3.703730 13 H 3.832706 4.653634 4.708110 5.660795 5.461519 14 H 2.139431 4.153242 5.005710 5.884825 4.459612 15 H 4.581835 6.364376 6.906526 7.832231 6.635819 16 H 4.904041 6.365355 6.649582 7.615696 6.900335 17 H 4.594151 6.459490 7.087289 8.031993 6.925318 18 C 2.458070 2.954328 3.317592 4.060853 2.905747 19 C 3.057017 4.132185 4.482504 5.314078 4.216165 20 C 3.478525 4.943956 5.571692 6.333715 4.791044 21 O 4.473757 6.103397 6.742422 7.524906 5.966893 22 O 3.129435 4.468053 5.301705 5.926123 4.045829 23 C 2.586431 3.301681 4.044602 4.595283 2.791063 24 O 3.050951 3.243506 4.057805 4.374431 2.388715 25 H 3.930347 4.829606 4.924326 5.780677 5.041417 26 H 3.058297 2.753060 2.659853 3.336881 2.772601 11 12 13 14 15 11 H 0.000000 12 H 3.084656 0.000000 13 H 5.094903 2.421203 0.000000 14 H 4.604274 3.806350 3.070669 0.000000 15 H 6.982618 5.424564 3.665809 2.548051 0.000000 16 H 6.922240 4.700399 2.454289 3.100059 1.783555 17 H 6.830013 5.228903 3.278138 2.548894 1.763259 18 C 3.965353 3.449408 3.973683 2.966756 4.260193 19 C 5.048552 3.901446 3.514082 2.472420 2.982183 20 C 5.775996 5.154149 4.618110 2.597603 2.811604 21 O 6.888810 6.113738 5.174380 3.143515 2.424988 22 O 5.243953 5.412119 5.418764 3.027301 4.023097 23 C 4.184029 4.608582 5.192949 3.324596 4.783879 24 O 4.018449 5.174724 6.145694 4.279196 5.945503 25 H 5.757728 4.052681 3.274727 3.102035 2.888880 26 H 3.846691 3.227930 4.202887 3.870719 5.115460 16 17 18 19 20 16 H 0.000000 17 H 1.774852 0.000000 18 C 4.670518 5.090527 0.000000 19 C 3.528097 4.076222 1.401424 0.000000 20 C 4.036042 4.123862 2.320835 1.473157 0.000000 21 O 3.987312 3.960210 3.500372 2.438490 1.204063 22 O 5.231528 5.066320 2.334121 2.326977 1.404210 23 C 5.612968 5.660745 1.484267 2.314792 2.273242 24 O 6.766571 6.724819 2.443061 3.494310 3.412032 25 H 3.085512 4.081298 2.219154 1.080265 2.219785 26 H 5.261405 5.895339 1.081542 2.218302 3.317381 21 22 23 24 25 21 O 0.000000 22 O 2.273368 0.000000 23 C 3.407898 1.394527 0.000000 24 O 4.477034 2.268087 1.204698 0.000000 25 H 2.822332 3.315228 3.325665 4.474362 0.000000 26 H 4.463075 3.310169 2.226670 2.826249 2.679580 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.751956 2.031882 -0.259847 2 6 0 -1.328344 1.591427 -0.444406 3 6 0 -0.240917 2.349175 -0.017894 4 6 0 1.083503 1.907331 -0.088583 5 6 0 1.443087 0.661539 -0.603847 6 1 0 0.869416 0.250885 -1.431498 7 6 0 2.861855 0.165051 -0.538706 8 8 0 3.436172 0.586686 0.695210 9 1 0 4.326070 0.207895 0.752250 10 1 0 2.863758 -0.928766 -0.633939 11 1 0 3.423368 0.574677 -1.397397 12 1 0 1.840840 2.457162 0.464582 13 1 0 -0.445511 3.247782 0.563298 14 1 0 -1.168633 0.874797 -1.246411 15 1 0 -3.403710 1.174499 -0.060169 16 1 0 -2.849315 2.752566 0.559040 17 1 0 -3.123226 2.509328 -1.177597 18 6 0 0.354441 -0.637226 0.801922 19 6 0 -0.967609 -0.203490 0.969383 20 6 0 -1.841105 -1.142882 0.244995 21 8 0 -3.041197 -1.211622 0.175573 22 8 0 -1.021370 -2.043328 -0.454319 23 6 0 0.298091 -1.855666 -0.043819 24 8 0 1.175989 -2.602175 -0.394984 25 1 0 -1.355658 0.358195 1.806582 26 1 0 1.159566 -0.518347 1.514224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9128090 0.6175925 0.4032328 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8317718646 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000215 -0.000028 -0.000720 Ang= -0.09 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) = -689.100650818 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0091 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 0.000020651 -0.000010546 0.000015353 2 6 0.000117765 -0.000087300 -0.000041704 3 6 -0.000053240 0.000022630 0.000002973 4 6 0.000060440 0.000021706 -0.000000969 5 6 -0.000104524 0.000076913 0.000006660 6 1 0.000021295 -0.000038179 -0.000016905 7 6 -0.000043021 -0.000003151 -0.000087848 8 8 0.000047689 -0.000020241 0.000020355 9 1 -0.000011861 0.000016842 -0.000002989 10 1 0.000045848 -0.000017728 0.000114516 11 1 -0.000010945 -0.000007875 -0.000012437 12 1 -0.000003235 -0.000004011 -0.000005003 13 1 0.000001260 -0.000003739 -0.000003552 14 1 -0.000013599 0.000031858 -0.000012803 15 1 -0.000001292 0.000012156 0.000006912 16 1 0.000002744 -0.000010527 -0.000000069 17 1 -0.000013285 -0.000000694 -0.000001323 18 6 0.000107844 -0.000028978 -0.000004646 19 6 -0.000134426 0.000067005 0.000082281 20 6 0.000115073 0.000033617 -0.000065373 21 8 -0.000007000 -0.000022863 0.000011552 22 8 -0.000007332 -0.000011359 0.000127197 23 6 -0.000127230 -0.000030684 -0.000048632 24 8 -0.000022196 0.000051356 -0.000040631 25 1 -0.000018245 -0.000005307 -0.000026893 26 1 0.000030822 -0.000030901 -0.000016018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134426 RMS 0.000048903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082319 RMS 0.000019145 Search for a saddle point. Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00847 0.00149 0.00323 0.01276 0.01380 Eigenvalues --- 0.01449 0.01625 0.02148 0.02165 0.02305 Eigenvalues --- 0.02440 0.02532 0.03138 0.03251 0.03492 Eigenvalues --- 0.03671 0.04068 0.04186 0.04626 0.05061 Eigenvalues --- 0.05586 0.05645 0.05777 0.05796 0.06435 Eigenvalues --- 0.06832 0.07466 0.07686 0.07923 0.08677 Eigenvalues --- 0.09649 0.10506 0.13652 0.14011 0.14473 Eigenvalues --- 0.15688 0.15810 0.15991 0.15998 0.16009 Eigenvalues --- 0.16022 0.16347 0.18182 0.19506 0.20349 Eigenvalues --- 0.22461 0.24934 0.29971 0.31662 0.32492 Eigenvalues --- 0.32737 0.33130 0.33380 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34945 0.35140 Eigenvalues --- 0.35852 0.35867 0.36082 0.41891 0.42524 Eigenvalues --- 0.42591 0.43781 0.45219 0.46174 0.48588 Eigenvalues --- 0.99206 1.03458 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D74 1 -0.52441 -0.28479 0.19816 -0.19688 -0.18425 D66 D29 D73 D32 D58 1 0.18391 0.18303 -0.16832 0.16276 0.14383 RFO step: Lambda0=9.786851387D-09 Lambda=-1.25231960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104951 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83757 -0.00002 0.00000 -0.00020 -0.00020 2.83737 R2 2.06988 0.00001 0.00000 0.00005 0.00005 2.06993 R3 2.06961 -0.00000 0.00000 -0.00002 -0.00002 2.06959 R4 2.07703 0.00000 0.00000 0.00002 0.00002 2.07705 R5 2.63113 -0.00004 0.00000 -0.00020 -0.00020 2.63093 R6 2.05475 -0.00001 0.00000 -0.00005 -0.00005 2.05470 R7 4.37122 0.00007 0.00000 0.00435 0.00435 4.37557 R8 2.64177 -0.00001 0.00000 -0.00011 -0.00011 2.64167 R9 2.05897 0.00000 0.00000 0.00001 0.00001 2.05898 R10 2.63669 0.00004 0.00000 0.00034 0.00034 2.63703 R11 2.05439 -0.00001 0.00000 -0.00001 -0.00001 2.05438 R12 2.05515 0.00001 0.00000 0.00005 0.00005 2.05520 R13 2.84317 -0.00001 0.00000 0.00010 0.00010 2.84327 R14 4.16089 -0.00005 0.00000 -0.00497 -0.00497 4.15592 R15 2.69256 0.00003 0.00000 0.00015 0.00015 2.69271 R16 2.07484 0.00002 0.00000 -0.00003 -0.00003 2.07480 R17 2.08765 -0.00000 0.00000 -0.00003 -0.00003 2.08762 R18 1.83084 -0.00000 0.00000 0.00001 0.00001 1.83085 R19 4.51402 0.00006 0.00000 0.00171 0.00171 4.51572 R20 2.64831 -0.00002 0.00000 0.00006 0.00006 2.64837 R21 2.80486 0.00006 0.00000 0.00063 0.00063 2.80548 R22 2.04382 -0.00001 0.00000 0.00002 0.00002 2.04383 R23 2.78386 -0.00005 0.00000 -0.00055 -0.00055 2.78331 R24 2.04141 0.00000 0.00000 -0.00002 -0.00002 2.04139 R25 2.27535 -0.00001 0.00000 0.00001 0.00001 2.27536 R26 2.65357 0.00008 0.00000 0.00051 0.00051 2.65408 R27 2.63527 -0.00008 0.00000 -0.00050 -0.00050 2.63477 R28 2.27655 -0.00001 0.00000 -0.00003 -0.00003 2.27651 A1 1.93578 -0.00001 0.00000 -0.00021 -0.00021 1.93557 A2 1.94895 0.00000 0.00000 0.00010 0.00010 1.94905 A3 1.92308 0.00000 0.00000 0.00005 0.00005 1.92313 A4 1.90275 0.00001 0.00000 0.00005 0.00005 1.90280 A5 1.86633 0.00000 0.00000 -0.00007 -0.00007 1.86626 A6 1.88436 -0.00000 0.00000 0.00008 0.00008 1.88444 A7 2.14500 0.00000 0.00000 0.00033 0.00033 2.14533 A8 2.00782 -0.00000 0.00000 0.00003 0.00003 2.00784 A9 1.87585 0.00002 0.00000 0.00037 0.00037 1.87622 A10 2.05999 0.00000 0.00000 0.00034 0.00034 2.06033 A11 1.68432 -0.00001 0.00000 -0.00082 -0.00082 1.68349 A12 1.48719 -0.00002 0.00000 -0.00135 -0.00135 1.48584 A13 2.15606 0.00001 0.00000 0.00002 0.00002 2.15609 A14 2.05510 -0.00001 0.00000 -0.00002 -0.00002 2.05508 A15 2.05504 -0.00000 0.00000 0.00008 0.00008 2.05512 A16 2.14722 -0.00001 0.00000 -0.00006 -0.00006 2.14716 A17 2.06508 0.00000 0.00000 -0.00002 -0.00002 2.06506 A18 2.04873 0.00001 0.00000 0.00007 0.00007 2.04880 A19 2.07401 0.00000 0.00000 -0.00044 -0.00045 2.07356 A20 2.11961 -0.00002 0.00000 -0.00061 -0.00061 2.11900 A21 1.73500 -0.00000 0.00000 0.00083 0.00083 1.73583 A22 1.98861 0.00001 0.00000 0.00002 0.00002 1.98864 A23 1.57314 0.00001 0.00000 0.00134 0.00134 1.57449 A24 1.81723 0.00001 0.00000 0.00007 0.00007 1.81730 A25 1.89646 -0.00001 0.00000 -0.00018 -0.00018 1.89628 A26 1.90353 0.00004 0.00000 0.00046 0.00046 1.90399 A27 1.90000 -0.00001 0.00000 -0.00013 -0.00013 1.89987 A28 1.94896 -0.00001 0.00000 0.00017 0.00018 1.94914 A29 1.93749 0.00000 0.00000 -0.00024 -0.00024 1.93725 A30 1.87664 -0.00001 0.00000 -0.00007 -0.00007 1.87657 A31 1.88128 0.00000 0.00000 0.00004 0.00004 1.88132 A32 2.32953 -0.00006 0.00000 -0.00152 -0.00152 2.32801 A33 1.93923 0.00001 0.00000 0.00088 0.00088 1.94011 A34 1.71044 0.00000 0.00000 0.00099 0.00100 1.71144 A35 1.55838 -0.00000 0.00000 0.00049 0.00049 1.55887 A36 1.86120 -0.00000 0.00000 -0.00046 -0.00046 1.86074 A37 2.20129 -0.00000 0.00000 -0.00049 -0.00049 2.20080 A38 2.08721 0.00001 0.00000 -0.00031 -0.00031 2.08690 A39 1.89045 -0.00001 0.00000 -0.00090 -0.00090 1.88955 A40 1.67277 0.00001 0.00000 -0.00039 -0.00039 1.67238 A41 1.58499 -0.00002 0.00000 -0.00083 -0.00083 1.58416 A42 1.87889 0.00001 0.00000 0.00043 0.00042 1.87931 A43 2.20483 0.00001 0.00000 0.00044 0.00044 2.20527 A44 2.09399 -0.00001 0.00000 0.00019 0.00019 2.09418 A45 2.28596 0.00002 0.00000 0.00026 0.00026 2.28622 A46 1.88352 0.00000 0.00000 -0.00004 -0.00004 1.88348 A47 2.11358 -0.00002 0.00000 -0.00021 -0.00021 2.11337 A48 1.89595 -0.00001 0.00000 -0.00004 -0.00004 1.89591 A49 1.89033 0.00000 0.00000 0.00015 0.00016 1.89048 A50 2.27459 -0.00002 0.00000 -0.00032 -0.00032 2.27427 A51 2.11801 0.00001 0.00000 0.00016 0.00016 2.11817 A52 1.68096 0.00002 0.00000 -0.00009 -0.00009 1.68087 D1 -2.52746 0.00001 0.00000 0.00135 0.00135 -2.52612 D2 1.01700 -0.00000 0.00000 -0.00062 -0.00062 1.01638 D3 -0.60427 0.00001 0.00000 0.00075 0.00075 -0.60352 D4 -0.40138 0.00001 0.00000 0.00133 0.00133 -0.40005 D5 -3.14010 -0.00000 0.00000 -0.00064 -0.00064 -3.14073 D6 1.52181 0.00001 0.00000 0.00074 0.00074 1.52255 D7 1.69263 0.00001 0.00000 0.00153 0.00153 1.69416 D8 -1.04609 0.00000 0.00000 -0.00044 -0.00044 -1.04653 D9 -2.66737 0.00002 0.00000 0.00093 0.00093 -2.66643 D10 3.05188 0.00001 0.00000 -0.00058 -0.00058 3.05130 D11 0.11200 0.00000 0.00000 -0.00107 -0.00107 0.11093 D12 -0.50387 0.00002 0.00000 0.00138 0.00138 -0.50249 D13 2.83943 0.00001 0.00000 0.00089 0.00089 2.84033 D14 1.03240 -0.00001 0.00000 -0.00056 -0.00056 1.03184 D15 -1.90749 -0.00002 0.00000 -0.00105 -0.00105 -1.90854 D16 3.13208 0.00001 0.00000 -0.00028 -0.00028 3.13180 D17 1.19840 -0.00000 0.00000 -0.00037 -0.00037 1.19804 D18 -0.90034 0.00001 0.00000 -0.00042 -0.00042 -0.90076 D19 -0.92545 0.00001 0.00000 -0.00016 -0.00016 -0.92561 D20 -2.85912 0.00000 0.00000 -0.00025 -0.00025 -2.85938 D21 1.32532 0.00001 0.00000 -0.00031 -0.00031 1.32501 D22 1.12905 0.00002 0.00000 0.00009 0.00010 1.12915 D23 -0.80462 0.00001 0.00000 0.00000 0.00000 -0.80462 D24 -2.90336 0.00002 0.00000 -0.00005 -0.00005 -2.90341 D25 0.00721 -0.00000 0.00000 -0.00045 -0.00045 0.00676 D26 -2.90370 -0.00001 0.00000 -0.00038 -0.00038 -2.90408 D27 2.94711 0.00000 0.00000 0.00002 0.00002 2.94713 D28 0.03620 -0.00000 0.00000 0.00009 0.00009 0.03629 D29 0.60347 -0.00000 0.00000 0.00134 0.00134 0.60480 D30 -3.03407 -0.00002 0.00000 -0.00103 -0.00103 -3.03510 D31 -1.06139 -0.00002 0.00000 -0.00060 -0.00060 -1.06199 D32 -2.76679 0.00001 0.00000 0.00126 0.00126 -2.76553 D33 -0.12114 -0.00001 0.00000 -0.00111 -0.00111 -0.12225 D34 1.85154 -0.00001 0.00000 -0.00068 -0.00068 1.85086 D35 0.64266 -0.00001 0.00000 0.00276 0.00276 0.64543 D36 2.77090 0.00000 0.00000 0.00314 0.00315 2.77404 D37 -1.46945 0.00000 0.00000 0.00325 0.00325 -1.46620 D38 -2.97255 -0.00003 0.00000 0.00039 0.00039 -2.97216 D39 -0.84432 -0.00001 0.00000 0.00077 0.00078 -0.84354 D40 1.19852 -0.00002 0.00000 0.00088 0.00088 1.19940 D41 -1.28718 -0.00000 0.00000 0.00196 0.00196 -1.28522 D42 0.84105 0.00001 0.00000 0.00234 0.00234 0.84340 D43 2.88389 0.00001 0.00000 0.00244 0.00244 2.88634 D44 0.82803 0.00002 0.00000 -0.00017 -0.00017 0.82786 D45 2.77162 0.00002 0.00000 0.00005 0.00005 2.77167 D46 -1.42073 0.00002 0.00000 -0.00012 -0.00012 -1.42086 D47 -1.25395 0.00001 0.00000 -0.00005 -0.00005 -1.25400 D48 0.68964 0.00001 0.00000 0.00017 0.00017 0.68980 D49 2.78047 0.00002 0.00000 -0.00001 -0.00001 2.78046 D50 3.02609 0.00000 0.00000 -0.00046 -0.00046 3.02564 D51 -1.31350 0.00000 0.00000 -0.00024 -0.00024 -1.31374 D52 0.77733 0.00001 0.00000 -0.00041 -0.00041 0.77692 D53 3.07230 0.00001 0.00000 0.00019 0.00019 3.07249 D54 0.97198 -0.00003 0.00000 -0.00037 -0.00037 0.97161 D55 -1.12200 -0.00001 0.00000 -0.00024 -0.00024 -1.12224 D56 -0.29889 0.00001 0.00000 -0.00355 -0.00355 -0.30243 D57 1.79728 0.00002 0.00000 -0.00336 -0.00336 1.79392 D58 -2.35650 0.00001 0.00000 -0.00360 -0.00360 -2.36009 D59 -0.07044 0.00001 0.00000 0.00374 0.00374 -0.06670 D60 0.06092 -0.00003 0.00000 0.00022 0.00022 0.06114 D61 1.85135 -0.00001 0.00000 -0.00041 -0.00041 1.85093 D62 -1.77492 -0.00000 0.00000 0.00188 0.00188 -1.77304 D63 -1.78441 -0.00003 0.00000 -0.00107 -0.00107 -1.78548 D64 0.00601 -0.00002 0.00000 -0.00170 -0.00170 0.00431 D65 2.66294 -0.00001 0.00000 0.00059 0.00059 2.66353 D66 1.90024 -0.00002 0.00000 0.00136 0.00136 1.90159 D67 -2.59252 -0.00001 0.00000 0.00073 0.00073 -2.59180 D68 0.06440 -0.00000 0.00000 0.00302 0.00302 0.06742 D69 -1.91305 0.00001 0.00000 0.00016 0.00016 -1.91289 D70 1.20369 0.00001 0.00000 0.00002 0.00002 1.20371 D71 0.09295 0.00002 0.00000 0.00137 0.00137 0.09431 D72 -3.07349 0.00002 0.00000 0.00123 0.00123 -3.07227 D73 2.73389 0.00001 0.00000 -0.00093 -0.00093 2.73296 D74 -0.43255 0.00001 0.00000 -0.00107 -0.00107 -0.43362 D75 -1.28307 0.00002 0.00000 0.00039 0.00039 -1.28269 D76 1.84128 0.00001 0.00000 0.00050 0.00050 1.84179 D77 3.05670 0.00002 0.00000 0.00141 0.00141 3.05811 D78 -0.10213 0.00001 0.00000 0.00153 0.00153 -0.10061 D79 0.36329 0.00000 0.00000 -0.00079 -0.00079 0.36251 D80 -2.79554 -0.00000 0.00000 -0.00067 -0.00067 -2.79621 D81 0.16182 -0.00000 0.00000 -0.00066 -0.00066 0.16116 D82 -2.99497 -0.00000 0.00000 -0.00055 -0.00055 -2.99552 D83 -0.15853 -0.00001 0.00000 -0.00041 -0.00041 -0.15894 D84 3.00524 -0.00001 0.00000 -0.00027 -0.00027 3.00497 D85 -0.62154 -0.00001 0.00000 -0.00004 -0.00005 -0.62159 D86 2.49243 -0.00000 0.00000 -0.00021 -0.00021 2.49222 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004468 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-6.214044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020341 -0.010259 -0.000339 2 6 0 0.008788 -0.035478 1.500637 3 6 0 1.191938 -0.050347 2.234278 4 6 0 1.236813 0.031261 3.629082 5 6 0 0.092888 0.128028 4.422413 6 1 0 -0.807678 -0.395278 4.109483 7 6 0 0.185185 0.349875 5.907698 8 8 0 1.274826 1.229764 6.170132 9 1 0 1.284127 1.413983 7.121258 10 1 0 -0.765779 0.763050 6.268840 11 1 0 0.334736 -0.624854 6.405640 12 1 0 2.193083 0.237954 4.103088 13 1 0 2.128369 0.063517 1.689045 14 1 0 -0.889939 -0.425913 1.971884 15 1 0 -0.861995 0.588559 -0.364827 16 1 0 0.909899 0.391123 -0.416234 17 1 0 -0.156840 -1.027279 -0.394196 18 6 0 -0.725456 2.016543 3.647574 19 6 0 -0.733995 2.026982 2.246183 20 6 0 -2.128584 1.851488 1.806122 21 8 0 -2.618553 1.874022 0.706486 22 8 0 -2.913277 1.606001 2.944787 23 6 0 -2.133091 1.826010 4.079190 24 8 0 -2.615264 1.817048 5.183129 25 1 0 -0.024857 2.530261 1.605258 26 1 0 -0.040698 2.559646 4.284674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501470 0.000000 3 C 2.542585 1.392226 0.000000 4 C 3.841205 2.458207 1.397910 0.000000 5 C 4.426362 2.927556 2.455130 1.395458 0.000000 6 H 4.202234 2.757200 2.762940 2.143051 1.087564 7 C 5.922570 4.427393 3.829849 2.529729 1.504595 8 O 6.425716 5.000787 4.139626 2.809767 2.380193 9 H 7.378837 5.942963 5.102483 3.756254 3.218150 10 H 6.360526 4.896260 4.557627 3.393260 2.133038 11 H 6.445182 4.951026 4.297105 2.992240 2.135067 12 H 4.668935 3.408615 2.139593 1.087131 2.127175 13 H 2.734303 2.130240 1.089563 2.135335 3.408614 14 H 2.195138 1.087300 2.131692 2.734664 2.697757 15 H 1.095362 2.151195 3.373750 4.546085 4.903220 16 H 1.095182 2.160644 2.701787 4.074427 4.914187 17 H 1.099130 2.145110 3.111667 4.387430 4.959519 18 C 4.232302 3.059287 3.153702 2.791449 2.199216 19 C 3.115528 2.315450 2.832782 3.127203 3.004287 20 C 3.342767 2.867458 3.850475 4.238196 3.840603 21 O 3.286460 3.343618 4.534003 5.176986 4.920216 22 O 4.433412 3.649450 4.483425 4.491249 3.661258 23 C 4.947540 3.834282 4.240310 3.844473 2.820625 24 O 6.077912 4.886537 5.165043 4.521349 3.281091 25 H 3.005362 2.568091 2.921608 3.454371 3.704180 26 H 4.996614 3.806308 3.540562 2.907674 2.439177 6 7 8 9 10 6 H 0.000000 7 C 2.185089 0.000000 8 O 3.350203 1.424918 0.000000 9 H 4.088993 1.952620 0.968846 0.000000 10 H 2.450776 1.097939 2.095623 2.313536 0.000000 11 H 2.574909 1.104720 2.092568 2.360150 1.776549 12 H 3.066854 2.701999 2.469728 3.364312 3.704197 13 H 3.832673 4.653493 4.708376 5.660868 5.462596 14 H 2.139400 4.153116 5.005273 5.884542 4.460144 15 H 4.581521 6.363815 6.905276 7.831260 6.636659 16 H 4.904142 6.365456 6.649564 7.615777 6.901916 17 H 4.594142 6.459676 7.087617 8.032322 6.926192 18 C 2.457031 2.952154 3.314129 4.058076 2.905840 19 C 3.056904 4.130893 4.479764 5.311773 4.216670 20 C 3.478250 4.942803 5.569050 6.331562 4.791429 21 O 4.473184 6.102179 6.739799 7.522755 5.967145 22 O 3.129725 4.467345 5.299492 5.924355 4.046189 23 C 2.586843 3.301034 4.042456 4.593618 2.791773 24 O 3.051961 3.243472 4.056091 4.373106 2.389618 25 H 3.929724 4.827960 4.921234 5.778042 5.041924 26 H 3.057864 2.751058 2.655964 3.333754 2.773160 11 12 13 14 15 11 H 0.000000 12 H 3.082148 0.000000 13 H 5.092861 2.421201 0.000000 14 H 4.604085 3.806280 3.070785 0.000000 15 H 6.981674 5.423900 3.665561 2.547578 0.000000 16 H 6.921054 4.700456 2.454423 3.100011 1.783601 17 H 6.829448 5.229580 3.279011 2.549001 1.763247 18 C 3.963321 3.448005 3.974224 2.966578 4.261120 19 C 5.047326 3.900833 3.515498 2.473107 2.983760 20 C 5.775446 5.153285 4.618679 2.597744 2.812873 21 O 6.888153 6.112729 5.174613 3.143094 2.426030 22 O 5.244407 5.411850 5.419810 3.028055 4.024487 23 C 4.184409 4.608500 5.194152 3.325256 4.785003 24 O 4.019940 5.174961 6.146995 4.280154 5.946676 25 H 5.755669 4.051306 3.275397 3.101894 2.890024 26 H 3.844540 3.226919 4.203903 3.870888 5.116402 16 17 18 19 20 16 H 0.000000 17 H 1.774904 0.000000 18 C 4.672356 5.091569 0.000000 19 C 3.530848 4.078385 1.401455 0.000000 20 C 4.037810 4.125103 2.320982 1.472865 0.000000 21 O 3.988667 3.960944 3.500589 2.438365 1.204067 22 O 5.233457 5.067634 2.334313 2.326917 1.404481 23 C 5.614938 5.661979 1.484598 2.314686 2.273215 24 O 6.768523 6.726113 2.443175 3.494123 3.412070 25 H 3.088059 4.083054 2.219414 1.080256 2.219628 26 H 5.263522 5.896723 1.081550 2.218070 3.317224 21 22 23 24 25 21 O 0.000000 22 O 2.273475 0.000000 23 C 3.407801 1.394261 0.000000 24 O 4.477007 2.267935 1.204680 0.000000 25 H 2.822357 3.315354 3.325802 4.474377 0.000000 26 H 4.463053 3.310052 2.226781 2.826139 2.679624 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.754327 2.030272 -0.259938 2 6 0 -1.330374 1.591394 -0.444750 3 6 0 -0.243510 2.349540 -0.017860 4 6 0 1.081111 1.908454 -0.088388 5 6 0 1.441398 0.662599 -0.603502 6 1 0 0.868459 0.252470 -1.431952 7 6 0 2.860967 0.168162 -0.538970 8 8 0 3.434085 0.588280 0.696112 9 1 0 4.324648 0.210983 0.752745 10 1 0 2.865126 -0.925401 -0.636813 11 1 0 3.422089 0.580897 -1.396408 12 1 0 1.838069 2.458782 0.464791 13 1 0 -0.448733 3.248139 0.563133 14 1 0 -1.170191 0.874047 -1.245984 15 1 0 -3.404847 1.172085 -0.059544 16 1 0 -2.852339 2.751300 0.558557 17 1 0 -3.126593 2.506609 -1.177875 18 6 0 0.356328 -0.636435 0.800663 19 6 0 -0.966344 -0.205175 0.969864 20 6 0 -1.839228 -1.144800 0.245634 21 8 0 -3.039272 -1.214611 0.176369 22 8 0 -1.018866 -2.044725 -0.454158 23 6 0 0.300393 -1.855657 -0.044559 24 8 0 1.178919 -2.601373 -0.395775 25 1 0 -1.354553 0.356637 1.806891 26 1 0 1.161460 -0.517229 1.512916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9123980 0.6178642 0.4032845 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8462771060 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000040 -0.000494 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.100651648 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0091 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 0.000004105 0.000002735 0.000004440 2 6 0.000061640 -0.000028046 -0.000025961 3 6 -0.000020995 0.000007618 0.000000838 4 6 0.000049760 0.000010728 0.000003255 5 6 -0.000089526 0.000077979 -0.000021380 6 1 0.000012647 -0.000024898 -0.000007253 7 6 -0.000002225 -0.000042980 -0.000037207 8 8 0.000011751 -0.000023004 0.000015124 9 1 -0.000016895 0.000016968 -0.000005595 10 1 0.000055347 0.000019299 0.000085404 11 1 -0.000018873 -0.000012779 -0.000009576 12 1 -0.000002915 -0.000000095 0.000001610 13 1 0.000000621 -0.000001937 0.000000775 14 1 -0.000001216 0.000004016 -0.000007405 15 1 0.000002011 0.000009507 0.000000748 16 1 0.000004073 -0.000012189 -0.000001164 17 1 -0.000012664 0.000001722 -0.000001119 18 6 0.000059878 -0.000000580 0.000011790 19 6 -0.000073781 -0.000007680 0.000019530 20 6 0.000056566 0.000047117 -0.000043378 21 8 -0.000003638 -0.000022434 -0.000005131 22 8 0.000013852 -0.000010101 0.000073002 23 6 -0.000060147 -0.000053304 -0.000012778 24 8 -0.000029064 0.000047422 -0.000018363 25 1 -0.000016156 -0.000000371 -0.000013441 26 1 0.000015845 -0.000004711 -0.000006764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089526 RMS 0.000030858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054612 RMS 0.000012767 Search for a saddle point. Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00849 0.00158 0.00400 0.01267 0.01382 Eigenvalues --- 0.01384 0.01610 0.02107 0.02149 0.02230 Eigenvalues --- 0.02359 0.02448 0.03132 0.03250 0.03486 Eigenvalues --- 0.03656 0.04054 0.04183 0.04624 0.05058 Eigenvalues --- 0.05585 0.05645 0.05765 0.05796 0.06385 Eigenvalues --- 0.06784 0.07426 0.07683 0.07911 0.08672 Eigenvalues --- 0.09648 0.10493 0.13647 0.13999 0.14458 Eigenvalues --- 0.15684 0.15810 0.15966 0.15998 0.16005 Eigenvalues --- 0.16018 0.16345 0.18172 0.19500 0.20347 Eigenvalues --- 0.22457 0.24930 0.29954 0.31660 0.32470 Eigenvalues --- 0.32732 0.33129 0.33379 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34944 0.35140 Eigenvalues --- 0.35852 0.35867 0.36081 0.41880 0.42513 Eigenvalues --- 0.42582 0.43662 0.45216 0.46174 0.48588 Eigenvalues --- 0.99202 1.03458 Eigenvectors required to have negative eigenvalues: R14 R7 D67 D66 R19 1 -0.53997 -0.26777 0.20172 0.19011 -0.19001 D29 D74 D73 D32 D68 1 0.18754 -0.18731 -0.17240 0.16649 0.14520 RFO step: Lambda0=1.334365964D-08 Lambda=-7.48992808D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082793 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83737 -0.00000 0.00000 -0.00008 -0.00008 2.83728 R2 2.06993 0.00000 0.00000 0.00004 0.00004 2.06998 R3 2.06959 -0.00000 0.00000 -0.00001 -0.00001 2.06958 R4 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 R5 2.63093 -0.00001 0.00000 -0.00017 -0.00017 2.63075 R6 2.05470 -0.00000 0.00000 -0.00004 -0.00004 2.05466 R7 4.37557 0.00002 0.00000 0.00331 0.00331 4.37888 R8 2.64167 0.00001 0.00000 0.00007 0.00007 2.64174 R9 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 R10 2.63703 0.00004 0.00000 0.00015 0.00015 2.63718 R11 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 R12 2.05520 0.00000 0.00000 0.00002 0.00002 2.05522 R13 2.84327 0.00001 0.00000 0.00015 0.00015 2.84342 R14 4.15592 -0.00003 0.00000 -0.00205 -0.00205 4.15387 R15 2.69271 -0.00001 0.00000 0.00003 0.00003 2.69274 R16 2.07480 0.00001 0.00000 -0.00003 -0.00003 2.07477 R17 2.08762 0.00000 0.00000 0.00001 0.00001 2.08763 R18 1.83085 -0.00000 0.00000 -0.00000 -0.00000 1.83085 R19 4.51572 0.00004 0.00000 0.00250 0.00250 4.51823 R20 2.64837 0.00001 0.00000 -0.00000 -0.00000 2.64836 R21 2.80548 0.00003 0.00000 0.00033 0.00033 2.80582 R22 2.04383 0.00000 0.00000 0.00002 0.00002 2.04385 R23 2.78331 -0.00003 0.00000 -0.00032 -0.00032 2.78299 R24 2.04139 -0.00000 0.00000 -0.00002 -0.00002 2.04136 R25 2.27536 0.00001 0.00000 0.00002 0.00002 2.27537 R26 2.65408 0.00005 0.00000 0.00032 0.00032 2.65440 R27 2.63477 -0.00004 0.00000 -0.00028 -0.00028 2.63449 R28 2.27651 0.00001 0.00000 -0.00003 -0.00003 2.27649 A1 1.93557 -0.00000 0.00000 -0.00011 -0.00011 1.93545 A2 1.94905 0.00000 0.00000 0.00009 0.00009 1.94915 A3 1.92313 0.00000 0.00000 0.00002 0.00002 1.92315 A4 1.90280 0.00000 0.00000 0.00006 0.00006 1.90286 A5 1.86626 -0.00000 0.00000 -0.00012 -0.00012 1.86614 A6 1.88444 -0.00000 0.00000 0.00005 0.00005 1.88449 A7 2.14533 0.00001 0.00000 0.00035 0.00035 2.14568 A8 2.00784 -0.00000 0.00000 -0.00002 -0.00002 2.00782 A9 1.87622 0.00000 0.00000 0.00009 0.00009 1.87631 A10 2.06033 -0.00000 0.00000 0.00021 0.00021 2.06054 A11 1.68349 -0.00000 0.00000 -0.00049 -0.00049 1.68301 A12 1.48584 -0.00001 0.00000 -0.00101 -0.00101 1.48483 A13 2.15609 0.00000 0.00000 0.00007 0.00007 2.15616 A14 2.05508 0.00000 0.00000 -0.00001 -0.00001 2.05508 A15 2.05512 -0.00000 0.00000 -0.00000 -0.00000 2.05512 A16 2.14716 0.00000 0.00000 0.00004 0.00004 2.14721 A17 2.06506 0.00000 0.00000 -0.00001 -0.00001 2.06505 A18 2.04880 -0.00000 0.00000 -0.00003 -0.00003 2.04878 A19 2.07356 0.00001 0.00000 -0.00024 -0.00024 2.07333 A20 2.11900 -0.00002 0.00000 -0.00044 -0.00044 2.11855 A21 1.73583 -0.00000 0.00000 0.00034 0.00034 1.73617 A22 1.98864 0.00000 0.00000 0.00004 0.00004 1.98867 A23 1.57449 0.00000 0.00000 0.00062 0.00062 1.57511 A24 1.81730 0.00002 0.00000 0.00042 0.00042 1.81772 A25 1.89628 -0.00000 0.00000 -0.00012 -0.00012 1.89616 A26 1.90399 0.00003 0.00000 0.00046 0.00046 1.90445 A27 1.89987 -0.00001 0.00000 -0.00000 -0.00000 1.89987 A28 1.94914 -0.00002 0.00000 -0.00028 -0.00028 1.94886 A29 1.93725 0.00001 0.00000 0.00003 0.00003 1.93728 A30 1.87657 -0.00001 0.00000 -0.00007 -0.00007 1.87649 A31 1.88132 -0.00000 0.00000 -0.00003 -0.00003 1.88130 A32 2.32801 -0.00004 0.00000 -0.00115 -0.00115 2.32686 A33 1.94011 0.00000 0.00000 0.00033 0.00033 1.94044 A34 1.71144 -0.00001 0.00000 0.00044 0.00044 1.71188 A35 1.55887 0.00001 0.00000 0.00031 0.00031 1.55918 A36 1.86074 0.00001 0.00000 -0.00024 -0.00024 1.86050 A37 2.20080 -0.00000 0.00000 -0.00018 -0.00018 2.20062 A38 2.08690 -0.00000 0.00000 -0.00016 -0.00016 2.08673 A39 1.88955 0.00000 0.00000 -0.00036 -0.00036 1.88919 A40 1.67238 0.00001 0.00000 -0.00008 -0.00008 1.67230 A41 1.58416 -0.00001 0.00000 -0.00090 -0.00090 1.58326 A42 1.87931 0.00000 0.00000 0.00029 0.00029 1.87960 A43 2.20527 0.00001 0.00000 0.00031 0.00031 2.20557 A44 2.09418 -0.00001 0.00000 0.00008 0.00008 2.09426 A45 2.28622 0.00001 0.00000 0.00015 0.00015 2.28638 A46 1.88348 -0.00001 0.00000 -0.00010 -0.00010 1.88337 A47 2.11337 -0.00000 0.00000 -0.00006 -0.00006 2.11331 A48 1.89591 0.00001 0.00000 0.00006 0.00006 1.89597 A49 1.89048 -0.00001 0.00000 0.00002 0.00002 1.89050 A50 2.27427 -0.00001 0.00000 -0.00016 -0.00016 2.27411 A51 2.11817 0.00002 0.00000 0.00016 0.00016 2.11832 A52 1.68087 0.00001 0.00000 -0.00023 -0.00023 1.68064 D1 -2.52612 0.00001 0.00000 0.00172 0.00172 -2.52440 D2 1.01638 0.00000 0.00000 0.00021 0.00021 1.01659 D3 -0.60352 0.00001 0.00000 0.00134 0.00134 -0.60218 D4 -0.40005 0.00001 0.00000 0.00178 0.00178 -0.39826 D5 -3.14073 0.00000 0.00000 0.00027 0.00027 -3.14046 D6 1.52255 0.00001 0.00000 0.00140 0.00140 1.52395 D7 1.69416 0.00001 0.00000 0.00192 0.00192 1.69608 D8 -1.04653 0.00000 0.00000 0.00041 0.00041 -1.04611 D9 -2.66643 0.00001 0.00000 0.00155 0.00155 -2.66489 D10 3.05130 0.00000 0.00000 -0.00047 -0.00047 3.05083 D11 0.11093 -0.00000 0.00000 -0.00082 -0.00082 0.11011 D12 -0.50249 0.00001 0.00000 0.00103 0.00103 -0.50146 D13 2.84033 0.00000 0.00000 0.00068 0.00068 2.84100 D14 1.03184 -0.00001 0.00000 -0.00036 -0.00036 1.03148 D15 -1.90854 -0.00001 0.00000 -0.00071 -0.00071 -1.90924 D16 3.13180 0.00000 0.00000 0.00034 0.00034 3.13214 D17 1.19804 -0.00000 0.00000 0.00014 0.00014 1.19818 D18 -0.90076 0.00000 0.00000 0.00018 0.00018 -0.90058 D19 -0.92561 0.00001 0.00000 0.00052 0.00052 -0.92509 D20 -2.85938 0.00001 0.00000 0.00033 0.00033 -2.85905 D21 1.32501 0.00001 0.00000 0.00036 0.00036 1.32537 D22 1.12915 0.00001 0.00000 0.00067 0.00067 1.12981 D23 -0.80462 0.00000 0.00000 0.00047 0.00047 -0.80414 D24 -2.90341 0.00001 0.00000 0.00051 0.00051 -2.90290 D25 0.00676 -0.00001 0.00000 -0.00036 -0.00036 0.00640 D26 -2.90408 -0.00001 0.00000 -0.00041 -0.00041 -2.90448 D27 2.94713 -0.00000 0.00000 -0.00001 -0.00001 2.94712 D28 0.03629 -0.00001 0.00000 -0.00006 -0.00006 0.03623 D29 0.60480 -0.00000 0.00000 0.00035 0.00035 0.60516 D30 -3.03510 -0.00002 0.00000 -0.00110 -0.00110 -3.03620 D31 -1.06199 -0.00001 0.00000 -0.00051 -0.00051 -1.06250 D32 -2.76553 0.00000 0.00000 0.00040 0.00040 -2.76513 D33 -0.12225 -0.00002 0.00000 -0.00105 -0.00105 -0.12330 D34 1.85086 -0.00000 0.00000 -0.00047 -0.00047 1.85039 D35 0.64543 0.00001 0.00000 0.00187 0.00187 0.64730 D36 2.77404 -0.00000 0.00000 0.00174 0.00174 2.77578 D37 -1.46620 -0.00000 0.00000 0.00191 0.00191 -1.46429 D38 -2.97216 -0.00001 0.00000 0.00042 0.00042 -2.97174 D39 -0.84354 -0.00002 0.00000 0.00029 0.00029 -0.84325 D40 1.19940 -0.00002 0.00000 0.00046 0.00046 1.19986 D41 -1.28522 0.00000 0.00000 0.00134 0.00134 -1.28388 D42 0.84340 -0.00000 0.00000 0.00120 0.00120 0.84460 D43 2.88634 -0.00000 0.00000 0.00137 0.00137 2.88771 D44 0.82786 0.00002 0.00000 0.00051 0.00051 0.82837 D45 2.77167 0.00002 0.00000 0.00056 0.00056 2.77222 D46 -1.42086 0.00002 0.00000 0.00047 0.00047 -1.42039 D47 -1.25400 0.00001 0.00000 0.00060 0.00060 -1.25340 D48 0.68980 0.00001 0.00000 0.00064 0.00064 0.69045 D49 2.78046 0.00001 0.00000 0.00055 0.00055 2.78102 D50 3.02564 0.00000 0.00000 0.00034 0.00034 3.02598 D51 -1.31374 0.00001 0.00000 0.00038 0.00038 -1.31336 D52 0.77692 0.00000 0.00000 0.00029 0.00029 0.77721 D53 3.07249 -0.00001 0.00000 -0.00100 -0.00100 3.07149 D54 0.97161 -0.00003 0.00000 -0.00132 -0.00132 0.97029 D55 -1.12224 -0.00001 0.00000 -0.00106 -0.00106 -1.12330 D56 -0.30243 0.00002 0.00000 -0.00265 -0.00265 -0.30509 D57 1.79392 0.00002 0.00000 -0.00268 -0.00268 1.79124 D58 -2.36009 0.00002 0.00000 -0.00286 -0.00286 -2.36296 D59 -0.06670 0.00000 0.00000 0.00373 0.00373 -0.06297 D60 0.06114 -0.00002 0.00000 -0.00059 -0.00059 0.06055 D61 1.85093 -0.00001 0.00000 -0.00071 -0.00071 1.85022 D62 -1.77304 -0.00001 0.00000 0.00076 0.00076 -1.77228 D63 -1.78548 -0.00002 0.00000 -0.00112 -0.00112 -1.78660 D64 0.00431 -0.00000 0.00000 -0.00124 -0.00124 0.00307 D65 2.66353 -0.00000 0.00000 0.00023 0.00023 2.66376 D66 1.90159 -0.00001 0.00000 0.00001 0.00001 1.90161 D67 -2.59180 0.00000 0.00000 -0.00011 -0.00011 -2.59191 D68 0.06742 0.00000 0.00000 0.00136 0.00136 0.06878 D69 -1.91289 0.00001 0.00000 0.00054 0.00054 -1.91236 D70 1.20371 0.00002 0.00000 0.00098 0.00098 1.20469 D71 0.09431 0.00000 0.00000 0.00100 0.00100 0.09532 D72 -3.07227 0.00002 0.00000 0.00144 0.00144 -3.07083 D73 2.73296 0.00000 0.00000 -0.00004 -0.00004 2.73292 D74 -0.43362 0.00001 0.00000 0.00039 0.00039 -0.43323 D75 -1.28269 0.00002 0.00000 0.00107 0.00107 -1.28162 D76 1.84179 0.00001 0.00000 0.00076 0.00076 1.84254 D77 3.05811 0.00001 0.00000 0.00142 0.00142 3.05953 D78 -0.10061 0.00000 0.00000 0.00111 0.00111 -0.09950 D79 0.36251 0.00001 0.00000 -0.00001 -0.00001 0.36250 D80 -2.79621 -0.00000 0.00000 -0.00032 -0.00032 -2.79653 D81 0.16116 0.00000 0.00000 -0.00046 -0.00046 0.16070 D82 -2.99552 -0.00000 0.00000 -0.00074 -0.00074 -2.99626 D83 -0.15894 -0.00000 0.00000 -0.00032 -0.00032 -0.15925 D84 3.00497 -0.00001 0.00000 -0.00070 -0.00070 3.00427 D85 -0.62159 -0.00002 0.00000 -0.00157 -0.00158 -0.62316 D86 2.49222 -0.00001 0.00000 -0.00109 -0.00109 2.49113 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003656 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-3.678718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019755 -0.010758 -0.000856 2 6 0 0.009379 -0.036172 1.500073 3 6 0 1.192201 -0.050407 2.234079 4 6 0 1.236658 0.031579 3.628911 5 6 0 0.092466 0.128559 4.421968 6 1 0 -0.807807 -0.395203 4.108910 7 6 0 0.185076 0.349427 5.907460 8 8 0 1.273838 1.230408 6.169959 9 1 0 1.282807 1.414717 7.121070 10 1 0 -0.765982 0.761364 6.269713 11 1 0 0.335988 -0.625495 6.404623 12 1 0 2.192794 0.238367 4.103141 13 1 0 2.128795 0.063331 1.689099 14 1 0 -0.889676 -0.425869 1.971262 15 1 0 -0.860817 0.589052 -0.365151 16 1 0 0.910896 0.389583 -0.416821 17 1 0 -0.157579 -1.027552 -0.394844 18 6 0 -0.725288 2.016438 3.648036 19 6 0 -0.734462 2.027500 2.246656 20 6 0 -2.128878 1.851574 1.806790 21 8 0 -2.619016 1.873104 0.707200 22 8 0 -2.913473 1.606594 2.945839 23 6 0 -2.133138 1.826757 4.079928 24 8 0 -2.615087 1.818983 5.183959 25 1 0 -0.025290 2.530238 1.605366 26 1 0 -0.040347 2.559589 4.284917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501426 0.000000 3 C 2.542704 1.392134 0.000000 4 C 3.841299 2.458203 1.397947 0.000000 5 C 4.426440 2.927714 2.455261 1.395535 0.000000 6 H 4.202262 2.757305 2.762953 2.142984 1.087577 7 C 5.922827 4.427710 3.829869 2.529552 1.504675 8 O 6.425951 5.001093 4.139844 2.809893 2.380166 9 H 7.379056 5.943257 5.102693 3.756377 3.218115 10 H 6.361844 4.897624 4.558486 3.393668 2.133433 11 H 6.444735 4.950615 4.296192 2.991242 2.135139 12 H 4.669071 3.408612 2.139619 1.087129 2.127225 13 H 2.734538 2.130154 1.089563 2.135366 3.408733 14 H 2.195069 1.087282 2.131726 2.734659 2.697768 15 H 1.095385 2.151094 3.373394 4.545626 4.902786 16 H 1.095175 2.160667 2.701850 4.074584 4.914452 17 H 1.099133 2.145091 3.112548 4.388196 4.959918 18 C 4.233404 3.060505 3.154027 2.790925 2.198131 19 C 3.117148 2.317203 2.833706 3.127243 3.003626 20 C 3.344289 2.868764 3.850932 4.237847 3.839571 21 O 3.287314 3.344016 4.533942 5.176276 4.918849 22 O 4.435363 3.651299 4.484285 4.491197 3.660494 23 C 4.949308 3.836214 4.241319 3.844686 2.820316 24 O 6.079967 4.888807 5.166416 4.522048 3.281616 25 H 3.006100 2.568803 2.921865 3.454063 3.703401 26 H 4.997494 3.807335 3.540789 2.907218 2.438510 6 7 8 9 10 6 H 0.000000 7 C 2.185194 0.000000 8 O 3.350192 1.424934 0.000000 9 H 4.088959 1.952615 0.968845 0.000000 10 H 2.451217 1.097921 2.095428 2.312837 0.000000 11 H 2.575189 1.104726 2.092608 2.360557 1.776490 12 H 3.066766 2.701635 2.469892 3.364487 3.704310 13 H 3.832672 4.653435 4.708623 5.661117 5.463424 14 H 2.139436 4.153292 5.005308 5.884553 4.461110 15 H 4.581353 6.363722 6.904764 7.830731 6.637779 16 H 4.904291 6.365921 6.650142 7.616365 6.903613 17 H 4.594177 6.460071 7.088299 8.032953 6.927243 18 C 2.456669 2.951726 3.312770 4.056658 2.906898 19 C 3.056609 4.130734 4.478944 5.310818 4.217710 20 C 3.477498 4.942299 5.567906 6.330245 4.792048 21 O 4.471837 6.101412 6.738628 7.521440 5.967516 22 O 3.129497 4.466842 5.298117 5.922680 4.046514 23 C 2.587363 3.300984 4.041207 4.592059 2.792730 24 O 3.053621 3.244065 4.054918 4.371431 2.390943 25 H 3.929157 4.827857 4.920651 5.777413 5.043181 26 H 3.057902 2.751050 2.654654 3.332451 2.774811 11 12 13 14 15 11 H 0.000000 12 H 3.080715 0.000000 13 H 5.091641 2.421225 0.000000 14 H 4.603997 3.806276 3.070846 0.000000 15 H 6.981211 5.423389 3.665256 2.547493 0.000000 16 H 6.920476 4.700657 2.454509 3.099993 1.783654 17 H 6.829202 5.230551 3.280296 2.548812 1.763188 18 C 3.962939 3.447297 3.974651 2.967062 4.261627 19 C 5.047072 3.900815 3.516685 2.473652 2.984399 20 C 5.775076 5.152913 4.619464 2.597964 2.814120 21 O 6.887356 6.112143 5.175046 3.142251 2.426930 22 O 5.244464 5.411595 5.420841 3.029267 4.026344 23 C 4.185013 4.608385 5.195171 3.326709 4.786381 24 O 4.021733 5.175155 6.148233 4.282268 5.948345 25 H 5.755176 4.051105 3.276084 3.101550 2.889506 26 H 3.844417 3.226148 4.204134 3.871345 5.116573 16 17 18 19 20 16 H 0.000000 17 H 1.774934 0.000000 18 C 4.674058 5.092450 0.000000 19 C 3.533283 4.079664 1.401454 0.000000 20 C 4.040061 4.125843 2.321084 1.472694 0.000000 21 O 3.990556 3.960679 3.500752 2.438299 1.204075 22 O 5.235876 5.068909 2.334354 2.326824 1.404648 23 C 5.617149 5.663346 1.484773 2.314623 2.273277 24 O 6.770854 6.727937 2.443233 3.493991 3.412144 25 H 3.089998 4.083651 2.219570 1.080242 2.219513 26 H 5.264990 5.897582 1.081561 2.217977 3.317282 21 22 23 24 25 21 O 0.000000 22 O 2.273596 0.000000 23 C 3.407861 1.394113 0.000000 24 O 4.477088 2.267890 1.204666 0.000000 25 H 2.822399 3.315356 3.325863 4.474289 0.000000 26 H 4.463278 3.310013 2.226845 2.825962 2.679754 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.756344 2.029253 -0.259404 2 6 0 -1.332105 1.591636 -0.444647 3 6 0 -0.245575 2.349872 -0.017369 4 6 0 1.079254 1.909308 -0.088005 5 6 0 1.440095 0.663604 -0.603307 6 1 0 0.867370 0.253681 -1.432024 7 6 0 2.860400 0.170909 -0.539805 8 8 0 3.433067 0.589982 0.695860 9 1 0 4.323803 0.213060 0.752239 10 1 0 2.866472 -0.922493 -0.639135 11 1 0 3.420820 0.585717 -1.396709 12 1 0 1.836012 2.459894 0.465186 13 1 0 -0.451130 3.248308 0.563756 14 1 0 -1.171657 0.873979 -1.245526 15 1 0 -3.405829 1.170496 -0.057976 16 1 0 -2.854702 2.750883 0.558511 17 1 0 -3.129674 2.504315 -1.177573 18 6 0 0.357299 -0.636061 0.800331 19 6 0 -0.965919 -0.206687 0.970052 20 6 0 -1.837896 -1.146574 0.245417 21 8 0 -3.037864 -1.217006 0.175318 22 8 0 -1.016546 -2.045989 -0.454206 23 6 0 0.302364 -1.855816 -0.044495 24 8 0 1.181540 -2.601160 -0.394825 25 1 0 -1.354771 0.355047 1.806816 26 1 0 1.162279 -0.516164 1.512655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9119731 0.6180119 0.4032498 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8139185044 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000061 -0.000018 -0.000404 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) = -689.100652118 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0091 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 0.000001761 0.000005195 0.000009403 2 6 0.000043190 -0.000015503 -0.000016158 3 6 -0.000023411 0.000005601 -0.000012741 4 6 0.000014887 0.000011567 0.000011082 5 6 -0.000046191 0.000018128 -0.000011454 6 1 0.000003826 -0.000011240 -0.000004856 7 6 -0.000012695 -0.000007572 -0.000023088 8 8 0.000028365 -0.000033952 0.000017464 9 1 -0.000011173 0.000017186 -0.000003769 10 1 0.000030787 0.000018096 0.000043537 11 1 -0.000012056 -0.000008745 -0.000017724 12 1 -0.000000432 0.000001766 -0.000000460 13 1 0.000001589 0.000000767 0.000001569 14 1 0.000003714 -0.000006733 -0.000000849 15 1 0.000003266 0.000007145 0.000003421 16 1 0.000004440 -0.000009389 -0.000000116 17 1 -0.000009847 0.000000512 -0.000000896 18 6 0.000030853 0.000030070 -0.000018902 19 6 -0.000033649 -0.000000087 0.000027871 20 6 0.000040382 -0.000006649 -0.000010795 21 8 -0.000006238 0.000000040 0.000004645 22 8 -0.000010051 -0.000014181 0.000032647 23 6 -0.000015036 -0.000016796 -0.000012593 24 8 -0.000027236 0.000015741 -0.000010231 25 1 -0.000004297 -0.000000198 -0.000003601 26 1 0.000005251 -0.000000768 -0.000003407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046191 RMS 0.000017224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025709 RMS 0.000008234 Search for a saddle point. Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00826 0.00169 0.00441 0.00994 0.01291 Eigenvalues --- 0.01389 0.01586 0.01827 0.02148 0.02191 Eigenvalues --- 0.02338 0.02448 0.03132 0.03252 0.03469 Eigenvalues --- 0.03645 0.04040 0.04159 0.04629 0.05053 Eigenvalues --- 0.05585 0.05645 0.05754 0.05797 0.06321 Eigenvalues --- 0.06753 0.07366 0.07678 0.07901 0.08674 Eigenvalues --- 0.09646 0.10486 0.13645 0.13963 0.14440 Eigenvalues --- 0.15681 0.15807 0.15931 0.15998 0.16004 Eigenvalues --- 0.16018 0.16344 0.18159 0.19495 0.20346 Eigenvalues --- 0.22446 0.24925 0.29932 0.31657 0.32436 Eigenvalues --- 0.32730 0.33128 0.33379 0.33864 0.34155 Eigenvalues --- 0.34427 0.34774 0.34845 0.34944 0.35139 Eigenvalues --- 0.35852 0.35867 0.36080 0.41862 0.42482 Eigenvalues --- 0.42575 0.43495 0.45213 0.46173 0.48588 Eigenvalues --- 0.99198 1.03457 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D66 1 -0.53768 -0.26999 0.20245 -0.19850 0.19234 D74 D29 D73 D32 D68 1 -0.19123 0.18887 -0.17407 0.16741 0.14594 RFO step: Lambda0=1.423311719D-09 Lambda=-4.25255298D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072850 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83728 -0.00001 0.00000 -0.00006 -0.00006 2.83723 R2 2.06998 0.00000 0.00000 0.00002 0.00002 2.07000 R3 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R4 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 R5 2.63075 -0.00003 0.00000 -0.00007 -0.00007 2.63068 R6 2.05466 -0.00000 0.00000 -0.00001 -0.00001 2.05466 R7 4.37888 0.00001 0.00000 0.00087 0.00087 4.37974 R8 2.64174 0.00000 0.00000 -0.00003 -0.00003 2.64170 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.63718 0.00001 0.00000 0.00010 0.00010 2.63728 R11 2.05438 -0.00000 0.00000 -0.00001 -0.00001 2.05437 R12 2.05522 0.00000 0.00000 0.00002 0.00002 2.05524 R13 2.84342 -0.00000 0.00000 0.00004 0.00004 2.84346 R14 4.15387 -0.00001 0.00000 -0.00127 -0.00127 4.15260 R15 2.69274 0.00001 0.00000 0.00002 0.00002 2.69276 R16 2.07477 0.00001 0.00000 -0.00001 -0.00001 2.07476 R17 2.08763 -0.00000 0.00000 -0.00000 -0.00000 2.08763 R18 1.83085 -0.00000 0.00000 -0.00000 -0.00000 1.83085 R19 4.51823 0.00002 0.00000 0.00141 0.00141 4.51964 R20 2.64836 -0.00002 0.00000 0.00001 0.00001 2.64838 R21 2.80582 0.00001 0.00000 0.00014 0.00014 2.80595 R22 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R23 2.78299 -0.00001 0.00000 -0.00011 -0.00011 2.78288 R24 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R25 2.27537 -0.00000 0.00000 -0.00000 -0.00000 2.27537 R26 2.65440 0.00002 0.00000 0.00010 0.00010 2.65450 R27 2.63449 -0.00002 0.00000 -0.00010 -0.00010 2.63439 R28 2.27649 0.00001 0.00000 -0.00001 -0.00001 2.27648 A1 1.93545 -0.00001 0.00000 -0.00008 -0.00008 1.93537 A2 1.94915 0.00000 0.00000 0.00005 0.00005 1.94920 A3 1.92315 0.00000 0.00000 0.00002 0.00002 1.92317 A4 1.90286 0.00000 0.00000 0.00006 0.00006 1.90292 A5 1.86614 0.00000 0.00000 -0.00011 -0.00011 1.86603 A6 1.88449 -0.00000 0.00000 0.00006 0.00006 1.88455 A7 2.14568 0.00001 0.00000 0.00017 0.00017 2.14585 A8 2.00782 -0.00000 0.00000 -0.00002 -0.00002 2.00779 A9 1.87631 -0.00000 0.00000 -0.00006 -0.00006 1.87625 A10 2.06054 -0.00000 0.00000 0.00004 0.00004 2.06058 A11 1.68301 -0.00000 0.00000 -0.00013 -0.00013 1.68287 A12 1.48483 -0.00000 0.00000 -0.00031 -0.00031 1.48452 A13 2.15616 -0.00001 0.00000 -0.00004 -0.00004 2.15611 A14 2.05508 0.00001 0.00000 0.00005 0.00005 2.05512 A15 2.05512 -0.00000 0.00000 0.00003 0.00003 2.05515 A16 2.14721 0.00000 0.00000 0.00001 0.00001 2.14722 A17 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A18 2.04878 -0.00000 0.00000 -0.00001 -0.00001 2.04876 A19 2.07333 0.00001 0.00000 -0.00012 -0.00012 2.07321 A20 2.11855 -0.00001 0.00000 -0.00033 -0.00033 2.11822 A21 1.73617 -0.00000 0.00000 0.00015 0.00015 1.73632 A22 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A23 1.57511 -0.00000 0.00000 0.00028 0.00028 1.57539 A24 1.81772 0.00001 0.00000 0.00053 0.00053 1.81825 A25 1.89616 0.00000 0.00000 0.00003 0.00003 1.89619 A26 1.90445 0.00001 0.00000 0.00031 0.00031 1.90476 A27 1.89987 -0.00001 0.00000 -0.00025 -0.00025 1.89962 A28 1.94886 0.00000 0.00000 0.00009 0.00009 1.94894 A29 1.93728 -0.00000 0.00000 -0.00009 -0.00009 1.93719 A30 1.87649 -0.00000 0.00000 -0.00009 -0.00009 1.87640 A31 1.88130 0.00000 0.00000 0.00004 0.00004 1.88133 A32 2.32686 -0.00002 0.00000 -0.00053 -0.00053 2.32633 A33 1.94044 -0.00001 0.00000 -0.00001 -0.00001 1.94043 A34 1.71188 -0.00001 0.00000 0.00019 0.00019 1.71207 A35 1.55918 0.00001 0.00000 0.00045 0.00045 1.55963 A36 1.86050 0.00001 0.00000 -0.00012 -0.00012 1.86038 A37 2.20062 -0.00000 0.00000 -0.00010 -0.00010 2.20052 A38 2.08673 -0.00000 0.00000 -0.00014 -0.00014 2.08659 A39 1.88919 0.00001 0.00000 0.00004 0.00004 1.88924 A40 1.67230 0.00000 0.00000 0.00004 0.00004 1.67234 A41 1.58326 -0.00001 0.00000 -0.00048 -0.00048 1.58278 A42 1.87960 -0.00000 0.00000 0.00008 0.00008 1.87968 A43 2.20557 0.00000 0.00000 0.00007 0.00007 2.20565 A44 2.09426 0.00000 0.00000 0.00006 0.00006 2.09432 A45 2.28638 0.00001 0.00000 0.00004 0.00004 2.28642 A46 1.88337 0.00001 0.00000 0.00003 0.00003 1.88340 A47 2.11331 -0.00001 0.00000 -0.00007 -0.00007 2.11324 A48 1.89597 -0.00001 0.00000 -0.00006 -0.00006 1.89591 A49 1.89050 -0.00000 0.00000 0.00004 0.00004 1.89054 A50 2.27411 0.00000 0.00000 -0.00004 -0.00004 2.27407 A51 2.11832 -0.00000 0.00000 0.00000 0.00000 2.11832 A52 1.68064 0.00000 0.00000 -0.00027 -0.00027 1.68038 D1 -2.52440 0.00001 0.00000 0.00165 0.00165 -2.52275 D2 1.01659 0.00000 0.00000 0.00114 0.00114 1.01773 D3 -0.60218 0.00001 0.00000 0.00153 0.00153 -0.60066 D4 -0.39826 0.00001 0.00000 0.00171 0.00171 -0.39656 D5 -3.14046 0.00000 0.00000 0.00119 0.00119 -3.13927 D6 1.52395 0.00001 0.00000 0.00158 0.00158 1.52554 D7 1.69608 0.00001 0.00000 0.00182 0.00182 1.69791 D8 -1.04611 0.00001 0.00000 0.00131 0.00131 -1.04480 D9 -2.66489 0.00001 0.00000 0.00170 0.00170 -2.66319 D10 3.05083 -0.00000 0.00000 -0.00028 -0.00028 3.05055 D11 0.11011 -0.00000 0.00000 -0.00048 -0.00048 0.10963 D12 -0.50146 0.00000 0.00000 0.00024 0.00024 -0.50122 D13 2.84100 -0.00000 0.00000 0.00004 0.00004 2.84104 D14 1.03148 -0.00000 0.00000 -0.00018 -0.00018 1.03130 D15 -1.90924 -0.00000 0.00000 -0.00038 -0.00038 -1.90962 D16 3.13214 -0.00000 0.00000 0.00054 0.00054 3.13267 D17 1.19818 0.00000 0.00000 0.00043 0.00043 1.19861 D18 -0.90058 -0.00000 0.00000 0.00042 0.00042 -0.90016 D19 -0.92509 0.00001 0.00000 0.00064 0.00064 -0.92445 D20 -2.85905 0.00001 0.00000 0.00053 0.00053 -2.85852 D21 1.32537 0.00001 0.00000 0.00053 0.00053 1.32590 D22 1.12981 0.00000 0.00000 0.00066 0.00066 1.13047 D23 -0.80414 0.00000 0.00000 0.00055 0.00055 -0.80359 D24 -2.90290 0.00000 0.00000 0.00054 0.00054 -2.90236 D25 0.00640 -0.00001 0.00000 -0.00034 -0.00034 0.00606 D26 -2.90448 -0.00001 0.00000 -0.00036 -0.00036 -2.90485 D27 2.94712 -0.00001 0.00000 -0.00014 -0.00014 2.94698 D28 0.03623 -0.00001 0.00000 -0.00017 -0.00017 0.03607 D29 0.60516 -0.00000 0.00000 0.00017 0.00017 0.60533 D30 -3.03620 -0.00001 0.00000 -0.00084 -0.00084 -3.03704 D31 -1.06250 -0.00000 0.00000 -0.00021 -0.00021 -1.06272 D32 -2.76513 -0.00000 0.00000 0.00020 0.00020 -2.76493 D33 -0.12330 -0.00001 0.00000 -0.00081 -0.00081 -0.12412 D34 1.85039 -0.00000 0.00000 -0.00018 -0.00018 1.85020 D35 0.64730 -0.00001 0.00000 0.00012 0.00012 0.64741 D36 2.77578 0.00000 0.00000 0.00043 0.00043 2.77621 D37 -1.46429 -0.00000 0.00000 0.00036 0.00036 -1.46394 D38 -2.97174 -0.00002 0.00000 -0.00088 -0.00088 -2.97262 D39 -0.84325 -0.00001 0.00000 -0.00056 -0.00056 -0.84382 D40 1.19986 -0.00001 0.00000 -0.00064 -0.00064 1.19922 D41 -1.28388 -0.00001 0.00000 -0.00030 -0.00030 -1.28419 D42 0.84460 0.00000 0.00000 0.00001 0.00001 0.84461 D43 2.88771 -0.00000 0.00000 -0.00006 -0.00006 2.88765 D44 0.82837 0.00001 0.00000 0.00071 0.00071 0.82909 D45 2.77222 0.00001 0.00000 0.00067 0.00067 2.77290 D46 -1.42039 0.00001 0.00000 0.00061 0.00061 -1.41978 D47 -1.25340 0.00000 0.00000 0.00077 0.00077 -1.25264 D48 0.69045 0.00000 0.00000 0.00072 0.00072 0.69117 D49 2.78102 0.00000 0.00000 0.00066 0.00066 2.78168 D50 3.02598 0.00000 0.00000 0.00062 0.00062 3.02660 D51 -1.31336 -0.00000 0.00000 0.00058 0.00058 -1.31278 D52 0.77721 -0.00000 0.00000 0.00052 0.00052 0.77773 D53 3.07149 -0.00000 0.00000 -0.00126 -0.00126 3.07023 D54 0.97029 -0.00002 0.00000 -0.00172 -0.00172 0.96857 D55 -1.12330 -0.00001 0.00000 -0.00160 -0.00160 -1.12490 D56 -0.30509 0.00001 0.00000 -0.00074 -0.00074 -0.30583 D57 1.79124 0.00002 0.00000 -0.00044 -0.00044 1.79080 D58 -2.36296 0.00002 0.00000 -0.00056 -0.00056 -2.36352 D59 -0.06297 -0.00000 0.00000 0.00192 0.00192 -0.06105 D60 0.06055 -0.00002 0.00000 -0.00081 -0.00081 0.05974 D61 1.85022 -0.00001 0.00000 -0.00071 -0.00071 1.84951 D62 -1.77228 -0.00001 0.00000 -0.00023 -0.00023 -1.77251 D63 -1.78660 -0.00000 0.00000 -0.00096 -0.00096 -1.78757 D64 0.00307 -0.00000 0.00000 -0.00087 -0.00087 0.00220 D65 2.66376 0.00000 0.00000 -0.00039 -0.00039 2.66336 D66 1.90161 -0.00001 0.00000 -0.00026 -0.00026 1.90135 D67 -2.59191 -0.00000 0.00000 -0.00016 -0.00016 -2.59207 D68 0.06878 -0.00000 0.00000 0.00031 0.00031 0.06909 D69 -1.91236 0.00001 0.00000 0.00079 0.00079 -1.91156 D70 1.20469 0.00001 0.00000 0.00090 0.00090 1.20559 D71 0.09532 0.00000 0.00000 0.00082 0.00082 0.09614 D72 -3.07083 0.00000 0.00000 0.00093 0.00093 -3.06990 D73 2.73292 0.00000 0.00000 0.00019 0.00019 2.73310 D74 -0.43323 0.00000 0.00000 0.00029 0.00029 -0.43293 D75 -1.28162 0.00001 0.00000 0.00070 0.00070 -1.28092 D76 1.84254 0.00001 0.00000 0.00072 0.00072 1.84327 D77 3.05953 -0.00000 0.00000 0.00062 0.00062 3.06014 D78 -0.09950 0.00000 0.00000 0.00064 0.00064 -0.09886 D79 0.36250 -0.00000 0.00000 0.00017 0.00017 0.36267 D80 -2.79653 -0.00000 0.00000 0.00020 0.00020 -2.79633 D81 0.16070 0.00000 0.00000 -0.00012 -0.00012 0.16058 D82 -2.99626 0.00000 0.00000 -0.00010 -0.00010 -2.99635 D83 -0.15925 0.00000 0.00000 -0.00042 -0.00042 -0.15967 D84 3.00427 -0.00000 0.00000 -0.00051 -0.00051 3.00376 D85 -0.62316 -0.00002 0.00000 -0.00133 -0.00133 -0.62450 D86 2.49113 -0.00002 0.00000 -0.00121 -0.00121 2.48992 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003877 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-2.119180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019257 -0.010819 -0.001065 2 6 0 0.009834 -0.036379 1.499832 3 6 0 1.192479 -0.050139 2.234061 4 6 0 1.236565 0.032045 3.628876 5 6 0 0.092129 0.129159 4.421659 6 1 0 -0.807973 -0.394816 4.108427 7 6 0 0.184881 0.349177 5.907289 8 8 0 1.274028 1.229555 6.170280 9 1 0 1.282412 1.414258 7.121317 10 1 0 -0.765969 0.761024 6.270165 11 1 0 0.335636 -0.626177 6.403650 12 1 0 2.192577 0.238861 4.103335 13 1 0 2.129184 0.063635 1.689280 14 1 0 -0.889256 -0.426085 1.970933 15 1 0 -0.859642 0.590034 -0.365239 16 1 0 0.911868 0.388394 -0.417045 17 1 0 -0.158455 -1.027389 -0.395144 18 6 0 -0.725160 2.016575 3.648011 19 6 0 -0.734914 2.027404 2.246627 20 6 0 -2.129349 1.850824 1.807270 21 8 0 -2.619820 1.871417 0.707811 22 8 0 -2.913657 1.606518 2.946726 23 6 0 -2.133034 1.827576 4.080378 24 8 0 -2.614734 1.821034 5.184519 25 1 0 -0.026023 2.529971 1.604896 26 1 0 -0.040049 2.560052 4.284436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501396 0.000000 3 C 2.542762 1.392096 0.000000 4 C 3.841276 2.458125 1.397930 0.000000 5 C 4.426341 2.927670 2.455301 1.395590 0.000000 6 H 4.202077 2.757182 2.762944 2.142968 1.087588 7 C 5.922830 4.427750 3.829792 2.529382 1.504694 8 O 6.426245 5.001386 4.139818 2.809656 2.380217 9 H 7.379263 5.943476 5.102727 3.756296 3.218137 10 H 6.362520 4.898347 4.558908 3.393812 2.133673 11 H 6.443989 4.949894 4.295518 2.990702 2.134974 12 H 4.669117 3.408571 2.139604 1.087127 2.127263 13 H 2.734705 2.130150 1.089563 2.135369 3.408781 14 H 2.195022 1.087277 2.131711 2.734552 2.697679 15 H 1.095396 2.151016 3.373037 4.545150 4.902312 16 H 1.095173 2.160674 2.701743 4.074542 4.914493 17 H 1.099131 2.145077 3.113319 4.388761 4.960039 18 C 4.233720 3.060966 3.154029 2.790536 2.197460 19 C 3.117473 2.317661 2.833935 3.127107 3.003016 20 C 3.344888 2.869174 3.851019 4.237403 3.838506 21 O 3.287590 3.343959 4.533811 5.175675 4.917601 22 O 4.436531 3.652316 4.484724 4.490950 3.659613 23 C 4.950346 3.837373 4.241903 3.844735 2.820008 24 O 6.081322 4.890324 5.167336 4.522501 3.281997 25 H 3.005789 2.568750 2.921911 3.454021 3.702974 26 H 4.997533 3.807619 3.540658 2.906944 2.438348 6 7 8 9 10 6 H 0.000000 7 C 2.185220 0.000000 8 O 3.350306 1.424946 0.000000 9 H 4.089005 1.952649 0.968843 0.000000 10 H 2.451702 1.097914 2.095492 2.312367 0.000000 11 H 2.574766 1.104725 2.092554 2.361102 1.776423 12 H 3.066737 2.701345 2.469306 3.364250 3.704161 13 H 3.832668 4.653326 4.708506 5.661116 5.463769 14 H 2.139267 4.153276 5.005543 5.884681 4.461819 15 H 4.581078 6.363461 6.904675 7.830470 6.638268 16 H 4.904199 6.366101 6.650682 7.616863 6.904548 17 H 4.593928 6.460145 7.088766 8.033363 6.927759 18 C 2.456347 2.951732 3.313305 4.056721 2.907536 19 C 3.055943 4.130729 4.479673 5.311136 4.218240 20 C 3.476241 4.941737 5.568196 6.330071 4.792067 21 O 4.470211 6.100667 6.738888 7.521268 5.967372 22 O 3.128704 4.466181 5.298123 5.922092 4.046316 23 C 2.587585 3.300909 4.041460 4.591669 2.793129 24 O 3.054890 3.244473 4.055126 4.370858 2.391690 25 H 3.928548 4.828139 4.921783 5.778211 5.043950 26 H 3.058092 2.751765 2.655829 3.333113 2.776073 11 12 13 14 15 11 H 0.000000 12 H 3.080255 0.000000 13 H 5.090967 2.421236 0.000000 14 H 4.603193 3.806178 3.070853 0.000000 15 H 6.980381 5.422870 3.664863 2.547758 0.000000 16 H 6.919775 4.700682 2.454370 3.099978 1.783701 17 H 6.828521 5.231353 3.281532 2.548324 1.763126 18 C 3.962697 3.446850 3.974655 2.967509 4.261371 19 C 5.046624 3.900828 3.517113 2.473750 2.983862 20 C 5.773941 5.152610 4.619856 2.597870 2.814523 21 O 6.885876 6.111791 5.175364 3.141472 2.427263 22 O 5.243392 5.411271 5.421430 3.030156 4.027571 23 C 4.184834 4.608195 5.195704 3.328022 4.787123 24 O 4.022413 5.175179 6.148976 4.284152 5.949414 25 H 5.755007 4.051366 3.276408 3.101197 2.887855 26 H 3.845031 3.225732 4.203868 3.871752 5.115875 16 17 18 19 20 16 H 0.000000 17 H 1.774968 0.000000 18 C 4.674989 5.092541 0.000000 19 C 3.534599 4.079585 1.401461 0.000000 20 C 4.041692 4.125428 2.321109 1.472638 0.000000 21 O 3.992177 3.959533 3.500798 2.438269 1.204075 22 O 5.237692 5.069191 2.334409 2.326844 1.404701 23 C 5.618673 5.663928 1.484847 2.314588 2.273230 24 O 6.772511 6.729002 2.443273 3.493927 3.412082 25 H 3.090993 4.083198 2.219615 1.080240 2.219499 26 H 5.265565 5.897645 1.081564 2.217931 3.317308 21 22 23 24 25 21 O 0.000000 22 O 2.273599 0.000000 23 C 3.407798 1.394060 0.000000 24 O 4.476995 2.267838 1.204660 0.000000 25 H 2.822452 3.315374 3.325788 4.474117 0.000000 26 H 4.463372 3.310033 2.226825 2.825828 2.679746 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.757167 2.028998 -0.258769 2 6 0 -1.332857 1.591863 -0.444362 3 6 0 -0.246369 2.349991 -0.016909 4 6 0 1.078436 1.909441 -0.087724 5 6 0 1.439244 0.663678 -0.603052 6 1 0 0.866430 0.253886 -1.431788 7 6 0 2.859922 0.171882 -0.540465 8 8 0 3.433250 0.591553 0.694704 9 1 0 4.323830 0.214260 0.751052 10 1 0 2.866976 -0.921499 -0.639872 11 1 0 3.419306 0.587195 -1.397799 12 1 0 1.835277 2.460064 0.465313 13 1 0 -0.451895 3.248369 0.564317 14 1 0 -1.172395 0.874269 -1.245288 15 1 0 -3.406063 1.170086 -0.056050 16 1 0 -2.855439 2.751501 0.558382 17 1 0 -3.131324 2.502744 -1.177278 18 6 0 0.357485 -0.635832 0.800480 19 6 0 -0.966028 -0.207240 0.969929 20 6 0 -1.837317 -1.147261 0.244754 21 8 0 -3.037221 -1.217951 0.173826 22 8 0 -1.015338 -2.046612 -0.454319 23 6 0 0.303217 -1.856073 -0.043818 24 8 0 1.182707 -2.601534 -0.393089 25 1 0 -1.355437 0.354346 1.806530 26 1 0 1.162142 -0.515562 1.513112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9117817 0.6180911 0.4032070 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.8024809191 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000012 -0.000015 -0.000173 Ang= 0.02 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) = -689.100652412 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0091 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 -0.000001242 0.000001855 0.000005145 2 6 0.000011851 0.000003398 -0.000012375 3 6 -0.000012712 -0.000001023 -0.000007284 4 6 0.000016646 0.000011251 0.000006371 5 6 -0.000030007 0.000011505 -0.000013201 6 1 0.000002459 -0.000006312 0.000001368 7 6 0.000003896 -0.000022258 -0.000003180 8 8 0.000004738 -0.000022498 0.000007280 9 1 -0.000011637 0.000010447 -0.000003767 10 1 0.000027590 0.000036955 0.000022279 11 1 -0.000016222 -0.000010191 -0.000008762 12 1 -0.000001857 -0.000000146 0.000000974 13 1 0.000000496 0.000001618 0.000001048 14 1 0.000006850 -0.000011788 -0.000001036 15 1 0.000001296 0.000003360 0.000000863 16 1 0.000002560 -0.000005142 0.000000520 17 1 -0.000004169 0.000000250 -0.000001480 18 6 0.000015954 0.000025496 -0.000000352 19 6 -0.000017122 -0.000009938 0.000005705 20 6 0.000024859 0.000001517 -0.000011671 21 8 -0.000004678 0.000002163 -0.000007969 22 8 0.000010995 -0.000009396 0.000018011 23 6 -0.000012602 -0.000021486 0.000007664 24 8 -0.000013546 0.000004601 -0.000002777 25 1 -0.000005584 0.000000964 -0.000000905 26 1 0.000001188 0.000004799 -0.000002468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036955 RMS 0.000011661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016963 RMS 0.000005539 Search for a saddle point. Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00840 0.00213 0.00345 0.00584 0.01286 Eigenvalues --- 0.01396 0.01567 0.01712 0.02148 0.02188 Eigenvalues --- 0.02336 0.02447 0.03133 0.03254 0.03461 Eigenvalues --- 0.03645 0.04028 0.04153 0.04617 0.05050 Eigenvalues --- 0.05584 0.05645 0.05741 0.05797 0.06282 Eigenvalues --- 0.06743 0.07323 0.07675 0.07899 0.08661 Eigenvalues --- 0.09643 0.10485 0.13642 0.13926 0.14432 Eigenvalues --- 0.15679 0.15803 0.15911 0.15998 0.16004 Eigenvalues --- 0.16018 0.16343 0.18153 0.19493 0.20344 Eigenvalues --- 0.22443 0.24919 0.29920 0.31651 0.32403 Eigenvalues --- 0.32727 0.33127 0.33379 0.33864 0.34155 Eigenvalues --- 0.34426 0.34774 0.34845 0.34944 0.35139 Eigenvalues --- 0.35852 0.35867 0.36075 0.41832 0.42448 Eigenvalues --- 0.42571 0.43388 0.45209 0.46172 0.48588 Eigenvalues --- 0.99195 1.03457 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D29 1 -0.54107 -0.26714 0.19940 -0.18981 0.18806 D66 D74 D73 D32 D68 1 0.18730 -0.18624 -0.17111 0.16773 0.14347 RFO step: Lambda0=4.736514174D-09 Lambda=-3.71592594D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106780 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83723 -0.00001 0.00000 0.00003 0.00003 2.83725 R2 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R3 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R4 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07705 R5 2.63068 -0.00001 0.00000 -0.00002 -0.00002 2.63066 R6 2.05466 -0.00000 0.00000 0.00000 0.00000 2.05466 R7 4.37974 0.00000 0.00000 -0.00039 -0.00039 4.37935 R8 2.64170 0.00001 0.00000 0.00004 0.00004 2.64174 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.63728 0.00001 0.00000 -0.00003 -0.00003 2.63725 R11 2.05437 -0.00000 0.00000 -0.00002 -0.00002 2.05435 R12 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05524 R13 2.84346 0.00001 0.00000 0.00002 0.00002 2.84348 R14 4.15260 -0.00000 0.00000 0.00092 0.00092 4.15352 R15 2.69276 -0.00001 0.00000 -0.00006 -0.00006 2.69270 R16 2.07476 0.00000 0.00000 -0.00000 -0.00000 2.07476 R17 2.08763 0.00000 0.00000 0.00003 0.00003 2.08765 R18 1.83085 -0.00000 0.00000 -0.00001 -0.00001 1.83084 R19 4.51964 0.00001 0.00000 0.00092 0.00092 4.52056 R20 2.64838 0.00000 0.00000 -0.00001 -0.00001 2.64837 R21 2.80595 0.00001 0.00000 -0.00007 -0.00007 2.80589 R22 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R23 2.78288 -0.00001 0.00000 0.00006 0.00006 2.78294 R24 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R25 2.27537 0.00001 0.00000 0.00000 0.00000 2.27538 R26 2.65450 0.00002 0.00000 -0.00007 -0.00007 2.65443 R27 2.63439 -0.00001 0.00000 0.00007 0.00007 2.63446 R28 2.27648 0.00000 0.00000 -0.00001 -0.00001 2.27647 A1 1.93537 -0.00000 0.00000 -0.00002 -0.00002 1.93535 A2 1.94920 -0.00000 0.00000 0.00001 0.00001 1.94921 A3 1.92317 0.00000 0.00000 0.00001 0.00001 1.92318 A4 1.90292 0.00000 0.00000 0.00005 0.00005 1.90297 A5 1.86603 -0.00000 0.00000 -0.00005 -0.00005 1.86598 A6 1.88455 -0.00000 0.00000 0.00001 0.00001 1.88456 A7 2.14585 0.00001 0.00000 0.00003 0.00003 2.14588 A8 2.00779 -0.00000 0.00000 -0.00006 -0.00006 2.00774 A9 1.87625 -0.00000 0.00000 -0.00020 -0.00020 1.87605 A10 2.06058 -0.00000 0.00000 -0.00003 -0.00003 2.06055 A11 1.68287 -0.00000 0.00000 0.00017 0.00017 1.68305 A12 1.48452 0.00000 0.00000 0.00016 0.00016 1.48468 A13 2.15611 0.00000 0.00000 0.00003 0.00003 2.15614 A14 2.05512 0.00000 0.00000 0.00000 0.00000 2.05513 A15 2.05515 -0.00000 0.00000 -0.00003 -0.00003 2.05511 A16 2.14722 0.00000 0.00000 0.00006 0.00005 2.14727 A17 2.06505 0.00000 0.00000 0.00003 0.00003 2.06508 A18 2.04876 -0.00000 0.00000 -0.00005 -0.00005 2.04871 A19 2.07321 0.00001 0.00000 0.00005 0.00005 2.07326 A20 2.11822 -0.00001 0.00000 -0.00012 -0.00012 2.11810 A21 1.73632 -0.00000 0.00000 -0.00026 -0.00026 1.73606 A22 1.98867 -0.00000 0.00000 0.00004 0.00004 1.98871 A23 1.57539 -0.00000 0.00000 -0.00028 -0.00028 1.57511 A24 1.81825 0.00001 0.00000 0.00062 0.00062 1.81887 A25 1.89619 -0.00000 0.00000 0.00007 0.00007 1.89626 A26 1.90476 0.00001 0.00000 0.00031 0.00031 1.90507 A27 1.89962 -0.00000 0.00000 -0.00016 -0.00016 1.89946 A28 1.94894 -0.00001 0.00000 -0.00020 -0.00020 1.94874 A29 1.93719 0.00001 0.00000 0.00011 0.00011 1.93730 A30 1.87640 -0.00000 0.00000 -0.00012 -0.00012 1.87628 A31 1.88133 -0.00000 0.00000 -0.00003 -0.00003 1.88130 A32 2.32633 -0.00001 0.00000 0.00011 0.00011 2.32644 A33 1.94043 -0.00001 0.00000 -0.00032 -0.00032 1.94011 A34 1.71207 -0.00001 0.00000 -0.00026 -0.00026 1.71181 A35 1.55963 0.00001 0.00000 0.00022 0.00022 1.55985 A36 1.86038 0.00001 0.00000 0.00005 0.00005 1.86043 A37 2.20052 -0.00000 0.00000 0.00006 0.00006 2.20059 A38 2.08659 -0.00000 0.00000 0.00007 0.00007 2.08666 A39 1.88924 0.00001 0.00000 0.00037 0.00037 1.88961 A40 1.67234 -0.00000 0.00000 0.00019 0.00019 1.67253 A41 1.58278 -0.00000 0.00000 -0.00025 -0.00025 1.58253 A42 1.87968 0.00000 0.00000 -0.00003 -0.00003 1.87965 A43 2.20565 -0.00000 0.00000 -0.00004 -0.00004 2.20561 A44 2.09432 -0.00000 0.00000 -0.00006 -0.00006 2.09425 A45 2.28642 0.00000 0.00000 -0.00004 -0.00004 2.28638 A46 1.88340 -0.00001 0.00000 -0.00001 -0.00001 1.88339 A47 2.11324 0.00000 0.00000 0.00005 0.00005 2.11329 A48 1.89591 0.00001 0.00000 0.00003 0.00003 1.89594 A49 1.89054 -0.00001 0.00000 -0.00007 -0.00007 1.89048 A50 2.27407 0.00000 0.00000 0.00009 0.00009 2.27416 A51 2.11832 0.00001 0.00000 -0.00002 -0.00002 2.11830 A52 1.68038 -0.00000 0.00000 -0.00029 -0.00029 1.68009 D1 -2.52275 0.00000 0.00000 0.00054 0.00054 -2.52221 D2 1.01773 0.00000 0.00000 0.00069 0.00069 1.01842 D3 -0.60066 0.00000 0.00000 0.00062 0.00062 -0.60003 D4 -0.39656 0.00000 0.00000 0.00059 0.00059 -0.39597 D5 -3.13927 0.00000 0.00000 0.00074 0.00074 -3.13852 D6 1.52554 0.00000 0.00000 0.00067 0.00067 1.52621 D7 1.69791 0.00000 0.00000 0.00061 0.00061 1.69852 D8 -1.04480 0.00000 0.00000 0.00077 0.00077 -1.04404 D9 -2.66319 0.00000 0.00000 0.00070 0.00070 -2.66249 D10 3.05055 -0.00000 0.00000 -0.00010 -0.00010 3.05045 D11 0.10963 -0.00000 0.00000 -0.00010 -0.00010 0.10953 D12 -0.50122 -0.00000 0.00000 -0.00026 -0.00026 -0.50149 D13 2.84104 -0.00000 0.00000 -0.00026 -0.00026 2.84078 D14 1.03130 -0.00000 0.00000 0.00001 0.00001 1.03130 D15 -1.90962 -0.00000 0.00000 0.00001 0.00001 -1.90961 D16 3.13267 -0.00000 0.00000 0.00095 0.00095 3.13362 D17 1.19861 -0.00000 0.00000 0.00082 0.00082 1.19943 D18 -0.90016 -0.00000 0.00000 0.00091 0.00091 -0.89925 D19 -0.92445 0.00000 0.00000 0.00099 0.00099 -0.92346 D20 -2.85852 0.00000 0.00000 0.00086 0.00086 -2.85765 D21 1.32590 0.00000 0.00000 0.00095 0.00095 1.32685 D22 1.13047 0.00000 0.00000 0.00097 0.00097 1.13144 D23 -0.80359 -0.00000 0.00000 0.00084 0.00084 -0.80275 D24 -2.90236 0.00000 0.00000 0.00093 0.00093 -2.90143 D25 0.00606 -0.00001 0.00000 -0.00017 -0.00017 0.00590 D26 -2.90485 -0.00001 0.00000 -0.00034 -0.00034 -2.90518 D27 2.94698 -0.00000 0.00000 -0.00016 -0.00016 2.94681 D28 0.03607 -0.00000 0.00000 -0.00033 -0.00033 0.03573 D29 0.60533 -0.00000 0.00000 -0.00052 -0.00052 0.60482 D30 -3.03704 -0.00001 0.00000 -0.00058 -0.00058 -3.03762 D31 -1.06272 -0.00000 0.00000 -0.00005 -0.00005 -1.06277 D32 -2.76493 -0.00000 0.00000 -0.00034 -0.00034 -2.76527 D33 -0.12412 -0.00001 0.00000 -0.00040 -0.00040 -0.12452 D34 1.85020 -0.00000 0.00000 0.00013 0.00013 1.85033 D35 0.64741 -0.00000 0.00000 -0.00155 -0.00155 0.64587 D36 2.77621 -0.00001 0.00000 -0.00156 -0.00156 2.77465 D37 -1.46394 -0.00001 0.00000 -0.00162 -0.00162 -1.46556 D38 -2.97262 -0.00000 0.00000 -0.00160 -0.00160 -2.97422 D39 -0.84382 -0.00001 0.00000 -0.00162 -0.00162 -0.84543 D40 1.19922 -0.00001 0.00000 -0.00168 -0.00168 1.19754 D41 -1.28419 -0.00000 0.00000 -0.00161 -0.00161 -1.28580 D42 0.84461 -0.00000 0.00000 -0.00163 -0.00163 0.84298 D43 2.88765 -0.00001 0.00000 -0.00169 -0.00169 2.88596 D44 0.82909 0.00001 0.00000 0.00102 0.00102 0.83011 D45 2.77290 0.00001 0.00000 0.00085 0.00085 2.77375 D46 -1.41978 0.00000 0.00000 0.00094 0.00094 -1.41884 D47 -1.25264 0.00000 0.00000 0.00104 0.00104 -1.25159 D48 0.69117 0.00000 0.00000 0.00088 0.00088 0.69205 D49 2.78168 0.00000 0.00000 0.00096 0.00096 2.78264 D50 3.02660 0.00000 0.00000 0.00101 0.00101 3.02761 D51 -1.31278 0.00000 0.00000 0.00084 0.00084 -1.31194 D52 0.77773 0.00000 0.00000 0.00093 0.00093 0.77866 D53 3.07023 -0.00001 0.00000 -0.00143 -0.00143 3.06879 D54 0.96857 -0.00001 0.00000 -0.00174 -0.00174 0.96683 D55 -1.12490 -0.00001 0.00000 -0.00152 -0.00152 -1.12642 D56 -0.30583 0.00002 0.00000 0.00173 0.00173 -0.30410 D57 1.79080 0.00002 0.00000 0.00190 0.00190 1.79270 D58 -2.36352 0.00002 0.00000 0.00183 0.00183 -2.36170 D59 -0.06105 -0.00001 0.00000 -0.00033 -0.00033 -0.06137 D60 0.05974 -0.00001 0.00000 -0.00118 -0.00118 0.05856 D61 1.84951 -0.00001 0.00000 -0.00083 -0.00083 1.84868 D62 -1.77251 -0.00001 0.00000 -0.00114 -0.00114 -1.77365 D63 -1.78757 0.00000 0.00000 -0.00077 -0.00077 -1.78834 D64 0.00220 0.00000 0.00000 -0.00042 -0.00042 0.00178 D65 2.66336 0.00000 0.00000 -0.00073 -0.00073 2.66264 D66 1.90135 0.00000 0.00000 -0.00112 -0.00112 1.90022 D67 -2.59207 0.00000 0.00000 -0.00077 -0.00077 -2.59284 D68 0.06909 -0.00000 0.00000 -0.00108 -0.00108 0.06802 D69 -1.91156 0.00001 0.00000 0.00090 0.00090 -1.91066 D70 1.20559 0.00001 0.00000 0.00112 0.00112 1.20671 D71 0.09614 -0.00000 0.00000 0.00046 0.00046 0.09660 D72 -3.06990 0.00000 0.00000 0.00069 0.00069 -3.06921 D73 2.73310 0.00000 0.00000 0.00079 0.00079 2.73389 D74 -0.43293 0.00000 0.00000 0.00101 0.00101 -0.43193 D75 -1.28092 0.00000 0.00000 0.00087 0.00087 -1.28005 D76 1.84327 0.00001 0.00000 0.00070 0.00070 1.84397 D77 3.06014 -0.00000 0.00000 0.00040 0.00040 3.06055 D78 -0.09886 -0.00000 0.00000 0.00024 0.00024 -0.09862 D79 0.36267 -0.00000 0.00000 0.00068 0.00068 0.36334 D80 -2.79633 -0.00000 0.00000 0.00051 0.00051 -2.79582 D81 0.16058 0.00000 0.00000 0.00006 0.00006 0.16064 D82 -2.99635 0.00000 0.00000 -0.00008 -0.00008 -2.99644 D83 -0.15967 -0.00000 0.00000 -0.00032 -0.00032 -0.15999 D84 3.00376 -0.00000 0.00000 -0.00052 -0.00052 3.00323 D85 -0.62450 -0.00001 0.00000 -0.00143 -0.00143 -0.62592 D86 2.48992 -0.00001 0.00000 -0.00118 -0.00118 2.48874 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004936 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-1.834267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018676 -0.010589 -0.001196 2 6 0 0.010173 -0.036266 1.499717 3 6 0 1.192669 -0.049669 2.234176 4 6 0 1.236497 0.032527 3.629020 5 6 0 0.091965 0.129490 4.421653 6 1 0 -0.808197 -0.394185 4.108106 7 6 0 0.184707 0.348790 5.907402 8 8 0 1.275273 1.227147 6.171110 9 1 0 1.282856 1.412460 7.122028 10 1 0 -0.765392 0.762179 6.270495 11 1 0 0.333550 -0.627115 6.403288 12 1 0 2.192405 0.239312 4.103681 13 1 0 2.129450 0.064390 1.689585 14 1 0 -0.888825 -0.426482 1.970575 15 1 0 -0.858900 0.590449 -0.365436 16 1 0 0.912605 0.388437 -0.417007 17 1 0 -0.158072 -1.027088 -0.395380 18 6 0 -0.725163 2.017315 3.647445 19 6 0 -0.735600 2.027076 2.246061 20 6 0 -2.130221 1.849599 1.807548 21 8 0 -2.621169 1.868805 0.708273 22 8 0 -2.913859 1.606169 2.947609 23 6 0 -2.132775 1.828684 4.080702 24 8 0 -2.614074 1.823606 5.185019 25 1 0 -0.027354 2.529669 1.603640 26 1 0 -0.039572 2.560996 4.283170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501410 0.000000 3 C 2.542789 1.392087 0.000000 4 C 3.841326 2.458157 1.397950 0.000000 5 C 4.426451 2.927777 2.455341 1.395573 0.000000 6 H 4.202006 2.757087 2.762927 2.142984 1.087584 7 C 5.923011 4.427914 3.829797 2.529291 1.504707 8 O 6.426792 5.001860 4.139629 2.809064 2.380266 9 H 7.379660 5.943813 5.102651 3.755991 3.218114 10 H 6.363086 4.898912 4.559053 3.393721 2.133910 11 H 6.443725 4.949615 4.295698 2.991155 2.134875 12 H 4.669191 3.408622 2.139633 1.087117 2.127208 13 H 2.734741 2.130145 1.089564 2.135366 3.408780 14 H 2.194997 1.087278 2.131687 2.734616 2.697933 15 H 1.095397 2.151012 3.372932 4.545068 4.902331 16 H 1.095173 2.160691 2.701694 4.074545 4.914585 17 H 1.099128 2.145093 3.113586 4.389010 4.960242 18 C 4.233686 3.061152 3.154018 2.790668 2.197948 19 C 3.117086 2.317453 2.833943 3.127294 3.003148 20 C 3.345218 2.869240 3.851082 4.237252 3.838025 21 O 3.287619 3.343597 4.533683 5.175351 4.916859 22 O 4.437504 3.652937 4.484903 4.490670 3.659011 23 C 4.951185 3.838197 4.242221 3.844761 2.820102 24 O 6.082532 4.891549 5.167971 4.522830 3.282591 25 H 3.004744 2.568313 2.922159 3.454736 3.703552 26 H 4.996927 3.807343 3.540108 2.906788 2.438996 6 7 8 9 10 6 H 0.000000 7 C 2.185254 0.000000 8 O 3.350455 1.424917 0.000000 9 H 4.089033 1.952599 0.968836 0.000000 10 H 2.452536 1.097914 2.095325 2.311557 0.000000 11 H 2.574044 1.104738 2.092615 2.361701 1.776357 12 H 3.066749 2.701157 2.468038 3.363625 3.703652 13 H 3.832663 4.653267 4.708045 5.660870 5.463676 14 H 2.139295 4.153568 5.006226 5.885183 4.462898 15 H 4.580901 6.363647 6.905542 7.831024 6.638811 16 H 4.904111 6.366283 6.651184 7.617268 6.904929 17 H 4.593976 6.460310 7.089065 8.033623 6.928507 18 C 2.456508 2.952837 3.315870 4.058413 2.908156 19 C 3.055321 4.131469 4.482132 5.312907 4.218640 20 C 3.474893 4.941672 5.570055 6.331184 4.791987 21 O 4.468429 6.100354 6.740665 7.522361 5.967146 22 O 3.127616 4.465701 5.299381 5.922475 4.045960 23 C 2.587741 3.301157 4.043073 4.592324 2.793270 24 O 3.056064 3.245010 4.056496 4.371168 2.392177 25 H 3.928230 4.829449 4.924955 5.780780 5.044626 26 H 3.058517 2.753596 2.659377 3.335726 2.777052 11 12 13 14 15 11 H 0.000000 12 H 3.081272 0.000000 13 H 5.091408 2.421243 0.000000 14 H 4.602543 3.806232 3.070814 0.000000 15 H 6.979973 5.422800 3.664708 2.547939 0.000000 16 H 6.919761 4.700718 2.454272 3.099966 1.783731 17 H 6.828145 5.231640 3.281945 2.548033 1.763089 18 C 3.963402 3.446977 3.974412 2.968303 4.261108 19 C 5.046816 3.901291 3.517146 2.473726 2.983121 20 C 5.772791 5.152703 4.620140 2.597728 2.814884 21 O 6.884270 6.111835 5.175642 3.140504 2.427475 22 O 5.241654 5.410982 5.421685 3.031011 4.028748 23 C 4.184269 4.608016 5.195838 3.329538 4.787914 24 O 4.022275 5.175087 6.149303 4.286261 5.950534 25 H 5.756054 4.052563 3.276704 3.100904 2.886053 26 H 3.846839 3.225547 4.202902 3.872255 5.115065 16 17 18 19 20 16 H 0.000000 17 H 1.774972 0.000000 18 C 4.674965 5.092584 0.000000 19 C 3.534636 4.079052 1.401457 0.000000 20 C 4.042577 4.125238 2.321107 1.472671 0.000000 21 O 3.993157 3.958673 3.500803 2.438280 1.204078 22 O 5.238830 5.069909 2.334352 2.326831 1.404666 23 C 5.619434 5.664821 1.484811 2.314599 2.273252 24 O 6.773468 6.730472 2.443285 3.493929 3.412052 25 H 3.090536 4.082118 2.219591 1.080239 2.219488 26 H 5.264819 5.897222 1.081560 2.217959 3.317470 21 22 23 24 25 21 O 0.000000 22 O 2.273603 0.000000 23 C 3.407846 1.394097 0.000000 24 O 4.476980 2.267852 1.204654 0.000000 25 H 2.822463 3.315270 3.325660 4.473916 0.000000 26 H 4.463593 3.310127 2.226831 2.825799 2.679741 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.757064 2.029719 -0.257906 2 6 0 -1.332887 1.592264 -0.443872 3 6 0 -0.246109 2.349926 -0.016357 4 6 0 1.078578 1.908996 -0.087426 5 6 0 1.439016 0.663210 -0.602910 6 1 0 0.865725 0.253363 -1.431283 7 6 0 2.859785 0.171539 -0.541136 8 8 0 3.434547 0.593072 0.692698 9 1 0 4.324686 0.214773 0.749151 10 1 0 2.867093 -0.921996 -0.638824 11 1 0 3.418048 0.585568 -1.399838 12 1 0 1.835705 2.459419 0.465399 13 1 0 -0.451272 3.248223 0.565124 14 1 0 -1.172780 0.875009 -1.245174 15 1 0 -3.406049 1.170957 -0.054830 16 1 0 -2.854936 2.752427 0.559113 17 1 0 -3.131450 2.503307 -1.176401 18 6 0 0.356792 -0.636002 0.801306 19 6 0 -0.966834 -0.207334 0.969649 20 6 0 -1.837547 -1.147295 0.243639 21 8 0 -3.037393 -1.217672 0.171396 22 8 0 -1.014999 -2.046799 -0.454497 23 6 0 0.303194 -1.856500 -0.042600 24 8 0 1.182793 -2.602465 -0.390494 25 1 0 -1.356942 0.353997 1.806094 26 1 0 1.161043 -0.515269 1.514310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9116785 0.6180422 0.4031083 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.7663441472 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000003 0.000021 Ang= 0.01 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) = -689.100652659 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0091 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 0.000000155 -0.000002976 0.000007178 2 6 0.000013605 -0.000012111 -0.000012494 3 6 -0.000019207 0.000004006 -0.000013234 4 6 -0.000000263 0.000007489 0.000008795 5 6 -0.000004621 -0.000011177 -0.000000462 6 1 -0.000000809 -0.000003788 0.000003735 7 6 -0.000001947 0.000001555 -0.000001447 8 8 0.000010570 -0.000016919 0.000005201 9 1 -0.000005540 0.000006867 -0.000001218 10 1 0.000003821 0.000024102 -0.000007906 11 1 -0.000008402 -0.000005639 -0.000006367 12 1 -0.000000085 0.000000091 -0.000000249 13 1 0.000000852 0.000001806 0.000000507 14 1 0.000004810 -0.000004996 0.000003050 15 1 -0.000000113 0.000001641 0.000000946 16 1 0.000001146 -0.000001215 0.000000324 17 1 -0.000001161 0.000000012 -0.000000775 18 6 0.000007184 0.000023744 -0.000015501 19 6 -0.000009409 0.000020225 0.000026780 20 6 0.000030140 -0.000017733 -0.000008189 21 8 -0.000006173 0.000012109 0.000000631 22 8 -0.000004096 -0.000006613 0.000015191 23 6 -0.000008606 -0.000009678 -0.000008199 24 8 -0.000002319 -0.000009220 0.000004391 25 1 0.000001552 -0.000004265 0.000000114 26 1 -0.000001084 0.000002682 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030140 RMS 0.000009481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017581 RMS 0.000004273 Search for a saddle point. Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00847 0.00140 0.00260 0.00567 0.01286 Eigenvalues --- 0.01391 0.01558 0.01687 0.02148 0.02188 Eigenvalues --- 0.02335 0.02449 0.03137 0.03255 0.03460 Eigenvalues --- 0.03645 0.04024 0.04155 0.04619 0.05050 Eigenvalues --- 0.05579 0.05644 0.05739 0.05797 0.06267 Eigenvalues --- 0.06735 0.07317 0.07674 0.07898 0.08647 Eigenvalues --- 0.09641 0.10479 0.13639 0.13920 0.14429 Eigenvalues --- 0.15678 0.15802 0.15907 0.15998 0.16004 Eigenvalues --- 0.16018 0.16344 0.18156 0.19495 0.20343 Eigenvalues --- 0.22430 0.24918 0.29912 0.31649 0.32390 Eigenvalues --- 0.32729 0.33127 0.33379 0.33863 0.34155 Eigenvalues --- 0.34426 0.34774 0.34845 0.34944 0.35139 Eigenvalues --- 0.35852 0.35867 0.36077 0.41820 0.42430 Eigenvalues --- 0.42570 0.43341 0.45215 0.46169 0.48587 Eigenvalues --- 0.99194 1.03456 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D66 1 -0.53620 -0.27324 0.20101 -0.19168 0.18850 D74 D29 D73 D32 D68 1 -0.18751 0.18623 -0.17181 0.16578 0.14145 RFO step: Lambda0=2.966546878D-10 Lambda=-1.69811071D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083637 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83725 -0.00001 0.00000 0.00002 0.00002 2.83727 R2 2.07000 0.00000 0.00000 -0.00002 -0.00002 2.06998 R3 2.06958 -0.00000 0.00000 0.00000 0.00000 2.06958 R4 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 R5 2.63066 -0.00002 0.00000 0.00000 0.00000 2.63066 R6 2.05466 -0.00000 0.00000 0.00001 0.00001 2.05467 R7 4.37935 0.00001 0.00000 -0.00079 -0.00079 4.37856 R8 2.64174 0.00001 0.00000 0.00000 0.00000 2.64174 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.63725 -0.00000 0.00000 -0.00003 -0.00003 2.63722 R11 2.05435 -0.00000 0.00000 -0.00002 -0.00002 2.05434 R12 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05523 R13 2.84348 -0.00001 0.00000 -0.00003 -0.00003 2.84345 R14 4.15352 0.00000 0.00000 0.00099 0.00099 4.15451 R15 2.69270 -0.00000 0.00000 -0.00003 -0.00003 2.69267 R16 2.07476 -0.00000 0.00000 0.00002 0.00002 2.07478 R17 2.08765 0.00000 0.00000 0.00001 0.00001 2.08767 R18 1.83084 -0.00000 0.00000 -0.00001 -0.00001 1.83083 R19 4.52056 -0.00001 0.00000 -0.00038 -0.00038 4.52018 R20 2.64837 -0.00002 0.00000 -0.00003 -0.00003 2.64834 R21 2.80589 0.00001 0.00000 -0.00008 -0.00008 2.80581 R22 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04384 R23 2.78294 -0.00001 0.00000 0.00008 0.00008 2.78302 R24 2.04136 -0.00000 0.00000 0.00001 0.00001 2.04136 R25 2.27538 0.00000 0.00000 -0.00000 -0.00000 2.27537 R26 2.65443 0.00001 0.00000 -0.00008 -0.00008 2.65436 R27 2.63446 -0.00001 0.00000 0.00006 0.00006 2.63452 R28 2.27647 0.00000 0.00000 0.00000 0.00000 2.27647 A1 1.93535 -0.00000 0.00000 -0.00000 -0.00000 1.93535 A2 1.94921 0.00000 0.00000 -0.00001 -0.00001 1.94919 A3 1.92318 0.00000 0.00000 -0.00000 -0.00000 1.92318 A4 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A5 1.86598 0.00000 0.00000 0.00005 0.00005 1.86602 A6 1.88456 -0.00000 0.00000 -0.00003 -0.00003 1.88453 A7 2.14588 0.00000 0.00000 -0.00005 -0.00005 2.14583 A8 2.00774 -0.00000 0.00000 -0.00001 -0.00001 2.00772 A9 1.87605 0.00000 0.00000 -0.00013 -0.00013 1.87592 A10 2.06055 -0.00000 0.00000 -0.00008 -0.00008 2.06047 A11 1.68305 -0.00001 0.00000 0.00017 0.00017 1.68322 A12 1.48468 0.00000 0.00000 0.00034 0.00034 1.48502 A13 2.15614 0.00000 0.00000 -0.00000 -0.00000 2.15614 A14 2.05513 -0.00000 0.00000 0.00000 0.00000 2.05513 A15 2.05511 -0.00000 0.00000 -0.00002 -0.00002 2.05509 A16 2.14727 -0.00000 0.00000 0.00002 0.00002 2.14730 A17 2.06508 0.00000 0.00000 0.00003 0.00003 2.06511 A18 2.04871 0.00000 0.00000 -0.00003 -0.00003 2.04868 A19 2.07326 0.00000 0.00000 0.00013 0.00013 2.07340 A20 2.11810 -0.00000 0.00000 -0.00001 -0.00001 2.11809 A21 1.73606 -0.00000 0.00000 -0.00022 -0.00022 1.73584 A22 1.98871 -0.00000 0.00000 0.00002 0.00002 1.98873 A23 1.57511 0.00000 0.00000 -0.00034 -0.00034 1.57477 A24 1.81887 -0.00000 0.00000 0.00025 0.00025 1.81913 A25 1.89626 0.00000 0.00000 0.00010 0.00010 1.89636 A26 1.90507 -0.00000 0.00000 0.00009 0.00009 1.90516 A27 1.89946 -0.00000 0.00000 -0.00015 -0.00015 1.89931 A28 1.94874 0.00000 0.00000 -0.00004 -0.00004 1.94870 A29 1.93730 -0.00000 0.00000 0.00006 0.00006 1.93735 A30 1.87628 -0.00000 0.00000 -0.00006 -0.00006 1.87622 A31 1.88130 0.00000 0.00000 0.00001 0.00001 1.88131 A32 2.32644 0.00001 0.00000 0.00049 0.00049 2.32693 A33 1.94011 -0.00000 0.00000 -0.00025 -0.00025 1.93986 A34 1.71181 -0.00001 0.00000 -0.00036 -0.00036 1.71144 A35 1.55985 0.00001 0.00000 0.00009 0.00009 1.55994 A36 1.86043 0.00000 0.00000 0.00007 0.00007 1.86050 A37 2.20059 -0.00000 0.00000 0.00007 0.00007 2.20065 A38 2.08666 0.00000 0.00000 0.00013 0.00013 2.08678 A39 1.88961 0.00001 0.00000 0.00027 0.00027 1.88988 A40 1.67253 -0.00001 0.00000 0.00003 0.00003 1.67256 A41 1.58253 -0.00000 0.00000 0.00010 0.00010 1.58263 A42 1.87965 0.00000 0.00000 -0.00008 -0.00008 1.87957 A43 2.20561 -0.00000 0.00000 -0.00007 -0.00007 2.20554 A44 2.09425 -0.00000 0.00000 -0.00004 -0.00004 2.09422 A45 2.28638 0.00000 0.00000 -0.00003 -0.00003 2.28635 A46 1.88339 0.00000 0.00000 0.00002 0.00002 1.88341 A47 2.11329 -0.00001 0.00000 0.00000 0.00000 2.11330 A48 1.89594 -0.00001 0.00000 -0.00002 -0.00002 1.89592 A49 1.89048 -0.00000 0.00000 -0.00003 -0.00003 1.89044 A50 2.27416 0.00000 0.00000 0.00009 0.00009 2.27425 A51 2.11830 -0.00000 0.00000 -0.00006 -0.00006 2.11825 A52 1.68009 -0.00000 0.00000 -0.00014 -0.00014 1.67995 D1 -2.52221 0.00000 0.00000 -0.00100 -0.00100 -2.52321 D2 1.01842 0.00000 0.00000 -0.00057 -0.00057 1.01785 D3 -0.60003 -0.00000 0.00000 -0.00090 -0.00090 -0.60094 D4 -0.39597 0.00000 0.00000 -0.00100 -0.00100 -0.39697 D5 -3.13852 0.00000 0.00000 -0.00058 -0.00058 -3.13910 D6 1.52621 -0.00000 0.00000 -0.00091 -0.00091 1.52530 D7 1.69852 0.00000 0.00000 -0.00105 -0.00105 1.69747 D8 -1.04404 0.00000 0.00000 -0.00063 -0.00063 -1.04466 D9 -2.66249 -0.00000 0.00000 -0.00096 -0.00096 -2.66345 D10 3.05045 0.00000 0.00000 0.00006 0.00006 3.05051 D11 0.10953 0.00000 0.00000 0.00018 0.00018 0.10971 D12 -0.50149 0.00000 0.00000 -0.00036 -0.00036 -0.50185 D13 2.84078 -0.00000 0.00000 -0.00024 -0.00024 2.84054 D14 1.03130 -0.00000 0.00000 0.00011 0.00011 1.03141 D15 -1.90961 -0.00000 0.00000 0.00023 0.00023 -1.90938 D16 3.13362 -0.00000 0.00000 0.00040 0.00040 3.13402 D17 1.19943 -0.00000 0.00000 0.00041 0.00041 1.19984 D18 -0.89925 -0.00000 0.00000 0.00044 0.00044 -0.89882 D19 -0.92346 -0.00000 0.00000 0.00038 0.00038 -0.92308 D20 -2.85765 -0.00000 0.00000 0.00039 0.00039 -2.85726 D21 1.32685 0.00000 0.00000 0.00042 0.00042 1.32727 D22 1.13144 -0.00000 0.00000 0.00032 0.00032 1.13176 D23 -0.80275 -0.00000 0.00000 0.00033 0.00033 -0.80242 D24 -2.90143 -0.00000 0.00000 0.00035 0.00035 -2.90108 D25 0.00590 -0.00000 0.00000 -0.00004 -0.00004 0.00586 D26 -2.90518 -0.00000 0.00000 -0.00012 -0.00012 -2.90530 D27 2.94681 -0.00000 0.00000 -0.00015 -0.00015 2.94666 D28 0.03573 -0.00000 0.00000 -0.00024 -0.00024 0.03550 D29 0.60482 -0.00000 0.00000 -0.00041 -0.00041 0.60441 D30 -3.03762 0.00000 0.00000 -0.00008 -0.00008 -3.03770 D31 -1.06277 -0.00000 0.00000 0.00007 0.00007 -1.06269 D32 -2.76527 -0.00000 0.00000 -0.00032 -0.00032 -2.76559 D33 -0.12452 -0.00000 0.00000 0.00001 0.00001 -0.12451 D34 1.85033 -0.00000 0.00000 0.00017 0.00017 1.85050 D35 0.64587 -0.00001 0.00000 -0.00200 -0.00200 0.64387 D36 2.77465 -0.00000 0.00000 -0.00193 -0.00193 2.77272 D37 -1.46556 -0.00001 0.00000 -0.00204 -0.00204 -1.46760 D38 -2.97422 -0.00001 0.00000 -0.00165 -0.00165 -2.97587 D39 -0.84543 -0.00000 0.00000 -0.00159 -0.00159 -0.84702 D40 1.19754 -0.00000 0.00000 -0.00170 -0.00170 1.19584 D41 -1.28580 -0.00000 0.00000 -0.00191 -0.00191 -1.28771 D42 0.84298 -0.00000 0.00000 -0.00185 -0.00185 0.84114 D43 2.88596 -0.00000 0.00000 -0.00195 -0.00195 2.88400 D44 0.83011 0.00000 0.00000 0.00041 0.00041 0.83052 D45 2.77375 -0.00000 0.00000 0.00025 0.00025 2.77400 D46 -1.41884 0.00000 0.00000 0.00037 0.00037 -1.41848 D47 -1.25159 -0.00000 0.00000 0.00036 0.00036 -1.25123 D48 0.69205 -0.00000 0.00000 0.00020 0.00020 0.69225 D49 2.78264 -0.00000 0.00000 0.00032 0.00032 2.78296 D50 3.02761 -0.00000 0.00000 0.00041 0.00041 3.02802 D51 -1.31194 -0.00000 0.00000 0.00025 0.00025 -1.31169 D52 0.77866 -0.00000 0.00000 0.00036 0.00037 0.77902 D53 3.06879 -0.00000 0.00000 -0.00045 -0.00045 3.06834 D54 0.96683 -0.00000 0.00000 -0.00060 -0.00060 0.96623 D55 -1.12642 -0.00001 0.00000 -0.00053 -0.00053 -1.12695 D56 -0.30410 0.00001 0.00000 0.00297 0.00297 -0.30112 D57 1.79270 0.00001 0.00000 0.00313 0.00313 1.79583 D58 -2.36170 0.00001 0.00000 0.00313 0.00313 -2.35856 D59 -0.06137 -0.00001 0.00000 -0.00247 -0.00247 -0.06385 D60 0.05856 -0.00000 0.00000 -0.00048 -0.00048 0.05807 D61 1.84868 -0.00001 0.00000 -0.00038 -0.00038 1.84830 D62 -1.77365 -0.00001 0.00000 -0.00081 -0.00081 -1.77446 D63 -1.78834 0.00001 0.00000 0.00000 0.00000 -1.78834 D64 0.00178 0.00000 0.00000 0.00011 0.00011 0.00189 D65 2.66264 0.00000 0.00000 -0.00032 -0.00032 2.66232 D66 1.90022 0.00000 0.00000 -0.00053 -0.00053 1.89970 D67 -2.59284 -0.00000 0.00000 -0.00042 -0.00042 -2.59326 D68 0.06802 -0.00000 0.00000 -0.00085 -0.00085 0.06717 D69 -1.91066 0.00000 0.00000 0.00041 0.00041 -1.91025 D70 1.20671 0.00000 0.00000 0.00040 0.00040 1.20711 D71 0.09660 -0.00000 0.00000 0.00003 0.00003 0.09663 D72 -3.06921 -0.00000 0.00000 0.00001 0.00001 -3.06920 D73 2.73389 0.00000 0.00000 0.00049 0.00049 2.73438 D74 -0.43193 0.00000 0.00000 0.00048 0.00048 -0.43144 D75 -1.28005 -0.00000 0.00000 0.00010 0.00010 -1.27995 D76 1.84397 0.00000 0.00000 0.00007 0.00007 1.84404 D77 3.06055 -0.00001 0.00000 -0.00018 -0.00018 3.06037 D78 -0.09862 -0.00000 0.00000 -0.00021 -0.00021 -0.09883 D79 0.36334 -0.00001 0.00000 0.00023 0.00023 0.36357 D80 -2.79582 -0.00000 0.00000 0.00019 0.00019 -2.79563 D81 0.16064 0.00000 0.00000 0.00023 0.00023 0.16087 D82 -2.99644 0.00001 0.00000 0.00020 0.00020 -2.99624 D83 -0.15999 0.00000 0.00000 -0.00016 -0.00016 -0.16015 D84 3.00323 0.00000 0.00000 -0.00015 -0.00015 3.00308 D85 -0.62592 -0.00000 0.00000 -0.00008 -0.00008 -0.62601 D86 2.48874 -0.00000 0.00000 -0.00009 -0.00009 2.48864 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004207 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-8.475190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018504 -0.010410 -0.001122 2 6 0 0.010208 -0.036056 1.499805 3 6 0 1.192673 -0.049363 2.234316 4 6 0 1.236431 0.032797 3.629164 5 6 0 0.091888 0.129664 4.421765 6 1 0 -0.808413 -0.393692 4.108097 7 6 0 0.184594 0.348818 5.907519 8 8 0 1.276755 1.225027 6.171683 9 1 0 1.284084 1.410620 7.122545 10 1 0 -0.764802 0.764021 6.270409 11 1 0 0.331323 -0.627448 6.403340 12 1 0 2.192298 0.239547 4.103903 13 1 0 2.129465 0.064920 1.689783 14 1 0 -0.888656 -0.426713 1.970568 15 1 0 -0.859323 0.589727 -0.365449 16 1 0 0.912400 0.389616 -0.416817 17 1 0 -0.156719 -1.027067 -0.395319 18 6 0 -0.725255 2.017863 3.646997 19 6 0 -0.735873 2.026894 2.245623 20 6 0 -2.130591 1.848914 1.807481 21 8 0 -2.621763 1.867608 0.708300 22 8 0 -2.913905 1.605664 2.947753 23 6 0 -2.132684 1.829046 4.080623 24 8 0 -2.613860 1.824405 5.184996 25 1 0 -0.027976 2.529620 1.602917 26 1 0 -0.039489 2.561689 4.282403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501420 0.000000 3 C 2.542764 1.392087 0.000000 4 C 3.841316 2.458157 1.397951 0.000000 5 C 4.426481 2.927795 2.455344 1.395556 0.000000 6 H 4.201969 2.757033 2.762963 2.143048 1.087580 7 C 5.923034 4.427921 3.829777 2.529255 1.504689 8 O 6.427093 5.002092 4.139324 2.808459 2.380324 9 H 7.379884 5.943975 5.102420 3.755579 3.218135 10 H 6.363081 4.898921 4.558877 3.393493 2.133967 11 H 6.443620 4.949496 4.296145 2.991854 2.134757 12 H 4.669192 3.408636 2.139644 1.087108 2.127165 13 H 2.734704 2.130150 1.089566 2.135355 3.408758 14 H 2.195001 1.087284 2.131640 2.734609 2.698035 15 H 1.095388 2.151014 3.373114 4.545249 4.902436 16 H 1.095175 2.160692 2.701807 4.074590 4.914539 17 H 1.099130 2.145102 3.113157 4.388695 4.960255 18 C 4.233457 3.061033 3.153972 2.790881 2.198473 19 C 3.116583 2.317033 2.833772 3.127394 3.003375 20 C 3.345002 2.868937 3.850939 4.237174 3.837931 21 O 3.287429 3.343305 4.533589 5.175291 4.916724 22 O 4.437443 3.652702 4.484650 4.490380 3.658699 23 C 4.951162 3.838127 4.242084 3.844641 2.820107 24 O 6.082618 4.891593 5.167903 4.522744 3.282643 25 H 3.004128 2.568032 2.922295 3.455218 3.704060 26 H 4.996471 3.807046 3.539841 2.906886 2.439555 6 7 8 9 10 6 H 0.000000 7 C 2.185246 0.000000 8 O 3.350606 1.424901 0.000000 9 H 4.089129 1.952585 0.968832 0.000000 10 H 2.453119 1.097924 2.095288 2.311311 0.000000 11 H 2.573282 1.104746 2.092647 2.361934 1.776330 12 H 3.066802 2.701082 2.466800 3.362805 3.703142 13 H 3.832714 4.653216 4.707482 5.660431 5.463301 14 H 2.139290 4.153661 5.006658 5.885530 4.463387 15 H 4.580646 6.363798 6.906557 7.831865 6.638819 16 H 4.904041 6.366207 6.651241 7.617255 6.904505 17 H 4.594195 6.460288 7.088886 8.033462 6.928903 18 C 2.456649 2.953557 3.318234 4.060248 2.907916 19 C 3.055046 4.131910 4.484151 5.314545 4.218363 20 C 3.474229 4.941729 5.571849 6.332614 4.791670 21 O 4.467699 6.100348 6.742397 7.523763 5.966847 22 O 3.126806 4.465487 5.300966 5.923684 4.045621 23 C 2.587472 3.301273 4.044954 4.593764 2.792945 24 O 3.056027 3.245111 4.058287 4.372560 2.391977 25 H 3.928201 4.830185 4.927262 5.782729 5.044377 26 H 3.058741 2.754635 2.662432 3.338144 2.776663 11 12 13 14 15 11 H 0.000000 12 H 3.082582 0.000000 13 H 5.092180 2.421243 0.000000 14 H 4.601968 3.806219 3.070765 0.000000 15 H 6.979660 5.423110 3.665004 2.547741 0.000000 16 H 6.920015 4.700806 2.454473 3.099968 1.783728 17 H 6.827858 5.231175 3.281269 2.548250 1.763113 18 C 3.963767 3.447214 3.974179 2.968681 4.261135 19 C 5.046885 3.901538 3.516882 2.473699 2.983016 20 C 5.771941 5.152765 4.620017 2.597591 2.814835 21 O 6.883277 6.111946 5.175631 3.140205 2.427367 22 O 5.240169 5.410754 5.421435 3.031019 4.028739 23 C 4.183385 4.607876 5.195592 3.329924 4.787997 24 O 4.021200 5.174910 6.149100 4.286772 5.950653 25 H 5.756756 4.053269 3.276713 3.100943 2.885964 26 H 3.847917 3.225690 4.202367 3.872495 5.115006 16 17 18 19 20 16 H 0.000000 17 H 1.774956 0.000000 18 C 4.674152 5.092657 0.000000 19 C 3.533564 4.078807 1.401444 0.000000 20 C 4.041887 4.125502 2.321062 1.472713 0.000000 21 O 3.992576 3.958985 3.500751 2.438301 1.204076 22 O 5.238293 5.070451 2.334317 2.326852 1.404625 23 C 5.618850 5.665323 1.484769 2.314617 2.273230 24 O 6.772994 6.731148 2.443296 3.493959 3.412002 25 H 3.089216 4.081611 2.219540 1.080242 2.219503 26 H 5.263712 5.896948 1.081556 2.217979 3.317528 21 22 23 24 25 21 O 0.000000 22 O 2.273568 0.000000 23 C 3.407822 1.394131 0.000000 24 O 4.476912 2.267847 1.204654 0.000000 25 H 2.822468 3.315247 3.325602 4.473859 0.000000 26 H 4.463642 3.310218 2.226869 2.825889 2.679703 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.756193 2.030738 -0.257702 2 6 0 -1.332228 1.592565 -0.443694 3 6 0 -0.245104 2.349754 -0.016219 4 6 0 1.079388 1.908246 -0.087340 5 6 0 1.439287 0.662309 -0.602791 6 1 0 0.865639 0.252382 -1.430872 7 6 0 2.859862 0.170116 -0.541148 8 8 0 3.435878 0.593711 0.691375 9 1 0 4.325717 0.214742 0.747987 10 1 0 2.866699 -0.923614 -0.636778 11 1 0 3.417516 0.582264 -1.401160 12 1 0 1.836810 2.458382 0.465351 13 1 0 -0.449846 3.248078 0.565373 14 1 0 -1.172453 0.875507 -1.245247 15 1 0 -3.405756 1.172200 -0.055576 16 1 0 -2.853816 2.752761 0.559952 17 1 0 -3.130024 2.505439 -1.175850 18 6 0 0.356035 -0.636336 0.801976 19 6 0 -0.967436 -0.206944 0.969579 20 6 0 -1.838202 -1.146601 0.243153 21 8 0 -3.038043 -1.216491 0.170383 22 8 0 -1.015731 -2.046383 -0.454631 23 6 0 0.302347 -1.856778 -0.041930 24 8 0 1.181716 -2.603244 -0.389334 25 1 0 -1.357691 0.354366 1.805973 26 1 0 1.160104 -0.515669 1.515191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9117418 0.6179528 0.4030543 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.7523376878 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000057 0.000003 0.000178 Ang= 0.02 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) = -689.100652777 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0091 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 0.000000309 -0.000003738 0.000005721 2 6 0.000016853 -0.000028532 -0.000016095 3 6 -0.000017006 0.000012536 -0.000016565 4 6 -0.000013321 0.000002963 0.000017383 5 6 0.000017605 -0.000006549 0.000000721 6 1 0.000002719 -0.000005468 0.000005346 7 6 0.000000652 0.000001780 0.000004513 8 8 0.000003678 -0.000010383 -0.000000510 9 1 -0.000005791 0.000003567 -0.000000597 10 1 -0.000002672 0.000013663 -0.000016973 11 1 -0.000005058 -0.000002759 -0.000000039 12 1 -0.000000155 -0.000000877 0.000000335 13 1 0.000000744 0.000000066 0.000000764 14 1 0.000001165 0.000001479 0.000002474 15 1 0.000001507 0.000003439 -0.000001005 16 1 0.000001258 -0.000002201 -0.000000093 17 1 -0.000003123 0.000000715 -0.000000055 18 6 0.000000474 0.000013633 -0.000015885 19 6 -0.000016698 0.000037506 0.000033753 20 6 0.000024622 -0.000021202 -0.000019499 21 8 -0.000003478 0.000012717 0.000001152 22 8 0.000000825 0.000001369 0.000018595 23 6 -0.000012030 -0.000008574 -0.000012556 24 8 0.000005405 -0.000007283 0.000010932 25 1 0.000002674 -0.000007753 -0.000001865 26 1 -0.000001157 -0.000000116 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037506 RMS 0.000011126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021708 RMS 0.000004368 Search for a saddle point. Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00833 0.00143 0.00248 0.00558 0.01285 Eigenvalues --- 0.01383 0.01552 0.01671 0.02148 0.02187 Eigenvalues --- 0.02335 0.02447 0.03137 0.03259 0.03460 Eigenvalues --- 0.03642 0.04024 0.04158 0.04618 0.05049 Eigenvalues --- 0.05561 0.05644 0.05741 0.05798 0.06261 Eigenvalues --- 0.06729 0.07323 0.07674 0.07897 0.08632 Eigenvalues --- 0.09641 0.10468 0.13632 0.13928 0.14428 Eigenvalues --- 0.15677 0.15802 0.15909 0.15998 0.16005 Eigenvalues --- 0.16019 0.16345 0.18155 0.19496 0.20342 Eigenvalues --- 0.22433 0.24918 0.29913 0.31650 0.32389 Eigenvalues --- 0.32730 0.33125 0.33379 0.33864 0.34155 Eigenvalues --- 0.34426 0.34774 0.34845 0.34944 0.35139 Eigenvalues --- 0.35852 0.35867 0.36076 0.41820 0.42429 Eigenvalues --- 0.42567 0.43330 0.45213 0.46169 0.48587 Eigenvalues --- 0.99195 1.03456 Eigenvectors required to have negative eigenvalues: R14 R7 D67 R19 D66 1 -0.53996 -0.26660 0.20455 -0.19515 0.19461 D74 D29 D73 D32 D68 1 -0.19179 0.18761 -0.17504 0.16601 0.14755 RFO step: Lambda0=5.262963805D-09 Lambda=-4.88340371D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018734 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83727 -0.00000 0.00000 -0.00001 -0.00001 2.83726 R2 2.06998 0.00000 0.00000 0.00000 0.00000 2.06999 R3 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R4 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 R5 2.63066 -0.00001 0.00000 0.00001 0.00001 2.63067 R6 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 R7 4.37856 0.00002 0.00000 0.00006 0.00006 4.37862 R8 2.64174 0.00001 0.00000 -0.00000 -0.00000 2.64174 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.63722 -0.00002 0.00000 0.00001 0.00001 2.63723 R11 2.05434 -0.00000 0.00000 -0.00001 -0.00001 2.05433 R12 2.05523 -0.00000 0.00000 -0.00000 -0.00000 2.05523 R13 2.84345 -0.00001 0.00000 -0.00001 -0.00001 2.84344 R14 4.15451 0.00001 0.00000 -0.00013 -0.00013 4.15438 R15 2.69267 -0.00001 0.00000 -0.00003 -0.00003 2.69265 R16 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07477 R17 2.08767 0.00000 0.00000 0.00001 0.00001 2.08767 R18 1.83083 -0.00000 0.00000 -0.00000 -0.00000 1.83082 R19 4.52018 -0.00001 0.00000 -0.00045 -0.00045 4.51973 R20 2.64834 -0.00001 0.00000 0.00001 0.00001 2.64836 R21 2.80581 0.00001 0.00000 0.00001 0.00001 2.80582 R22 2.04384 -0.00000 0.00000 0.00000 0.00000 2.04384 R23 2.78302 -0.00001 0.00000 -0.00003 -0.00003 2.78299 R24 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R25 2.27537 0.00000 0.00000 0.00000 0.00000 2.27538 R26 2.65436 0.00001 0.00000 0.00004 0.00004 2.65439 R27 2.63452 -0.00001 0.00000 -0.00003 -0.00003 2.63450 R28 2.27647 0.00000 0.00000 0.00001 0.00001 2.27647 A1 1.93535 0.00000 0.00000 0.00000 0.00000 1.93535 A2 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A3 1.92318 0.00000 0.00000 0.00000 0.00000 1.92318 A4 1.90297 -0.00000 0.00000 -0.00000 -0.00000 1.90297 A5 1.86602 -0.00000 0.00000 -0.00000 -0.00000 1.86602 A6 1.88453 0.00000 0.00000 0.00000 0.00000 1.88453 A7 2.14583 0.00000 0.00000 0.00002 0.00002 2.14585 A8 2.00772 -0.00000 0.00000 0.00000 0.00000 2.00772 A9 1.87592 0.00001 0.00000 0.00001 0.00001 1.87593 A10 2.06047 -0.00000 0.00000 -0.00002 -0.00002 2.06044 A11 1.68322 -0.00001 0.00000 -0.00005 -0.00005 1.68317 A12 1.48502 -0.00000 0.00000 0.00005 0.00005 1.48507 A13 2.15614 0.00001 0.00000 0.00000 0.00000 2.15615 A14 2.05513 -0.00000 0.00000 0.00000 0.00000 2.05513 A15 2.05509 -0.00000 0.00000 -0.00001 -0.00001 2.05508 A16 2.14730 0.00000 0.00000 -0.00000 -0.00000 2.14729 A17 2.06511 -0.00000 0.00000 0.00002 0.00002 2.06513 A18 2.04868 -0.00000 0.00000 -0.00002 -0.00002 2.04866 A19 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 A20 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A21 1.73584 -0.00000 0.00000 0.00001 0.00001 1.73586 A22 1.98873 -0.00000 0.00000 -0.00004 -0.00004 1.98868 A23 1.57477 0.00000 0.00000 0.00006 0.00006 1.57483 A24 1.81913 -0.00000 0.00000 0.00002 0.00002 1.81915 A25 1.89636 0.00000 0.00000 0.00003 0.00003 1.89639 A26 1.90516 -0.00000 0.00000 -0.00002 -0.00002 1.90514 A27 1.89931 0.00000 0.00000 -0.00001 -0.00001 1.89930 A28 1.94870 0.00000 0.00000 -0.00003 -0.00003 1.94867 A29 1.93735 -0.00000 0.00000 0.00004 0.00004 1.93739 A30 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 A31 1.88131 -0.00000 0.00000 -0.00002 -0.00002 1.88129 A32 2.32693 0.00001 0.00000 0.00023 0.00023 2.32716 A33 1.93986 0.00000 0.00000 -0.00001 -0.00001 1.93985 A34 1.71144 -0.00000 0.00000 -0.00008 -0.00008 1.71137 A35 1.55994 -0.00000 0.00000 0.00011 0.00011 1.56005 A36 1.86050 0.00000 0.00000 -0.00001 -0.00001 1.86050 A37 2.20065 -0.00000 0.00000 -0.00002 -0.00002 2.20063 A38 2.08678 0.00000 0.00000 0.00001 0.00001 2.08680 A39 1.88988 0.00000 0.00000 0.00001 0.00001 1.88989 A40 1.67256 -0.00001 0.00000 -0.00009 -0.00009 1.67246 A41 1.58263 0.00000 0.00000 0.00004 0.00004 1.58267 A42 1.87957 0.00001 0.00000 0.00001 0.00001 1.87958 A43 2.20554 -0.00000 0.00000 -0.00000 -0.00000 2.20554 A44 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A45 2.28635 0.00000 0.00000 0.00002 0.00002 2.28637 A46 1.88341 -0.00000 0.00000 -0.00002 -0.00002 1.88339 A47 2.11330 -0.00000 0.00000 -0.00001 -0.00001 2.11329 A48 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A49 1.89044 -0.00000 0.00000 -0.00001 -0.00001 1.89043 A50 2.27425 -0.00000 0.00000 -0.00001 -0.00001 2.27424 A51 2.11825 0.00000 0.00000 0.00002 0.00002 2.11826 A52 1.67995 -0.00000 0.00000 -0.00009 -0.00009 1.67986 D1 -2.52321 0.00000 0.00000 0.00003 0.00003 -2.52317 D2 1.01785 0.00000 0.00000 0.00005 0.00005 1.01789 D3 -0.60094 0.00000 0.00000 -0.00001 -0.00001 -0.60095 D4 -0.39697 0.00000 0.00000 0.00003 0.00003 -0.39694 D5 -3.13910 0.00000 0.00000 0.00005 0.00005 -3.13906 D6 1.52530 0.00000 0.00000 -0.00001 -0.00001 1.52529 D7 1.69747 0.00000 0.00000 0.00003 0.00003 1.69750 D8 -1.04466 0.00000 0.00000 0.00005 0.00005 -1.04462 D9 -2.66345 0.00000 0.00000 -0.00001 -0.00001 -2.66346 D10 3.05051 0.00000 0.00000 0.00000 0.00000 3.05051 D11 0.10971 0.00000 0.00000 0.00000 0.00000 0.10971 D12 -0.50185 0.00000 0.00000 -0.00001 -0.00001 -0.50186 D13 2.84054 0.00000 0.00000 -0.00001 -0.00001 2.84053 D14 1.03141 -0.00000 0.00000 0.00002 0.00002 1.03143 D15 -1.90938 -0.00000 0.00000 0.00002 0.00002 -1.90936 D16 3.13402 -0.00000 0.00000 0.00001 0.00001 3.13403 D17 1.19984 -0.00000 0.00000 0.00003 0.00003 1.19987 D18 -0.89882 -0.00000 0.00000 0.00003 0.00003 -0.89879 D19 -0.92308 0.00000 0.00000 0.00001 0.00001 -0.92307 D20 -2.85726 -0.00000 0.00000 0.00003 0.00003 -2.85723 D21 1.32727 0.00000 0.00000 0.00003 0.00003 1.32730 D22 1.13176 0.00000 0.00000 -0.00001 -0.00001 1.13175 D23 -0.80242 -0.00000 0.00000 0.00001 0.00001 -0.80241 D24 -2.90108 -0.00000 0.00000 0.00001 0.00001 -2.90107 D25 0.00586 -0.00000 0.00000 -0.00006 -0.00006 0.00580 D26 -2.90530 -0.00000 0.00000 -0.00003 -0.00003 -2.90534 D27 2.94666 0.00000 0.00000 -0.00006 -0.00006 2.94660 D28 0.03550 0.00000 0.00000 -0.00003 -0.00003 0.03546 D29 0.60441 0.00000 0.00000 0.00007 0.00007 0.60448 D30 -3.03770 0.00000 0.00000 -0.00005 -0.00005 -3.03775 D31 -1.06269 -0.00000 0.00000 -0.00001 -0.00001 -1.06270 D32 -2.76559 0.00000 0.00000 0.00005 0.00005 -2.76554 D33 -0.12451 0.00000 0.00000 -0.00007 -0.00007 -0.12457 D34 1.85050 -0.00000 0.00000 -0.00003 -0.00003 1.85047 D35 0.64387 -0.00000 0.00000 -0.00053 -0.00053 0.64334 D36 2.77272 -0.00000 0.00000 -0.00056 -0.00056 2.77216 D37 -1.46760 -0.00000 0.00000 -0.00059 -0.00059 -1.46819 D38 -2.97587 -0.00000 0.00000 -0.00063 -0.00063 -2.97650 D39 -0.84702 -0.00000 0.00000 -0.00066 -0.00066 -0.84768 D40 1.19584 -0.00000 0.00000 -0.00069 -0.00069 1.19515 D41 -1.28771 -0.00000 0.00000 -0.00056 -0.00056 -1.28827 D42 0.84114 -0.00000 0.00000 -0.00059 -0.00059 0.84055 D43 2.88400 -0.00000 0.00000 -0.00062 -0.00062 2.88338 D44 0.83052 -0.00000 0.00000 0.00003 0.00003 0.83055 D45 2.77400 -0.00000 0.00000 -0.00002 -0.00002 2.77398 D46 -1.41848 -0.00000 0.00000 0.00000 0.00000 -1.41847 D47 -1.25123 -0.00000 0.00000 0.00002 0.00002 -1.25121 D48 0.69225 -0.00000 0.00000 -0.00003 -0.00003 0.69222 D49 2.78296 -0.00000 0.00000 -0.00001 -0.00001 2.78295 D50 3.02802 -0.00000 0.00000 0.00004 0.00004 3.02806 D51 -1.31169 -0.00000 0.00000 -0.00001 -0.00001 -1.31170 D52 0.77902 0.00000 0.00000 0.00001 0.00001 0.77904 D53 3.06834 -0.00001 0.00000 -0.00055 -0.00055 3.06779 D54 0.96623 -0.00000 0.00000 -0.00053 -0.00053 0.96570 D55 -1.12695 -0.00000 0.00000 -0.00053 -0.00053 -1.12748 D56 -0.30112 0.00000 0.00000 0.00106 0.00106 -0.30007 D57 1.79583 0.00000 0.00000 0.00106 0.00106 1.79689 D58 -2.35856 0.00000 0.00000 0.00109 0.00109 -2.35747 D59 -0.06385 -0.00000 0.00000 -0.00094 -0.00094 -0.06479 D60 0.05807 0.00000 0.00000 -0.00002 -0.00002 0.05805 D61 1.84830 -0.00000 0.00000 -0.00011 -0.00011 1.84819 D62 -1.77446 0.00000 0.00000 -0.00009 -0.00009 -1.77455 D63 -1.78834 0.00001 0.00000 0.00007 0.00007 -1.78826 D64 0.00189 -0.00000 0.00000 -0.00002 -0.00002 0.00187 D65 2.66232 0.00000 0.00000 0.00000 0.00000 2.66232 D66 1.89970 0.00000 0.00000 0.00010 0.00010 1.89980 D67 -2.59326 -0.00000 0.00000 0.00001 0.00001 -2.59325 D68 0.06717 0.00000 0.00000 0.00003 0.00003 0.06720 D69 -1.91025 -0.00000 0.00000 0.00013 0.00013 -1.91011 D70 1.20711 -0.00000 0.00000 0.00012 0.00012 1.20723 D71 0.09663 0.00000 0.00000 0.00009 0.00009 0.09672 D72 -3.06920 0.00000 0.00000 0.00008 0.00008 -3.06912 D73 2.73438 0.00000 0.00000 0.00005 0.00005 2.73444 D74 -0.43144 0.00000 0.00000 0.00004 0.00004 -0.43140 D75 -1.27995 -0.00000 0.00000 -0.00009 -0.00009 -1.28004 D76 1.84404 0.00000 0.00000 -0.00008 -0.00008 1.84396 D77 3.06037 -0.00001 0.00000 -0.00008 -0.00008 3.06029 D78 -0.09883 0.00000 0.00000 -0.00006 -0.00006 -0.09889 D79 0.36357 -0.00001 0.00000 -0.00010 -0.00010 0.36347 D80 -2.79563 -0.00000 0.00000 -0.00008 -0.00008 -2.79571 D81 0.16087 -0.00000 0.00000 0.00012 0.00012 0.16099 D82 -2.99624 0.00000 0.00000 0.00013 0.00013 -2.99611 D83 -0.16015 0.00000 0.00000 -0.00013 -0.00013 -0.16028 D84 3.00308 0.00000 0.00000 -0.00012 -0.00012 3.00297 D85 -0.62601 0.00000 0.00000 0.00011 0.00011 -0.62589 D86 2.48864 0.00000 0.00000 0.00010 0.00010 2.48874 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.178404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5014 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,19) 2.317 -DE/DX = 0.0 ! ! R8 R(3,4) 1.398 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0876 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5047 -DE/DX = 0.0 ! ! R14 R(5,18) 2.1985 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4249 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0979 -DE/DX = 0.0 ! ! R17 R(7,11) 1.1047 -DE/DX = 0.0 ! ! R18 R(8,9) 0.9688 -DE/DX = 0.0 ! ! R19 R(10,24) 2.392 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4014 -DE/DX = 0.0 ! ! R21 R(18,23) 1.4848 -DE/DX = 0.0 ! ! R22 R(18,26) 1.0816 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4727 -DE/DX = 0.0 ! ! R24 R(19,25) 1.0802 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2041 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4046 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3941 -DE/DX = 0.0 ! ! R28 R(23,24) 1.2047 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.8872 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6804 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1899 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.0322 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.9152 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9472 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.034 -DE/DX = 0.0 ! ! A9 A(1,2,19) 107.4824 -DE/DX = 0.0 ! ! A10 A(3,2,14) 118.0561 -DE/DX = 0.0 ! ! A11 A(3,2,19) 96.4413 -DE/DX = 0.0 ! ! A12 A(14,2,19) 85.0855 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.5378 -DE/DX = 0.0 ! ! A14 A(2,3,13) 117.7503 -DE/DX = 0.0 ! ! A15 A(4,3,13) 117.748 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.0311 -DE/DX = 0.0 ! ! A17 A(3,4,12) 118.3222 -DE/DX = 0.0 ! ! A18 A(5,4,12) 117.3807 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.7969 -DE/DX = 0.0 ! ! A20 A(4,5,7) 121.3577 -DE/DX = 0.0 ! ! A21 A(4,5,18) 99.4564 -DE/DX = 0.0 ! ! A22 A(6,5,7) 113.9456 -DE/DX = 0.0 ! ! A23 A(6,5,18) 90.2277 -DE/DX = 0.0 ! ! A24 A(7,5,18) 104.2282 -DE/DX = 0.0 ! ! A25 A(5,7,8) 108.6535 -DE/DX = 0.0 ! ! A26 A(5,7,10) 109.1576 -DE/DX = 0.0 ! ! A27 A(5,7,11) 108.8224 -DE/DX = 0.0 ! ! A28 A(8,7,10) 111.652 -DE/DX = 0.0 ! ! A29 A(8,7,11) 111.0023 -DE/DX = 0.0 ! ! A30 A(10,7,11) 107.4995 -DE/DX = 0.0 ! ! A31 A(7,8,9) 107.7911 -DE/DX = 0.0 ! ! A32 A(7,10,24) 133.3233 -DE/DX = 0.0 ! ! A33 A(5,18,19) 111.1459 -DE/DX = 0.0 ! ! A34 A(5,18,23) 98.0584 -DE/DX = 0.0 ! ! A35 A(5,18,26) 89.378 -DE/DX = 0.0 ! ! A36 A(19,18,23) 106.5991 -DE/DX = 0.0 ! ! A37 A(19,18,26) 126.088 -DE/DX = 0.0 ! ! A38 A(23,18,26) 119.5639 -DE/DX = 0.0 ! ! A39 A(2,19,18) 108.2819 -DE/DX = 0.0 ! ! A40 A(2,19,20) 95.8304 -DE/DX = 0.0 ! ! A41 A(2,19,25) 90.6778 -DE/DX = 0.0 ! ! A42 A(18,19,20) 107.6913 -DE/DX = 0.0 ! ! A43 A(18,19,25) 126.368 -DE/DX = 0.0 ! ! A44 A(20,19,25) 119.9897 -DE/DX = 0.0 ! ! A45 A(19,20,21) 130.998 -DE/DX = 0.0 ! ! A46 A(19,20,22) 107.9115 -DE/DX = 0.0 ! ! A47 A(21,20,22) 121.083 -DE/DX = 0.0 ! ! A48 A(20,22,23) 108.628 -DE/DX = 0.0 ! ! A49 A(18,23,22) 108.3145 -DE/DX = 0.0 ! ! A50 A(18,23,24) 130.3047 -DE/DX = 0.0 ! ! A51 A(22,23,24) 121.3666 -DE/DX = 0.0 ! ! A52 A(10,24,23) 96.254 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -144.5693 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 58.3183 -DE/DX = 0.0 ! ! D3 D(15,1,2,19) -34.4311 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -22.745 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -179.8574 -DE/DX = 0.0 ! ! D6 D(16,1,2,19) 87.3933 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 97.2576 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) -59.8548 -DE/DX = 0.0 ! ! D9 D(17,1,2,19) -152.6042 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 174.7811 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 6.286 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -28.754 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) 162.7509 -DE/DX = 0.0 ! ! D14 D(19,2,3,4) 59.0957 -DE/DX = 0.0 ! ! D15 D(19,2,3,13) -109.3995 -DE/DX = 0.0 ! ! D16 D(1,2,19,18) 179.5664 -DE/DX = 0.0 ! ! D17 D(1,2,19,20) 68.7459 -DE/DX = 0.0 ! ! D18 D(1,2,19,25) -51.4983 -DE/DX = 0.0 ! ! D19 D(3,2,19,18) -52.8886 -DE/DX = 0.0 ! ! D20 D(3,2,19,20) -163.7091 -DE/DX = 0.0 ! ! D21 D(3,2,19,25) 76.0468 -DE/DX = 0.0 ! ! D22 D(14,2,19,18) 64.8451 -DE/DX = 0.0 ! ! D23 D(14,2,19,20) -45.9754 -DE/DX = 0.0 ! ! D24 D(14,2,19,25) -166.2196 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.3358 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -166.4616 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 168.8312 -DE/DX = 0.0 ! ! D28 D(13,3,4,12) 2.0338 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 34.6299 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) -174.0473 -DE/DX = 0.0 ! ! D31 D(3,4,5,18) -60.8878 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -158.4565 -DE/DX = 0.0 ! ! D33 D(12,4,5,7) -7.1338 -DE/DX = 0.0 ! ! D34 D(12,4,5,18) 106.0257 -DE/DX = 0.0 ! ! D35 D(4,5,7,8) 36.891 -DE/DX = 0.0 ! ! D36 D(4,5,7,10) 158.8649 -DE/DX = 0.0 ! ! D37 D(4,5,7,11) -84.0875 -DE/DX = 0.0 ! ! D38 D(6,5,7,8) -170.5047 -DE/DX = 0.0 ! ! D39 D(6,5,7,10) -48.5308 -DE/DX = 0.0 ! ! D40 D(6,5,7,11) 68.5168 -DE/DX = 0.0 ! ! D41 D(18,5,7,8) -73.7804 -DE/DX = 0.0 ! ! D42 D(18,5,7,10) 48.1935 -DE/DX = 0.0 ! ! D43 D(18,5,7,11) 165.2411 -DE/DX = 0.0 ! ! D44 D(4,5,18,19) 47.5853 -DE/DX = 0.0 ! ! D45 D(4,5,18,23) 158.9383 -DE/DX = 0.0 ! ! D46 D(4,5,18,26) -81.2727 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) -71.6902 -DE/DX = 0.0 ! ! D48 D(6,5,18,23) 39.6629 -DE/DX = 0.0 ! ! D49 D(6,5,18,26) 159.4519 -DE/DX = 0.0 ! ! D50 D(7,5,18,19) 173.4927 -DE/DX = 0.0 ! ! D51 D(7,5,18,23) -75.1543 -DE/DX = 0.0 ! ! D52 D(7,5,18,26) 44.6347 -DE/DX = 0.0 ! ! D53 D(5,7,8,9) 175.8031 -DE/DX = 0.0 ! ! D54 D(10,7,8,9) 55.361 -DE/DX = 0.0 ! ! D55 D(11,7,8,9) -64.5697 -DE/DX = 0.0 ! ! D56 D(5,7,10,24) -17.2531 -DE/DX = 0.0 ! ! D57 D(8,7,10,24) 102.8935 -DE/DX = 0.0 ! ! D58 D(11,7,10,24) -135.1356 -DE/DX = 0.0 ! ! D59 D(7,10,24,23) -3.6581 -DE/DX = 0.0 ! ! D60 D(5,18,19,2) 3.3275 -DE/DX = 0.0 ! ! D61 D(5,18,19,20) 105.8998 -DE/DX = 0.0 ! ! D62 D(5,18,19,25) -101.6688 -DE/DX = 0.0 ! ! D63 D(23,18,19,2) -102.4642 -DE/DX = 0.0 ! ! D64 D(23,18,19,20) 0.1082 -DE/DX = 0.0 ! ! D65 D(23,18,19,25) 152.5396 -DE/DX = 0.0 ! ! D66 D(26,18,19,2) 108.8445 -DE/DX = 0.0 ! ! D67 D(26,18,19,20) -148.5831 -DE/DX = 0.0 ! ! D68 D(26,18,19,25) 3.8483 -DE/DX = 0.0 ! ! D69 D(5,18,23,22) -109.4491 -DE/DX = 0.0 ! ! D70 D(5,18,23,24) 69.1624 -DE/DX = 0.0 ! ! D71 D(19,18,23,22) 5.5365 -DE/DX = 0.0 ! ! D72 D(19,18,23,24) -175.852 -DE/DX = 0.0 ! ! D73 D(26,18,23,22) 156.6686 -DE/DX = 0.0 ! ! D74 D(26,18,23,24) -24.7199 -DE/DX = 0.0 ! ! D75 D(2,19,20,21) -73.3356 -DE/DX = 0.0 ! ! D76 D(2,19,20,22) 105.6554 -DE/DX = 0.0 ! ! D77 D(18,19,20,21) 175.3462 -DE/DX = 0.0 ! ! D78 D(18,19,20,22) -5.6627 -DE/DX = 0.0 ! ! D79 D(25,19,20,21) 20.8311 -DE/DX = 0.0 ! ! D80 D(25,19,20,22) -160.1778 -DE/DX = 0.0 ! ! D81 D(19,20,22,23) 9.2172 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -171.6719 -DE/DX = 0.0 ! ! D83 D(20,22,23,18) -9.1762 -DE/DX = 0.0 ! ! D84 D(20,22,23,24) 172.0639 -DE/DX = 0.0 ! ! D85 D(18,23,24,10) -35.8675 -DE/DX = 0.0 ! ! D86 D(22,23,24,10) 142.5887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018504 -0.010410 -0.001122 2 6 0 0.010208 -0.036056 1.499805 3 6 0 1.192673 -0.049363 2.234316 4 6 0 1.236431 0.032797 3.629164 5 6 0 0.091888 0.129664 4.421765 6 1 0 -0.808413 -0.393692 4.108097 7 6 0 0.184594 0.348818 5.907519 8 8 0 1.276755 1.225027 6.171683 9 1 0 1.284084 1.410620 7.122545 10 1 0 -0.764802 0.764021 6.270409 11 1 0 0.331323 -0.627448 6.403340 12 1 0 2.192298 0.239547 4.103903 13 1 0 2.129465 0.064920 1.689783 14 1 0 -0.888656 -0.426713 1.970568 15 1 0 -0.859323 0.589727 -0.365449 16 1 0 0.912400 0.389616 -0.416817 17 1 0 -0.156719 -1.027067 -0.395319 18 6 0 -0.725255 2.017863 3.646997 19 6 0 -0.735873 2.026894 2.245623 20 6 0 -2.130591 1.848914 1.807481 21 8 0 -2.621763 1.867608 0.708300 22 8 0 -2.913905 1.605664 2.947753 23 6 0 -2.132684 1.829046 4.080623 24 8 0 -2.613860 1.824405 5.184996 25 1 0 -0.027976 2.529620 1.602917 26 1 0 -0.039489 2.561689 4.282403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501420 0.000000 3 C 2.542764 1.392087 0.000000 4 C 3.841316 2.458157 1.397951 0.000000 5 C 4.426481 2.927795 2.455344 1.395556 0.000000 6 H 4.201969 2.757033 2.762963 2.143048 1.087580 7 C 5.923034 4.427921 3.829777 2.529255 1.504689 8 O 6.427093 5.002092 4.139324 2.808459 2.380324 9 H 7.379884 5.943975 5.102420 3.755579 3.218135 10 H 6.363081 4.898921 4.558877 3.393493 2.133967 11 H 6.443620 4.949496 4.296145 2.991854 2.134757 12 H 4.669192 3.408636 2.139644 1.087108 2.127165 13 H 2.734704 2.130150 1.089566 2.135355 3.408758 14 H 2.195001 1.087284 2.131640 2.734609 2.698035 15 H 1.095388 2.151014 3.373114 4.545249 4.902436 16 H 1.095175 2.160692 2.701807 4.074590 4.914539 17 H 1.099130 2.145102 3.113157 4.388695 4.960255 18 C 4.233457 3.061033 3.153972 2.790881 2.198473 19 C 3.116583 2.317033 2.833772 3.127394 3.003375 20 C 3.345002 2.868937 3.850939 4.237174 3.837931 21 O 3.287429 3.343305 4.533589 5.175291 4.916724 22 O 4.437443 3.652702 4.484650 4.490380 3.658699 23 C 4.951162 3.838127 4.242084 3.844641 2.820107 24 O 6.082618 4.891593 5.167903 4.522744 3.282643 25 H 3.004128 2.568032 2.922295 3.455218 3.704060 26 H 4.996471 3.807046 3.539841 2.906886 2.439555 6 7 8 9 10 6 H 0.000000 7 C 2.185246 0.000000 8 O 3.350606 1.424901 0.000000 9 H 4.089129 1.952585 0.968832 0.000000 10 H 2.453119 1.097924 2.095288 2.311311 0.000000 11 H 2.573282 1.104746 2.092647 2.361934 1.776330 12 H 3.066802 2.701082 2.466800 3.362805 3.703142 13 H 3.832714 4.653216 4.707482 5.660431 5.463301 14 H 2.139290 4.153661 5.006658 5.885530 4.463387 15 H 4.580646 6.363798 6.906557 7.831865 6.638819 16 H 4.904041 6.366207 6.651241 7.617255 6.904505 17 H 4.594195 6.460288 7.088886 8.033462 6.928903 18 C 2.456649 2.953557 3.318234 4.060248 2.907916 19 C 3.055046 4.131910 4.484151 5.314545 4.218363 20 C 3.474229 4.941729 5.571849 6.332614 4.791670 21 O 4.467699 6.100348 6.742397 7.523763 5.966847 22 O 3.126806 4.465487 5.300966 5.923684 4.045621 23 C 2.587472 3.301273 4.044954 4.593764 2.792945 24 O 3.056027 3.245111 4.058287 4.372560 2.391977 25 H 3.928201 4.830185 4.927262 5.782729 5.044377 26 H 3.058741 2.754635 2.662432 3.338144 2.776663 11 12 13 14 15 11 H 0.000000 12 H 3.082582 0.000000 13 H 5.092180 2.421243 0.000000 14 H 4.601968 3.806219 3.070765 0.000000 15 H 6.979660 5.423110 3.665004 2.547741 0.000000 16 H 6.920015 4.700806 2.454473 3.099968 1.783728 17 H 6.827858 5.231175 3.281269 2.548250 1.763113 18 C 3.963767 3.447214 3.974179 2.968681 4.261135 19 C 5.046885 3.901538 3.516882 2.473699 2.983016 20 C 5.771941 5.152765 4.620017 2.597591 2.814835 21 O 6.883277 6.111946 5.175631 3.140205 2.427367 22 O 5.240169 5.410754 5.421435 3.031019 4.028739 23 C 4.183385 4.607876 5.195592 3.329924 4.787997 24 O 4.021200 5.174910 6.149100 4.286772 5.950653 25 H 5.756756 4.053269 3.276713 3.100943 2.885964 26 H 3.847917 3.225690 4.202367 3.872495 5.115006 16 17 18 19 20 16 H 0.000000 17 H 1.774956 0.000000 18 C 4.674152 5.092657 0.000000 19 C 3.533564 4.078807 1.401444 0.000000 20 C 4.041887 4.125502 2.321062 1.472713 0.000000 21 O 3.992576 3.958985 3.500751 2.438301 1.204076 22 O 5.238293 5.070451 2.334317 2.326852 1.404625 23 C 5.618850 5.665323 1.484769 2.314617 2.273230 24 O 6.772994 6.731148 2.443296 3.493959 3.412002 25 H 3.089216 4.081611 2.219540 1.080242 2.219503 26 H 5.263712 5.896948 1.081556 2.217979 3.317528 21 22 23 24 25 21 O 0.000000 22 O 2.273568 0.000000 23 C 3.407822 1.394131 0.000000 24 O 4.476912 2.267847 1.204654 0.000000 25 H 2.822468 3.315247 3.325602 4.473859 0.000000 26 H 4.463642 3.310218 2.226869 2.825889 2.679703 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.756193 2.030738 -0.257702 2 6 0 -1.332228 1.592565 -0.443694 3 6 0 -0.245104 2.349754 -0.016219 4 6 0 1.079388 1.908246 -0.087340 5 6 0 1.439287 0.662309 -0.602791 6 1 0 0.865639 0.252382 -1.430872 7 6 0 2.859862 0.170116 -0.541148 8 8 0 3.435878 0.593711 0.691375 9 1 0 4.325717 0.214742 0.747987 10 1 0 2.866699 -0.923614 -0.636778 11 1 0 3.417516 0.582264 -1.401160 12 1 0 1.836810 2.458382 0.465351 13 1 0 -0.449846 3.248078 0.565373 14 1 0 -1.172453 0.875507 -1.245247 15 1 0 -3.405756 1.172200 -0.055576 16 1 0 -2.853816 2.752761 0.559952 17 1 0 -3.130024 2.505439 -1.175850 18 6 0 0.356035 -0.636336 0.801976 19 6 0 -0.967436 -0.206944 0.969579 20 6 0 -1.838202 -1.146601 0.243153 21 8 0 -3.038043 -1.216491 0.170383 22 8 0 -1.015731 -2.046383 -0.454631 23 6 0 0.302347 -1.856778 -0.041930 24 8 0 1.181716 -2.603244 -0.389334 25 1 0 -1.357691 0.354366 1.805973 26 1 0 1.160104 -0.515669 1.515191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9117418 0.6179528 0.4030543 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20318 -19.16354 -19.15222 -19.14997 -10.32789 Alpha occ. eigenvalues -- -10.32544 -10.24932 -10.23007 -10.22736 -10.22327 Alpha occ. eigenvalues -- -10.22033 -10.20760 -10.20670 -10.19314 -1.12462 Alpha occ. eigenvalues -- -1.06071 -1.03480 -1.02172 -0.84792 -0.81040 Alpha occ. eigenvalues -- -0.78865 -0.73070 -0.68620 -0.65807 -0.61594 Alpha occ. eigenvalues -- -0.61284 -0.57001 -0.55370 -0.52744 -0.49581 Alpha occ. eigenvalues -- -0.49251 -0.48200 -0.46822 -0.45901 -0.45529 Alpha occ. eigenvalues -- -0.43833 -0.42932 -0.42331 -0.41560 -0.40436 Alpha occ. eigenvalues -- -0.39373 -0.39142 -0.37743 -0.36732 -0.35712 Alpha occ. eigenvalues -- -0.35243 -0.31889 -0.30053 -0.28865 -0.27609 Alpha occ. eigenvalues -- -0.26069 -0.24178 Alpha virt. eigenvalues -- -0.07447 -0.04507 0.03522 0.04188 0.05847 Alpha virt. eigenvalues -- 0.08742 0.09777 0.10171 0.12433 0.12995 Alpha virt. eigenvalues -- 0.13356 0.15050 0.16785 0.17405 0.17761 Alpha virt. eigenvalues -- 0.18169 0.18613 0.20002 0.20450 0.22841 Alpha virt. eigenvalues -- 0.24666 0.25003 0.25634 0.29530 0.32123 Alpha virt. eigenvalues -- 0.33867 0.35975 0.39026 0.41899 0.43978 Alpha virt. eigenvalues -- 0.46722 0.48048 0.49799 0.50959 0.53193 Alpha virt. eigenvalues -- 0.53463 0.54035 0.55249 0.56394 0.56891 Alpha virt. eigenvalues -- 0.58240 0.59463 0.60204 0.62956 0.64469 Alpha virt. eigenvalues -- 0.65970 0.67991 0.69360 0.69789 0.70639 Alpha virt. eigenvalues -- 0.72502 0.73200 0.76181 0.77737 0.79216 Alpha virt. eigenvalues -- 0.80249 0.80574 0.81738 0.82922 0.83377 Alpha virt. eigenvalues -- 0.84834 0.86132 0.87531 0.88345 0.88795 Alpha virt. eigenvalues -- 0.90249 0.90801 0.93132 0.93640 0.93966 Alpha virt. eigenvalues -- 0.95916 0.97820 0.98971 0.99663 1.01795 Alpha virt. eigenvalues -- 1.03072 1.04030 1.07137 1.07674 1.08610 Alpha virt. eigenvalues -- 1.09394 1.14913 1.15795 1.17026 1.18802 Alpha virt. eigenvalues -- 1.21169 1.22399 1.22995 1.28527 1.31670 Alpha virt. eigenvalues -- 1.34888 1.35694 1.36032 1.37598 1.41120 Alpha virt. eigenvalues -- 1.45202 1.47905 1.49230 1.49573 1.49896 Alpha virt. eigenvalues -- 1.53718 1.57454 1.61983 1.64113 1.66291 Alpha virt. eigenvalues -- 1.69562 1.71070 1.75941 1.76653 1.77136 Alpha virt. eigenvalues -- 1.78168 1.80609 1.80946 1.81597 1.82287 Alpha virt. eigenvalues -- 1.84187 1.85282 1.87997 1.88913 1.91726 Alpha virt. eigenvalues -- 1.92159 1.95088 1.96564 1.97281 2.01335 Alpha virt. eigenvalues -- 2.03708 2.04013 2.05915 2.07248 2.09218 Alpha virt. eigenvalues -- 2.12248 2.12615 2.15052 2.18067 2.19461 Alpha virt. eigenvalues -- 2.22940 2.26703 2.28380 2.29552 2.32274 Alpha virt. eigenvalues -- 2.34913 2.35884 2.36200 2.37480 2.40271 Alpha virt. eigenvalues -- 2.41905 2.43985 2.48832 2.50530 2.54807 Alpha virt. eigenvalues -- 2.60253 2.61597 2.64606 2.66396 2.68425 Alpha virt. eigenvalues -- 2.69947 2.72478 2.76164 2.77890 2.82008 Alpha virt. eigenvalues -- 2.83206 2.90995 2.92969 3.00231 3.02551 Alpha virt. eigenvalues -- 3.10359 3.14503 3.23432 3.75538 4.06784 Alpha virt. eigenvalues -- 4.12064 4.12579 4.19852 4.22465 4.28522 Alpha virt. eigenvalues -- 4.28778 4.36123 4.47347 4.51429 4.53046 Alpha virt. eigenvalues -- 4.68387 4.89421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137089 0.368371 -0.031971 0.005262 0.000320 -0.000017 2 C 0.368371 4.962312 0.542883 -0.037763 -0.023015 0.004568 3 C -0.031971 0.542883 4.866618 0.525148 -0.041195 -0.010707 4 C 0.005262 -0.037763 0.525148 4.884484 0.510726 -0.038282 5 C 0.000320 -0.023015 -0.041195 0.510726 5.108737 0.360132 6 H -0.000017 0.004568 -0.010707 -0.038282 0.360132 0.565036 7 C -0.000008 0.000418 0.004677 -0.031867 0.356083 -0.043300 8 O 0.000000 -0.000001 0.000318 0.000519 -0.060512 0.002503 9 H -0.000000 -0.000000 -0.000003 0.000063 0.007281 -0.000228 10 H -0.000000 0.000020 -0.000054 0.006063 -0.038824 -0.001534 11 H 0.000000 -0.000008 -0.000230 -0.008290 -0.035047 0.002992 12 H -0.000124 0.005445 -0.038213 0.370129 -0.057204 0.004903 13 H -0.007699 -0.057660 0.367574 -0.041430 0.005805 -0.000015 14 H -0.048263 0.363242 -0.041361 -0.012272 0.006997 0.005833 15 H 0.359684 -0.029801 0.002152 -0.000109 0.000025 -0.000001 16 H 0.373088 -0.038009 -0.005012 0.000169 0.000022 0.000002 17 H 0.361319 -0.027968 -0.001837 -0.000205 -0.000004 0.000001 18 C 0.001052 -0.016522 -0.022141 -0.018867 0.113745 -0.018528 19 C -0.007578 0.103292 -0.010591 -0.023965 -0.021479 -0.006615 20 C -0.001922 0.000706 0.000884 0.000206 0.000020 0.000725 21 O -0.007893 -0.000977 0.000183 0.000003 0.000007 -0.000003 22 O -0.000021 -0.002120 -0.000012 -0.000055 -0.001494 0.001566 23 C 0.000019 -0.000048 0.000226 0.001284 0.000061 -0.001157 24 O 0.000000 0.000017 -0.000001 0.000197 -0.001151 -0.000206 25 H -0.001061 -0.008198 -0.003747 -0.000266 0.000973 -0.000054 26 H -0.000017 0.000762 -0.000263 -0.005699 -0.018107 0.002188 7 8 9 10 11 12 1 C -0.000008 0.000000 -0.000000 -0.000000 0.000000 -0.000124 2 C 0.000418 -0.000001 -0.000000 0.000020 -0.000008 0.005445 3 C 0.004677 0.000318 -0.000003 -0.000054 -0.000230 -0.038213 4 C -0.031867 0.000519 0.000063 0.006063 -0.008290 0.370129 5 C 0.356083 -0.060512 0.007281 -0.038824 -0.035047 -0.057204 6 H -0.043300 0.002503 -0.000228 -0.001534 0.002992 0.004903 7 C 4.888696 0.243461 -0.022325 0.357393 0.350348 -0.010472 8 O 0.243461 8.245992 0.235649 -0.032506 -0.037646 0.012618 9 H -0.022325 0.235649 0.383339 -0.004587 -0.002217 -0.000437 10 H 0.357393 -0.032506 -0.004587 0.568047 -0.048358 0.000407 11 H 0.350348 -0.037646 -0.002217 -0.048358 0.632192 0.000381 12 H -0.010472 0.012618 -0.000437 0.000407 0.000381 0.554319 13 H -0.000129 -0.000001 -0.000000 0.000003 -0.000000 -0.006776 14 H -0.000020 -0.000000 0.000000 -0.000002 -0.000003 -0.000019 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000003 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000007 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.007195 -0.004509 0.000186 -0.006590 0.001366 0.000484 19 C 0.001532 0.000056 0.000001 0.000292 -0.000034 -0.000192 20 C -0.000004 -0.000001 0.000000 0.000008 -0.000001 0.000005 21 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O -0.000004 -0.000000 0.000000 0.000163 -0.000000 -0.000000 23 C -0.002015 -0.000260 0.000009 0.001208 0.000048 -0.000015 24 O -0.008593 0.000053 0.000004 0.020921 0.000099 -0.000001 25 H -0.000020 -0.000002 0.000000 -0.000005 0.000000 -0.000015 26 H -0.004322 0.013545 -0.000497 -0.000415 0.000507 0.000481 13 14 15 16 17 18 1 C -0.007699 -0.048263 0.359684 0.373088 0.361319 0.001052 2 C -0.057660 0.363242 -0.029801 -0.038009 -0.027968 -0.016522 3 C 0.367574 -0.041361 0.002152 -0.005012 -0.001837 -0.022141 4 C -0.041430 -0.012272 -0.000109 0.000169 -0.000205 -0.018867 5 C 0.005805 0.006997 0.000025 0.000022 -0.000004 0.113745 6 H -0.000015 0.005833 -0.000001 0.000002 0.000001 -0.018528 7 C -0.000129 -0.000020 -0.000000 0.000000 0.000000 -0.007195 8 O -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.004509 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000186 10 H 0.000003 -0.000002 -0.000000 0.000000 0.000000 -0.006590 11 H -0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.001366 12 H -0.006776 -0.000019 0.000003 -0.000007 0.000000 0.000484 13 H 0.591403 0.005501 0.000021 0.005680 0.000319 -0.000148 14 H 0.005501 0.575416 -0.001171 0.004475 -0.001702 -0.007589 15 H 0.000021 -0.001171 0.501281 -0.024149 -0.027603 0.000291 16 H 0.005680 0.004475 -0.024149 0.557700 -0.028224 -0.000031 17 H 0.000319 -0.001702 -0.027603 -0.028224 0.556217 -0.000025 18 C -0.000148 -0.007589 0.000291 -0.000031 -0.000025 5.389093 19 C 0.000177 -0.016523 -0.005354 -0.001106 0.001076 0.366988 20 C -0.000014 -0.001950 0.000806 -0.000010 0.000117 -0.029712 21 O -0.000001 -0.000669 0.019872 0.000103 -0.000016 0.003751 22 O -0.000000 0.003143 0.000152 -0.000000 -0.000000 -0.097018 23 C 0.000003 0.000913 0.000006 0.000001 -0.000002 0.325723 24 O -0.000000 -0.000034 0.000000 0.000000 0.000000 -0.074650 25 H 0.000543 0.001664 0.000639 0.000885 -0.000007 -0.030448 26 H 0.000000 -0.000056 -0.000005 -0.000001 0.000000 0.359256 19 20 21 22 23 24 1 C -0.007578 -0.001922 -0.007893 -0.000021 0.000019 0.000000 2 C 0.103292 0.000706 -0.000977 -0.002120 -0.000048 0.000017 3 C -0.010591 0.000884 0.000183 -0.000012 0.000226 -0.000001 4 C -0.023965 0.000206 0.000003 -0.000055 0.001284 0.000197 5 C -0.021479 0.000020 0.000007 -0.001494 0.000061 -0.001151 6 H -0.006615 0.000725 -0.000003 0.001566 -0.001157 -0.000206 7 C 0.001532 -0.000004 0.000000 -0.000004 -0.002015 -0.008593 8 O 0.000056 -0.000001 0.000000 -0.000000 -0.000260 0.000053 9 H 0.000001 0.000000 -0.000000 0.000000 0.000009 0.000004 10 H 0.000292 0.000008 0.000000 0.000163 0.001208 0.020921 11 H -0.000034 -0.000001 -0.000000 -0.000000 0.000048 0.000099 12 H -0.000192 0.000005 -0.000000 -0.000000 -0.000015 -0.000001 13 H 0.000177 -0.000014 -0.000001 -0.000000 0.000003 -0.000000 14 H -0.016523 -0.001950 -0.000669 0.003143 0.000913 -0.000034 15 H -0.005354 0.000806 0.019872 0.000152 0.000006 0.000000 16 H -0.001106 -0.000010 0.000103 -0.000000 0.000001 0.000000 17 H 0.001076 0.000117 -0.000016 -0.000000 -0.000002 0.000000 18 C 0.366988 -0.029712 0.003751 -0.097018 0.325723 -0.074650 19 C 5.370824 0.339825 -0.074232 -0.099434 -0.030155 0.003649 20 C 0.339825 4.329273 0.578451 0.216729 -0.026934 0.000248 21 O -0.074232 0.578451 8.001436 -0.062125 0.000178 -0.000026 22 O -0.099434 0.216729 -0.062125 8.341644 0.226401 -0.062736 23 C -0.030155 -0.026934 0.000178 0.226401 4.336519 0.574336 24 O 0.003649 0.000248 -0.000026 -0.062736 0.574336 8.006521 25 H 0.365502 -0.030857 -0.000133 0.002624 0.004099 -0.000036 26 H -0.027955 0.003644 -0.000029 0.002360 -0.029618 0.000173 25 26 1 C -0.001061 -0.000017 2 C -0.008198 0.000762 3 C -0.003747 -0.000263 4 C -0.000266 -0.005699 5 C 0.000973 -0.018107 6 H -0.000054 0.002188 7 C -0.000020 -0.004322 8 O -0.000002 0.013545 9 H 0.000000 -0.000497 10 H -0.000005 -0.000415 11 H 0.000000 0.000507 12 H -0.000015 0.000481 13 H 0.000543 0.000000 14 H 0.001664 -0.000056 15 H 0.000639 -0.000005 16 H 0.000885 -0.000001 17 H -0.000007 0.000000 18 C -0.030448 0.359256 19 C 0.365502 -0.027955 20 C -0.030857 0.003644 21 O -0.000133 -0.000029 22 O 0.002624 0.002360 23 C 0.004099 -0.029618 24 O -0.000036 0.000173 25 H 0.523217 -0.002446 26 H -0.002446 0.505641 Mulliken charges: 1 1 C -0.499630 2 C -0.109945 3 C -0.103324 4 C -0.085186 5 C -0.172903 6 H 0.170199 7 C -0.072333 8 O -0.619276 9 H 0.403761 10 H 0.178350 11 H 0.143899 12 H 0.164302 13 H 0.136843 14 H 0.164450 15 H 0.203261 16 H 0.154424 17 H 0.168545 18 C -0.227962 19 C -0.228003 20 C 0.619760 21 O -0.457879 22 O -0.469761 23 C 0.619171 24 O -0.458782 25 H 0.177149 26 H 0.200871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026601 2 C 0.054505 3 C 0.033519 4 C 0.079116 5 C -0.002704 7 C 0.249916 8 O -0.215515 18 C -0.027091 19 C -0.050854 20 C 0.619760 21 O -0.457879 22 O -0.469761 23 C 0.619171 24 O -0.458782 Electronic spatial extent (au): = 2752.1240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8634 Y= 4.2927 Z= 0.6068 Tot= 5.1956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.3376 YY= -89.5712 ZZ= -78.5788 XY= -6.2621 XZ= -1.0450 YZ= -2.7049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8249 YY= -7.4087 ZZ= 3.5837 XY= -6.2621 XZ= -1.0450 YZ= -2.7049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 101.2115 YYY= 19.2112 ZZZ= 1.2013 XYY= -8.3135 XXY= 12.7075 XXZ= -1.1594 XZZ= 0.2130 YZZ= -5.8289 YYZ= 14.5033 XYZ= -2.1308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1682.7625 YYYY= -1342.1626 ZZZZ= -234.3093 XXXY= -74.2451 XXXZ= 41.5965 YYYX= 25.3574 YYYZ= 4.9018 ZZZX= 7.2601 ZZZY= 9.7185 XXYY= -567.0499 XXZZ= -345.9240 YYZZ= -258.1838 XXYZ= -11.9985 YYXZ= 5.6696 ZZXY= -1.6310 N-N= 9.177523376878D+02 E-N=-3.443279944731D+03 KE= 6.828778209348D+02 B after Tr= -0.062142 -0.022749 0.014811 Rot= 0.999983 -0.000820 -0.004711 0.003378 Ang= -0.67 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 C,5,B6,4,A5,3,D4,0 O,7,B7,5,A6,4,D5,0 H,8,B8,7,A7,5,D6,0 H,7,B9,5,A8,4,D7,0 H,7,B10,5,A9,4,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 C,2,B17,1,A16,15,D15,0 C,18,B18,2,A17,1,D16,0 C,19,B19,18,A18,2,D17,0 O,20,B20,19,A19,18,D18,0 O,20,B21,19,A20,18,D19,0 C,18,B22,19,A21,20,D20,0 O,23,B23,18,A22,19,D21,0 H,19,B24,18,A23,23,D22,0 H,18,B25,19,A24,20,D23,0 Variables: B1=1.50142043 B2=1.3920874 B3=1.39795121 B4=1.39555573 B5=1.08758015 B6=1.50468871 B7=1.42490051 B8=0.96883212 B9=1.09792394 B10=1.10474555 B11=1.0871084 B12=1.08956636 B13=1.08728424 B14=1.09538812 B15=1.09517453 B16=1.09912957 B17=3.06103329 B18=1.40144366 B19=1.47271258 B20=1.20407609 B21=1.40462463 B22=1.48476931 B23=1.20465406 B24=1.08024218 B25=1.08155574 A1=122.9472136 A2=123.53783822 A3=123.03108862 A4=118.7969157 A5=121.35770502 A6=108.65354311 A7=107.79114442 A8=109.15760732 A9=108.82242489 A10=118.32221424 A11=117.75030615 A12=115.03402481 A13=110.88717909 A14=111.68043513 A15=110.18988228 A16=133.24923649 A17=45.95037702 A18=107.69129153 A19=130.99804116 A20=107.91146946 A21=106.5990618 A22=130.30473097 A23=126.3680032 A24=126.08801805 D1=174.78114356 D2=0.33576817 D3=34.62990236 D4=-174.04733254 D5=36.89099472 D6=175.80307452 D7=158.86493152 D8=-84.08746099 D9=-166.46161625 D10=6.28596614 D11=-157.11245737 D12=-144.56926784 D13=-22.74495147 D14=97.25762763 D15=-34.17224972 D16=-0.56785873 D17=102.57235552 D18=175.34619506 D19=-5.66273382 D20=0.10816487 D21=-175.85200527 D22=152.53955895 D23=-148.5831177 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ\\C10H12O4 D-A Exo TS\\0,1\C,-0.018504488,-0.0104103359,-0.00112 17658\C,0.010207764,-0.0360564658,1.499805016\C,1.1926731391,-0.049363 1993,2.2343156737\C,1.2364306445,0.032796598,3.6291642764\C,0.09188847 47,0.1296637158,4.4217649211\H,-0.8084128967,-0.3936915244,4.108097379 2\C,0.1845943211,0.3488176273,5.9075190447\O,1.2767553907,1.2250270336 ,6.1716832759\H,1.2840838856,1.4106202669,7.1225445309\H,-0.7648024249 ,0.7640205912,6.2704092321\H,0.3313234541,-0.6274483699,6.4033395687\H ,2.1922976651,0.2395467121,4.1039034678\H,2.1294647856,0.0649200439,1. 6897832145\H,-0.8886564793,-0.4267133203,1.970567506\H,-0.8593231393,0 .5897271489,-0.3654487259\H,0.9124002945,0.389615618,-0.4168172981\H,- 0.1567193813,-1.0270669964,-0.3953192993\C,-0.7252553245,2.0178627788, 3.6469972704\C,-0.7358732755,2.0268935106,2.2456229279\C,-2.1305909792 ,1.8489137646,1.8074813029\O,-2.6217629848,1.8676083371,0.708299876\O, -2.913904606,1.6056636105,2.9477529643\C,-2.1326844285,1.8290462762,4. 0806233301\O,-2.6138604777,1.8244048202,5.1849962109\H,-0.0279764949,2 .5296203012,1.6029168599\H,-0.0394889278,2.5616885032,4.2824033158\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-689.1006528\RMSD=3.407e-09\RMSF=1 .113e-05\Dipole=1.886254,-0.6089254,0.4996728\Quadrupole=-7.2644193,2. 4650204,4.7993989,2.6913363,-0.7690967,0.5576098\PG=C01 [X(C10H12O4)]\ \@ The archive entry for this job was punched. THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 3 hours 21 minutes 56.1 seconds. Elapsed time: 0 days 0 hours 16 minutes 57.1 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:25:06 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-13362/556234/Gau-11246.chk" ------------------- C10H12O4 D-A Exo TS ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.018504488,-0.0104103359,-0.0011217658 C,0,0.010207764,-0.0360564658,1.499805016 C,0,1.1926731391,-0.0493631993,2.2343156737 C,0,1.2364306445,0.032796598,3.6291642764 C,0,0.0918884747,0.1296637158,4.4217649211 H,0,-0.8084128967,-0.3936915244,4.1080973792 C,0,0.1845943211,0.3488176273,5.9075190447 O,0,1.2767553907,1.2250270336,6.1716832759 H,0,1.2840838856,1.4106202669,7.1225445309 H,0,-0.7648024249,0.7640205912,6.2704092321 H,0,0.3313234541,-0.6274483699,6.4033395687 H,0,2.1922976651,0.2395467121,4.1039034678 H,0,2.1294647856,0.0649200439,1.6897832145 H,0,-0.8886564793,-0.4267133203,1.970567506 H,0,-0.8593231393,0.5897271489,-0.3654487259 H,0,0.9124002945,0.389615618,-0.4168172981 H,0,-0.1567193813,-1.0270669964,-0.3953192993 C,0,-0.7252553245,2.0178627788,3.6469972704 C,0,-0.7358732755,2.0268935106,2.2456229279 C,0,-2.1305909792,1.8489137646,1.8074813029 O,0,-2.6217629848,1.8676083371,0.708299876 O,0,-2.913904606,1.6056636105,2.9477529643 C,0,-2.1326844285,1.8290462762,4.0806233301 O,0,-2.6138604777,1.8244048202,5.1849962109 H,0,-0.0279764949,2.5296203012,1.6029168599 H,0,-0.0394889278,2.5616885032,4.2824033158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5014 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3921 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.317 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.398 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5047 calculate D2E/DX2 analytically ! ! R14 R(5,18) 2.1985 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4249 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(7,11) 1.1047 calculate D2E/DX2 analytically ! ! R18 R(8,9) 0.9688 calculate D2E/DX2 analytically ! ! R19 R(10,24) 2.392 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4014 calculate D2E/DX2 analytically ! ! R21 R(18,23) 1.4848 calculate D2E/DX2 analytically ! ! R22 R(18,26) 1.0816 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4727 calculate D2E/DX2 analytically ! ! R24 R(19,25) 1.0802 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2041 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4046 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.3941 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.2047 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.8872 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.6804 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.1899 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.0322 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 106.9152 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.9756 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9472 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.034 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 107.4824 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 118.0561 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 96.4413 calculate D2E/DX2 analytically ! ! A12 A(14,2,19) 85.0855 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.5378 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 117.7503 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 117.748 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.0311 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 118.3222 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 117.3807 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.7969 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 121.3577 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 99.4564 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 113.9456 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 90.2277 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 104.2282 calculate D2E/DX2 analytically ! ! A25 A(5,7,8) 108.6535 calculate D2E/DX2 analytically ! ! A26 A(5,7,10) 109.1576 calculate D2E/DX2 analytically ! ! A27 A(5,7,11) 108.8224 calculate D2E/DX2 analytically ! ! A28 A(8,7,10) 111.652 calculate D2E/DX2 analytically ! ! A29 A(8,7,11) 111.0023 calculate D2E/DX2 analytically ! ! A30 A(10,7,11) 107.4995 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 107.7911 calculate D2E/DX2 analytically ! ! A32 A(7,10,24) 133.3233 calculate D2E/DX2 analytically ! ! A33 A(5,18,19) 111.1459 calculate D2E/DX2 analytically ! ! A34 A(5,18,23) 98.0584 calculate D2E/DX2 analytically ! ! A35 A(5,18,26) 89.378 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 106.5991 calculate D2E/DX2 analytically ! ! A37 A(19,18,26) 126.088 calculate D2E/DX2 analytically ! ! A38 A(23,18,26) 119.5639 calculate D2E/DX2 analytically ! ! A39 A(2,19,18) 108.2819 calculate D2E/DX2 analytically ! ! A40 A(2,19,20) 95.8304 calculate D2E/DX2 analytically ! ! A41 A(2,19,25) 90.6778 calculate D2E/DX2 analytically ! ! A42 A(18,19,20) 107.6913 calculate D2E/DX2 analytically ! ! A43 A(18,19,25) 126.368 calculate D2E/DX2 analytically ! ! A44 A(20,19,25) 119.9897 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 130.998 calculate D2E/DX2 analytically ! ! A46 A(19,20,22) 107.9115 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 121.083 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 108.628 calculate D2E/DX2 analytically ! ! A49 A(18,23,22) 108.3145 calculate D2E/DX2 analytically ! ! A50 A(18,23,24) 130.3047 calculate D2E/DX2 analytically ! ! A51 A(22,23,24) 121.3666 calculate D2E/DX2 analytically ! ! A52 A(10,24,23) 96.254 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -144.5693 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 58.3183 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,19) -34.4311 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -22.745 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,14) -179.8574 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,19) 87.3933 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 97.2576 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,14) -59.8548 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,19) -152.6042 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 174.7811 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 6.286 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -28.754 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,13) 162.7509 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,4) 59.0957 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,13) -109.3995 calculate D2E/DX2 analytically ! ! D16 D(1,2,19,18) 179.5664 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,20) 68.7459 calculate D2E/DX2 analytically ! ! D18 D(1,2,19,25) -51.4983 calculate D2E/DX2 analytically ! ! D19 D(3,2,19,18) -52.8886 calculate D2E/DX2 analytically ! ! D20 D(3,2,19,20) -163.7091 calculate D2E/DX2 analytically ! ! D21 D(3,2,19,25) 76.0468 calculate D2E/DX2 analytically ! ! D22 D(14,2,19,18) 64.8451 calculate D2E/DX2 analytically ! ! D23 D(14,2,19,20) -45.9754 calculate D2E/DX2 analytically ! ! D24 D(14,2,19,25) -166.2196 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.3358 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) -166.4616 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) 168.8312 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,12) 2.0338 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 34.6299 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) -174.0473 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,18) -60.8878 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) -158.4565 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,7) -7.1338 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,18) 106.0257 calculate D2E/DX2 analytically ! ! D35 D(4,5,7,8) 36.891 calculate D2E/DX2 analytically ! ! D36 D(4,5,7,10) 158.8649 calculate D2E/DX2 analytically ! ! D37 D(4,5,7,11) -84.0875 calculate D2E/DX2 analytically ! ! D38 D(6,5,7,8) -170.5047 calculate D2E/DX2 analytically ! ! D39 D(6,5,7,10) -48.5308 calculate D2E/DX2 analytically ! ! D40 D(6,5,7,11) 68.5168 calculate D2E/DX2 analytically ! ! D41 D(18,5,7,8) -73.7804 calculate D2E/DX2 analytically ! ! D42 D(18,5,7,10) 48.1935 calculate D2E/DX2 analytically ! ! D43 D(18,5,7,11) 165.2411 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,19) 47.5853 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,23) 158.9383 calculate D2E/DX2 analytically ! ! D46 D(4,5,18,26) -81.2727 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) -71.6902 calculate D2E/DX2 analytically ! ! D48 D(6,5,18,23) 39.6629 calculate D2E/DX2 analytically ! ! D49 D(6,5,18,26) 159.4519 calculate D2E/DX2 analytically ! ! D50 D(7,5,18,19) 173.4927 calculate D2E/DX2 analytically ! ! D51 D(7,5,18,23) -75.1543 calculate D2E/DX2 analytically ! ! D52 D(7,5,18,26) 44.6347 calculate D2E/DX2 analytically ! ! D53 D(5,7,8,9) 175.8031 calculate D2E/DX2 analytically ! ! D54 D(10,7,8,9) 55.361 calculate D2E/DX2 analytically ! ! D55 D(11,7,8,9) -64.5697 calculate D2E/DX2 analytically ! ! D56 D(5,7,10,24) -17.2531 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,24) 102.8935 calculate D2E/DX2 analytically ! ! D58 D(11,7,10,24) -135.1356 calculate D2E/DX2 analytically ! ! D59 D(7,10,24,23) -3.6581 calculate D2E/DX2 analytically ! ! D60 D(5,18,19,2) 3.3275 calculate D2E/DX2 analytically ! ! D61 D(5,18,19,20) 105.8998 calculate D2E/DX2 analytically ! ! D62 D(5,18,19,25) -101.6688 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,2) -102.4642 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,20) 0.1082 calculate D2E/DX2 analytically ! ! D65 D(23,18,19,25) 152.5396 calculate D2E/DX2 analytically ! ! D66 D(26,18,19,2) 108.8445 calculate D2E/DX2 analytically ! ! D67 D(26,18,19,20) -148.5831 calculate D2E/DX2 analytically ! ! D68 D(26,18,19,25) 3.8483 calculate D2E/DX2 analytically ! ! D69 D(5,18,23,22) -109.4491 calculate D2E/DX2 analytically ! ! D70 D(5,18,23,24) 69.1624 calculate D2E/DX2 analytically ! ! D71 D(19,18,23,22) 5.5365 calculate D2E/DX2 analytically ! ! D72 D(19,18,23,24) -175.852 calculate D2E/DX2 analytically ! ! D73 D(26,18,23,22) 156.6686 calculate D2E/DX2 analytically ! ! D74 D(26,18,23,24) -24.7199 calculate D2E/DX2 analytically ! ! D75 D(2,19,20,21) -73.3356 calculate D2E/DX2 analytically ! ! D76 D(2,19,20,22) 105.6554 calculate D2E/DX2 analytically ! ! D77 D(18,19,20,21) 175.3462 calculate D2E/DX2 analytically ! ! D78 D(18,19,20,22) -5.6627 calculate D2E/DX2 analytically ! ! D79 D(25,19,20,21) 20.8311 calculate D2E/DX2 analytically ! ! D80 D(25,19,20,22) -160.1778 calculate D2E/DX2 analytically ! ! D81 D(19,20,22,23) 9.2172 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -171.6719 calculate D2E/DX2 analytically ! ! D83 D(20,22,23,18) -9.1762 calculate D2E/DX2 analytically ! ! D84 D(20,22,23,24) 172.0639 calculate D2E/DX2 analytically ! ! D85 D(18,23,24,10) -35.8675 calculate D2E/DX2 analytically ! ! D86 D(22,23,24,10) 142.5887 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 -0.018504 -0.010410 -0.001122 2 6 0 0.010208 -0.036056 1.499805 3 6 0 1.192673 -0.049363 2.234316 4 6 0 1.236431 0.032797 3.629164 5 6 0 0.091888 0.129664 4.421765 6 1 0 -0.808413 -0.393692 4.108097 7 6 0 0.184594 0.348818 5.907519 8 8 0 1.276755 1.225027 6.171683 9 1 0 1.284084 1.410620 7.122545 10 1 0 -0.764802 0.764021 6.270409 11 1 0 0.331323 -0.627448 6.403340 12 1 0 2.192298 0.239547 4.103903 13 1 0 2.129465 0.064920 1.689783 14 1 0 -0.888656 -0.426713 1.970568 15 1 0 -0.859323 0.589727 -0.365449 16 1 0 0.912400 0.389616 -0.416817 17 1 0 -0.156719 -1.027067 -0.395319 18 6 0 -0.725255 2.017863 3.646997 19 6 0 -0.735873 2.026894 2.245623 20 6 0 -2.130591 1.848914 1.807481 21 8 0 -2.621763 1.867608 0.708300 22 8 0 -2.913905 1.605664 2.947753 23 6 0 -2.132684 1.829046 4.080623 24 8 0 -2.613860 1.824405 5.184996 25 1 0 -0.027976 2.529620 1.602917 26 1 0 -0.039489 2.561689 4.282403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501420 0.000000 3 C 2.542764 1.392087 0.000000 4 C 3.841316 2.458157 1.397951 0.000000 5 C 4.426481 2.927795 2.455344 1.395556 0.000000 6 H 4.201969 2.757033 2.762963 2.143048 1.087580 7 C 5.923034 4.427921 3.829777 2.529255 1.504689 8 O 6.427093 5.002092 4.139324 2.808459 2.380324 9 H 7.379884 5.943975 5.102420 3.755579 3.218135 10 H 6.363081 4.898921 4.558877 3.393493 2.133967 11 H 6.443620 4.949496 4.296145 2.991854 2.134757 12 H 4.669192 3.408636 2.139644 1.087108 2.127165 13 H 2.734704 2.130150 1.089566 2.135355 3.408758 14 H 2.195001 1.087284 2.131640 2.734609 2.698035 15 H 1.095388 2.151014 3.373114 4.545249 4.902436 16 H 1.095175 2.160692 2.701807 4.074590 4.914539 17 H 1.099130 2.145102 3.113157 4.388695 4.960255 18 C 4.233457 3.061033 3.153972 2.790881 2.198473 19 C 3.116583 2.317033 2.833772 3.127394 3.003375 20 C 3.345002 2.868937 3.850939 4.237174 3.837931 21 O 3.287429 3.343305 4.533589 5.175291 4.916724 22 O 4.437443 3.652702 4.484650 4.490380 3.658699 23 C 4.951162 3.838127 4.242084 3.844641 2.820107 24 O 6.082618 4.891593 5.167903 4.522744 3.282643 25 H 3.004128 2.568032 2.922295 3.455218 3.704060 26 H 4.996471 3.807046 3.539841 2.906886 2.439555 6 7 8 9 10 6 H 0.000000 7 C 2.185246 0.000000 8 O 3.350606 1.424901 0.000000 9 H 4.089129 1.952585 0.968832 0.000000 10 H 2.453119 1.097924 2.095288 2.311311 0.000000 11 H 2.573282 1.104746 2.092647 2.361934 1.776330 12 H 3.066802 2.701082 2.466800 3.362805 3.703142 13 H 3.832714 4.653216 4.707482 5.660431 5.463301 14 H 2.139290 4.153661 5.006658 5.885530 4.463387 15 H 4.580646 6.363798 6.906557 7.831865 6.638819 16 H 4.904041 6.366207 6.651241 7.617255 6.904505 17 H 4.594195 6.460288 7.088886 8.033462 6.928903 18 C 2.456649 2.953557 3.318234 4.060248 2.907916 19 C 3.055046 4.131910 4.484151 5.314545 4.218363 20 C 3.474229 4.941729 5.571849 6.332614 4.791670 21 O 4.467699 6.100348 6.742397 7.523763 5.966847 22 O 3.126806 4.465487 5.300966 5.923684 4.045621 23 C 2.587472 3.301273 4.044954 4.593764 2.792945 24 O 3.056027 3.245111 4.058287 4.372560 2.391977 25 H 3.928201 4.830185 4.927262 5.782729 5.044377 26 H 3.058741 2.754635 2.662432 3.338144 2.776663 11 12 13 14 15 11 H 0.000000 12 H 3.082582 0.000000 13 H 5.092180 2.421243 0.000000 14 H 4.601968 3.806219 3.070765 0.000000 15 H 6.979660 5.423110 3.665004 2.547741 0.000000 16 H 6.920015 4.700806 2.454473 3.099968 1.783728 17 H 6.827858 5.231175 3.281269 2.548250 1.763113 18 C 3.963767 3.447214 3.974179 2.968681 4.261135 19 C 5.046885 3.901538 3.516882 2.473699 2.983016 20 C 5.771941 5.152765 4.620017 2.597591 2.814835 21 O 6.883277 6.111946 5.175631 3.140205 2.427367 22 O 5.240169 5.410754 5.421435 3.031019 4.028739 23 C 4.183385 4.607876 5.195592 3.329924 4.787997 24 O 4.021200 5.174910 6.149100 4.286772 5.950653 25 H 5.756756 4.053269 3.276713 3.100943 2.885964 26 H 3.847917 3.225690 4.202367 3.872495 5.115006 16 17 18 19 20 16 H 0.000000 17 H 1.774956 0.000000 18 C 4.674152 5.092657 0.000000 19 C 3.533564 4.078807 1.401444 0.000000 20 C 4.041887 4.125502 2.321062 1.472713 0.000000 21 O 3.992576 3.958985 3.500751 2.438301 1.204076 22 O 5.238293 5.070451 2.334317 2.326852 1.404625 23 C 5.618850 5.665323 1.484769 2.314617 2.273230 24 O 6.772994 6.731148 2.443296 3.493959 3.412002 25 H 3.089216 4.081611 2.219540 1.080242 2.219503 26 H 5.263712 5.896948 1.081556 2.217979 3.317528 21 22 23 24 25 21 O 0.000000 22 O 2.273568 0.000000 23 C 3.407822 1.394131 0.000000 24 O 4.476912 2.267847 1.204654 0.000000 25 H 2.822468 3.315247 3.325602 4.473859 0.000000 26 H 4.463642 3.310218 2.226869 2.825889 2.679703 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -2.756193 2.030738 -0.257702 2 6 0 -1.332228 1.592565 -0.443694 3 6 0 -0.245104 2.349754 -0.016219 4 6 0 1.079388 1.908246 -0.087340 5 6 0 1.439287 0.662309 -0.602791 6 1 0 0.865639 0.252382 -1.430872 7 6 0 2.859862 0.170116 -0.541148 8 8 0 3.435878 0.593711 0.691375 9 1 0 4.325717 0.214742 0.747987 10 1 0 2.866699 -0.923614 -0.636778 11 1 0 3.417516 0.582264 -1.401160 12 1 0 1.836810 2.458382 0.465351 13 1 0 -0.449846 3.248078 0.565373 14 1 0 -1.172453 0.875507 -1.245247 15 1 0 -3.405756 1.172200 -0.055576 16 1 0 -2.853816 2.752761 0.559952 17 1 0 -3.130024 2.505439 -1.175850 18 6 0 0.356035 -0.636336 0.801976 19 6 0 -0.967436 -0.206944 0.969579 20 6 0 -1.838202 -1.146601 0.243153 21 8 0 -3.038043 -1.216491 0.170383 22 8 0 -1.015731 -2.046383 -0.454631 23 6 0 0.302347 -1.856778 -0.041930 24 8 0 1.181716 -2.603244 -0.389334 25 1 0 -1.357691 0.354366 1.805973 26 1 0 1.160104 -0.515669 1.515191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9117418 0.6179528 0.4030543 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 917.7523376878 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556234/Gau-11246.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) = -689.100652777 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 234 NOA= 52 NOB= 52 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 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=390758434. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 2.25D+02 9.75D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 5.36D+01 1.23D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 4.87D-01 1.05D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.93D-03 7.50D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 4.00D-06 2.78D-04. 66 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 4.50D-09 6.93D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 4.21D-12 1.80D-07. 2 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 3.52D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 461 with 81 vectors. Isotropic polarizability for W= 0.000000 124.93 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20318 -19.16354 -19.15222 -19.14997 -10.32789 Alpha occ. eigenvalues -- -10.32544 -10.24932 -10.23007 -10.22736 -10.22327 Alpha occ. eigenvalues -- -10.22033 -10.20760 -10.20670 -10.19314 -1.12462 Alpha occ. eigenvalues -- -1.06071 -1.03480 -1.02172 -0.84792 -0.81040 Alpha occ. eigenvalues -- -0.78865 -0.73070 -0.68620 -0.65807 -0.61594 Alpha occ. eigenvalues -- -0.61284 -0.57001 -0.55370 -0.52744 -0.49581 Alpha occ. eigenvalues -- -0.49251 -0.48200 -0.46822 -0.45901 -0.45529 Alpha occ. eigenvalues -- -0.43833 -0.42932 -0.42331 -0.41560 -0.40436 Alpha occ. eigenvalues -- -0.39373 -0.39142 -0.37743 -0.36732 -0.35712 Alpha occ. eigenvalues -- -0.35243 -0.31889 -0.30053 -0.28865 -0.27609 Alpha occ. eigenvalues -- -0.26069 -0.24178 Alpha virt. eigenvalues -- -0.07447 -0.04507 0.03522 0.04188 0.05847 Alpha virt. eigenvalues -- 0.08742 0.09777 0.10171 0.12433 0.12995 Alpha virt. eigenvalues -- 0.13356 0.15050 0.16785 0.17405 0.17761 Alpha virt. eigenvalues -- 0.18169 0.18613 0.20002 0.20450 0.22841 Alpha virt. eigenvalues -- 0.24666 0.25003 0.25634 0.29530 0.32123 Alpha virt. eigenvalues -- 0.33867 0.35975 0.39026 0.41899 0.43978 Alpha virt. eigenvalues -- 0.46722 0.48048 0.49799 0.50959 0.53193 Alpha virt. eigenvalues -- 0.53463 0.54035 0.55249 0.56394 0.56891 Alpha virt. eigenvalues -- 0.58240 0.59463 0.60204 0.62956 0.64469 Alpha virt. eigenvalues -- 0.65970 0.67991 0.69360 0.69789 0.70639 Alpha virt. eigenvalues -- 0.72502 0.73200 0.76181 0.77737 0.79216 Alpha virt. eigenvalues -- 0.80249 0.80574 0.81738 0.82922 0.83377 Alpha virt. eigenvalues -- 0.84834 0.86132 0.87531 0.88345 0.88795 Alpha virt. eigenvalues -- 0.90249 0.90801 0.93132 0.93640 0.93966 Alpha virt. eigenvalues -- 0.95916 0.97820 0.98971 0.99663 1.01795 Alpha virt. eigenvalues -- 1.03072 1.04030 1.07137 1.07674 1.08610 Alpha virt. eigenvalues -- 1.09394 1.14913 1.15795 1.17026 1.18802 Alpha virt. eigenvalues -- 1.21169 1.22399 1.22995 1.28527 1.31670 Alpha virt. eigenvalues -- 1.34888 1.35694 1.36032 1.37598 1.41120 Alpha virt. eigenvalues -- 1.45202 1.47905 1.49230 1.49573 1.49896 Alpha virt. eigenvalues -- 1.53718 1.57454 1.61983 1.64113 1.66291 Alpha virt. eigenvalues -- 1.69562 1.71070 1.75941 1.76653 1.77136 Alpha virt. eigenvalues -- 1.78168 1.80609 1.80946 1.81597 1.82287 Alpha virt. eigenvalues -- 1.84187 1.85282 1.87997 1.88913 1.91726 Alpha virt. eigenvalues -- 1.92159 1.95088 1.96564 1.97281 2.01335 Alpha virt. eigenvalues -- 2.03708 2.04013 2.05915 2.07248 2.09218 Alpha virt. eigenvalues -- 2.12248 2.12616 2.15052 2.18067 2.19461 Alpha virt. eigenvalues -- 2.22940 2.26703 2.28380 2.29552 2.32274 Alpha virt. eigenvalues -- 2.34913 2.35884 2.36200 2.37480 2.40271 Alpha virt. eigenvalues -- 2.41905 2.43985 2.48832 2.50530 2.54807 Alpha virt. eigenvalues -- 2.60253 2.61597 2.64606 2.66396 2.68425 Alpha virt. eigenvalues -- 2.69947 2.72478 2.76164 2.77890 2.82008 Alpha virt. eigenvalues -- 2.83206 2.90995 2.92969 3.00231 3.02551 Alpha virt. eigenvalues -- 3.10359 3.14503 3.23432 3.75538 4.06784 Alpha virt. eigenvalues -- 4.12064 4.12579 4.19852 4.22465 4.28522 Alpha virt. eigenvalues -- 4.28778 4.36123 4.47347 4.51429 4.53046 Alpha virt. eigenvalues -- 4.68387 4.89421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137089 0.368371 -0.031971 0.005262 0.000320 -0.000017 2 C 0.368371 4.962312 0.542884 -0.037763 -0.023015 0.004568 3 C -0.031971 0.542884 4.866617 0.525148 -0.041195 -0.010707 4 C 0.005262 -0.037763 0.525148 4.884484 0.510726 -0.038282 5 C 0.000320 -0.023015 -0.041195 0.510726 5.108737 0.360132 6 H -0.000017 0.004568 -0.010707 -0.038282 0.360132 0.565036 7 C -0.000008 0.000418 0.004677 -0.031867 0.356083 -0.043300 8 O 0.000000 -0.000001 0.000318 0.000519 -0.060512 0.002503 9 H -0.000000 -0.000000 -0.000003 0.000063 0.007281 -0.000228 10 H -0.000000 0.000020 -0.000054 0.006063 -0.038824 -0.001534 11 H 0.000000 -0.000008 -0.000230 -0.008290 -0.035047 0.002992 12 H -0.000124 0.005445 -0.038213 0.370129 -0.057204 0.004903 13 H -0.007699 -0.057660 0.367574 -0.041430 0.005805 -0.000015 14 H -0.048263 0.363242 -0.041361 -0.012272 0.006997 0.005833 15 H 0.359684 -0.029801 0.002152 -0.000109 0.000025 -0.000001 16 H 0.373088 -0.038009 -0.005012 0.000169 0.000022 0.000002 17 H 0.361319 -0.027968 -0.001837 -0.000205 -0.000004 0.000001 18 C 0.001052 -0.016522 -0.022141 -0.018867 0.113745 -0.018528 19 C -0.007578 0.103292 -0.010591 -0.023965 -0.021479 -0.006615 20 C -0.001922 0.000706 0.000884 0.000206 0.000020 0.000725 21 O -0.007893 -0.000977 0.000183 0.000003 0.000007 -0.000003 22 O -0.000021 -0.002120 -0.000012 -0.000055 -0.001494 0.001566 23 C 0.000019 -0.000048 0.000226 0.001284 0.000061 -0.001157 24 O 0.000000 0.000017 -0.000001 0.000197 -0.001151 -0.000206 25 H -0.001061 -0.008198 -0.003747 -0.000266 0.000973 -0.000054 26 H -0.000017 0.000762 -0.000263 -0.005699 -0.018107 0.002188 7 8 9 10 11 12 1 C -0.000008 0.000000 -0.000000 -0.000000 0.000000 -0.000124 2 C 0.000418 -0.000001 -0.000000 0.000020 -0.000008 0.005445 3 C 0.004677 0.000318 -0.000003 -0.000054 -0.000230 -0.038213 4 C -0.031867 0.000519 0.000063 0.006063 -0.008290 0.370129 5 C 0.356083 -0.060512 0.007281 -0.038824 -0.035047 -0.057204 6 H -0.043300 0.002503 -0.000228 -0.001534 0.002992 0.004903 7 C 4.888696 0.243461 -0.022325 0.357393 0.350348 -0.010472 8 O 0.243461 8.245992 0.235649 -0.032506 -0.037646 0.012618 9 H -0.022325 0.235649 0.383339 -0.004587 -0.002217 -0.000437 10 H 0.357393 -0.032506 -0.004587 0.568047 -0.048358 0.000407 11 H 0.350348 -0.037646 -0.002217 -0.048358 0.632192 0.000381 12 H -0.010472 0.012618 -0.000437 0.000407 0.000381 0.554319 13 H -0.000129 -0.000001 -0.000000 0.000003 -0.000000 -0.006776 14 H -0.000020 -0.000000 0.000000 -0.000002 -0.000003 -0.000019 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000003 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000007 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.007195 -0.004509 0.000186 -0.006590 0.001366 0.000484 19 C 0.001532 0.000056 0.000001 0.000292 -0.000034 -0.000192 20 C -0.000004 -0.000001 0.000000 0.000008 -0.000001 0.000005 21 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O -0.000004 -0.000000 0.000000 0.000163 -0.000000 -0.000000 23 C -0.002015 -0.000260 0.000009 0.001208 0.000048 -0.000015 24 O -0.008593 0.000053 0.000004 0.020921 0.000099 -0.000001 25 H -0.000020 -0.000002 0.000000 -0.000005 0.000000 -0.000015 26 H -0.004322 0.013545 -0.000497 -0.000415 0.000507 0.000481 13 14 15 16 17 18 1 C -0.007699 -0.048263 0.359684 0.373088 0.361319 0.001052 2 C -0.057660 0.363242 -0.029801 -0.038009 -0.027968 -0.016522 3 C 0.367574 -0.041361 0.002152 -0.005012 -0.001837 -0.022141 4 C -0.041430 -0.012272 -0.000109 0.000169 -0.000205 -0.018867 5 C 0.005805 0.006997 0.000025 0.000022 -0.000004 0.113745 6 H -0.000015 0.005833 -0.000001 0.000002 0.000001 -0.018528 7 C -0.000129 -0.000020 -0.000000 0.000000 0.000000 -0.007195 8 O -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.004509 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000186 10 H 0.000003 -0.000002 -0.000000 0.000000 0.000000 -0.006590 11 H -0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.001366 12 H -0.006776 -0.000019 0.000003 -0.000007 0.000000 0.000484 13 H 0.591403 0.005501 0.000021 0.005680 0.000319 -0.000148 14 H 0.005501 0.575416 -0.001171 0.004475 -0.001702 -0.007589 15 H 0.000021 -0.001171 0.501281 -0.024149 -0.027603 0.000291 16 H 0.005680 0.004475 -0.024149 0.557700 -0.028224 -0.000031 17 H 0.000319 -0.001702 -0.027603 -0.028224 0.556217 -0.000025 18 C -0.000148 -0.007589 0.000291 -0.000031 -0.000025 5.389094 19 C 0.000177 -0.016523 -0.005354 -0.001106 0.001076 0.366988 20 C -0.000014 -0.001950 0.000806 -0.000010 0.000117 -0.029712 21 O -0.000001 -0.000669 0.019872 0.000103 -0.000016 0.003751 22 O -0.000000 0.003143 0.000152 -0.000000 -0.000000 -0.097018 23 C 0.000003 0.000913 0.000006 0.000001 -0.000002 0.325723 24 O -0.000000 -0.000034 0.000000 0.000000 0.000000 -0.074650 25 H 0.000543 0.001664 0.000639 0.000885 -0.000007 -0.030448 26 H 0.000000 -0.000056 -0.000005 -0.000001 0.000000 0.359256 19 20 21 22 23 24 1 C -0.007578 -0.001922 -0.007893 -0.000021 0.000019 0.000000 2 C 0.103292 0.000706 -0.000977 -0.002120 -0.000048 0.000017 3 C -0.010591 0.000884 0.000183 -0.000012 0.000226 -0.000001 4 C -0.023965 0.000206 0.000003 -0.000055 0.001284 0.000197 5 C -0.021479 0.000020 0.000007 -0.001494 0.000061 -0.001151 6 H -0.006615 0.000725 -0.000003 0.001566 -0.001157 -0.000206 7 C 0.001532 -0.000004 0.000000 -0.000004 -0.002015 -0.008593 8 O 0.000056 -0.000001 0.000000 -0.000000 -0.000260 0.000053 9 H 0.000001 0.000000 -0.000000 0.000000 0.000009 0.000004 10 H 0.000292 0.000008 0.000000 0.000163 0.001208 0.020921 11 H -0.000034 -0.000001 -0.000000 -0.000000 0.000048 0.000099 12 H -0.000192 0.000005 -0.000000 -0.000000 -0.000015 -0.000001 13 H 0.000177 -0.000014 -0.000001 -0.000000 0.000003 -0.000000 14 H -0.016523 -0.001950 -0.000669 0.003143 0.000913 -0.000034 15 H -0.005354 0.000806 0.019872 0.000152 0.000006 0.000000 16 H -0.001106 -0.000010 0.000103 -0.000000 0.000001 0.000000 17 H 0.001076 0.000117 -0.000016 -0.000000 -0.000002 0.000000 18 C 0.366988 -0.029712 0.003751 -0.097018 0.325723 -0.074650 19 C 5.370823 0.339825 -0.074232 -0.099434 -0.030155 0.003649 20 C 0.339825 4.329273 0.578451 0.216729 -0.026934 0.000248 21 O -0.074232 0.578451 8.001437 -0.062125 0.000178 -0.000026 22 O -0.099434 0.216729 -0.062125 8.341644 0.226401 -0.062736 23 C -0.030155 -0.026934 0.000178 0.226401 4.336520 0.574336 24 O 0.003649 0.000248 -0.000026 -0.062736 0.574336 8.006521 25 H 0.365502 -0.030857 -0.000133 0.002624 0.004099 -0.000036 26 H -0.027955 0.003644 -0.000029 0.002360 -0.029618 0.000173 25 26 1 C -0.001061 -0.000017 2 C -0.008198 0.000762 3 C -0.003747 -0.000263 4 C -0.000266 -0.005699 5 C 0.000973 -0.018107 6 H -0.000054 0.002188 7 C -0.000020 -0.004322 8 O -0.000002 0.013545 9 H 0.000000 -0.000497 10 H -0.000005 -0.000415 11 H 0.000000 0.000507 12 H -0.000015 0.000481 13 H 0.000543 0.000000 14 H 0.001664 -0.000056 15 H 0.000639 -0.000005 16 H 0.000885 -0.000001 17 H -0.000007 0.000000 18 C -0.030448 0.359256 19 C 0.365502 -0.027955 20 C -0.030857 0.003644 21 O -0.000133 -0.000029 22 O 0.002624 0.002360 23 C 0.004099 -0.029618 24 O -0.000036 0.000173 25 H 0.523217 -0.002446 26 H -0.002446 0.505641 Mulliken charges: 1 1 C -0.499630 2 C -0.109945 3 C -0.103324 4 C -0.085186 5 C -0.172903 6 H 0.170199 7 C -0.072334 8 O -0.619276 9 H 0.403761 10 H 0.178350 11 H 0.143899 12 H 0.164302 13 H 0.136843 14 H 0.164450 15 H 0.203261 16 H 0.154424 17 H 0.168545 18 C -0.227962 19 C -0.228002 20 C 0.619760 21 O -0.457879 22 O -0.469761 23 C 0.619170 24 O -0.458782 25 H 0.177149 26 H 0.200871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026601 2 C 0.054505 3 C 0.033519 4 C 0.079116 5 C -0.002704 7 C 0.249916 8 O -0.215515 18 C -0.027092 19 C -0.050854 20 C 0.619760 21 O -0.457879 22 O -0.469761 23 C 0.619170 24 O -0.458782 APT charges: 1 1 C 0.000079 2 C 0.152102 3 C -0.060784 4 C -0.057780 5 C 0.044560 6 H 0.008951 7 C 0.444251 8 O -0.559755 9 H 0.248458 10 H -0.005971 11 H -0.103544 12 H 0.062475 13 H 0.019437 14 H -0.009587 15 H 0.050326 16 H -0.010969 17 H -0.026315 18 C -0.126060 19 C -0.187218 20 C 1.143869 21 O -0.734657 22 O -0.759376 23 C 1.100207 24 O -0.719091 25 H 0.031481 26 H 0.054912 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013122 2 C 0.142514 3 C -0.041347 4 C 0.004695 5 C 0.053511 7 C 0.334736 8 O -0.311297 18 C -0.071148 19 C -0.155737 20 C 1.143869 21 O -0.734657 22 O -0.759376 23 C 1.100207 24 O -0.719091 Electronic spatial extent (au): = 2752.1240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8634 Y= 4.2927 Z= 0.6068 Tot= 5.1956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.3376 YY= -89.5712 ZZ= -78.5788 XY= -6.2621 XZ= -1.0450 YZ= -2.7049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8249 YY= -7.4087 ZZ= 3.5837 XY= -6.2621 XZ= -1.0450 YZ= -2.7049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 101.2115 YYY= 19.2112 ZZZ= 1.2013 XYY= -8.3135 XXY= 12.7075 XXZ= -1.1594 XZZ= 0.2130 YZZ= -5.8289 YYZ= 14.5033 XYZ= -2.1308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1682.7625 YYYY= -1342.1626 ZZZZ= -234.3093 XXXY= -74.2451 XXXZ= 41.5965 YYYX= 25.3574 YYYZ= 4.9018 ZZZX= 7.2601 ZZZY= 9.7185 XXYY= -567.0499 XXZZ= -345.9240 YYZZ= -258.1838 XXYZ= -11.9985 YYXZ= 5.6696 ZZXY= -1.6309 N-N= 9.177523376878D+02 E-N=-3.443279944072D+03 KE= 6.828778210356D+02 Exact polarizability: 160.748 -7.167 134.567 -3.940 0.262 79.467 Approx polarizability: 270.509 -7.401 237.331 -12.463 -4.487 131.989 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 --- -449.2223 -3.1818 -2.8938 -0.0009 -0.0001 0.0012 Low frequencies --- 4.0095 47.3388 79.9077 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 43.8840162 49.1512180 22.7814495 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 -- -449.2222 47.3368 79.9076 Red. masses -- 8.2819 7.0456 5.6937 Frc consts -- 0.9847 0.0093 0.0214 IR Inten -- 4.4967 1.2303 0.9263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.04 0.01 -0.08 -0.18 0.04 -0.07 -0.09 2 6 -0.02 0.27 -0.19 0.02 -0.05 -0.10 0.05 -0.08 0.01 3 6 -0.07 0.00 -0.02 -0.01 -0.01 -0.10 0.03 -0.07 0.06 4 6 0.05 -0.04 -0.02 0.00 0.02 -0.03 0.03 -0.05 0.10 5 6 0.19 0.27 -0.26 0.05 0.02 0.01 0.06 -0.04 0.10 6 1 -0.04 -0.05 0.07 0.13 0.01 -0.04 0.09 -0.05 0.08 7 6 0.06 0.03 -0.04 0.06 0.05 0.12 0.07 -0.01 0.09 8 8 0.00 0.01 -0.00 -0.09 -0.05 0.23 0.23 0.36 -0.12 9 1 0.00 0.01 0.02 -0.08 -0.02 0.29 0.26 0.43 -0.15 10 1 -0.10 0.02 0.03 0.10 0.06 0.02 0.07 -0.04 0.39 11 1 0.23 -0.13 -0.01 0.15 0.14 0.22 -0.04 -0.26 -0.11 12 1 -0.05 -0.11 0.19 -0.04 0.05 -0.00 0.02 -0.04 0.11 13 1 -0.01 -0.09 0.15 -0.06 0.01 -0.14 -0.01 -0.07 0.05 14 1 -0.01 -0.07 0.12 0.07 -0.12 -0.03 0.10 -0.06 -0.00 15 1 0.10 -0.01 0.07 0.03 -0.08 -0.07 0.02 -0.05 -0.13 16 1 -0.03 0.09 -0.06 -0.04 0.03 -0.28 -0.00 -0.06 -0.10 17 1 -0.22 -0.03 -0.01 -0.00 -0.23 -0.25 0.12 -0.06 -0.12 18 6 -0.16 -0.26 0.31 0.07 -0.01 -0.08 -0.05 -0.08 0.02 19 6 0.03 -0.29 0.27 0.10 -0.00 0.05 -0.04 -0.02 0.01 20 6 -0.00 -0.05 0.01 0.01 0.01 0.16 -0.07 0.01 0.00 21 8 -0.00 0.01 -0.02 -0.00 -0.00 0.33 -0.08 0.03 0.03 22 8 -0.01 -0.01 -0.03 -0.08 0.03 0.02 -0.10 0.01 -0.03 23 6 -0.02 -0.03 0.03 -0.03 0.02 -0.15 -0.09 -0.04 -0.03 24 8 0.00 0.01 -0.01 -0.07 0.06 -0.32 -0.11 -0.04 -0.08 25 1 -0.04 0.12 -0.05 0.19 0.05 0.06 -0.03 -0.03 0.02 26 1 0.13 0.14 -0.10 0.12 -0.08 -0.13 -0.07 -0.14 0.05 4 5 6 A A A Frequencies -- 116.4531 139.6031 144.0360 Red. masses -- 3.6559 6.2505 4.6917 Frc consts -- 0.0292 0.0718 0.0573 IR Inten -- 1.9091 1.7378 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.26 0.05 0.31 -0.03 0.07 -0.14 0.07 2 6 -0.03 -0.02 0.02 0.02 0.23 -0.06 0.08 -0.11 0.04 3 6 0.03 -0.02 -0.14 0.05 0.11 0.05 0.05 -0.02 0.02 4 6 0.03 -0.02 -0.19 0.02 0.03 0.07 0.08 0.08 -0.03 5 6 0.05 -0.05 -0.09 -0.02 0.03 0.01 0.16 0.17 -0.13 6 1 0.09 -0.15 -0.07 0.01 0.12 -0.05 0.14 0.12 -0.08 7 6 0.06 -0.01 0.10 -0.01 0.04 0.02 0.13 0.10 -0.06 8 8 -0.10 0.15 0.12 -0.03 0.10 0.01 0.06 -0.08 0.04 9 1 -0.07 0.25 0.24 -0.04 0.08 0.06 0.04 -0.13 0.05 10 1 0.10 -0.03 0.23 0.00 0.04 0.06 0.07 0.11 -0.19 11 1 0.15 -0.10 0.12 -0.02 0.02 0.02 0.23 0.17 0.03 12 1 0.04 0.02 -0.25 0.04 -0.05 0.13 0.05 0.10 0.01 13 1 0.09 0.01 -0.16 0.09 0.08 0.11 -0.01 -0.08 0.08 14 1 -0.15 -0.03 0.00 -0.01 0.25 -0.08 0.10 -0.00 -0.05 15 1 0.01 0.03 0.31 -0.01 0.33 -0.13 0.03 -0.17 -0.22 16 1 0.17 -0.03 0.32 0.08 0.22 0.04 0.03 -0.37 0.27 17 1 -0.12 0.10 0.35 0.09 0.43 0.01 0.15 0.16 0.19 18 6 0.01 -0.03 -0.03 0.01 0.01 -0.18 -0.13 0.03 0.01 19 6 0.02 -0.00 -0.03 -0.01 -0.03 -0.14 -0.12 0.11 -0.14 20 6 0.00 0.01 -0.03 -0.02 -0.14 0.01 -0.10 -0.04 -0.04 21 8 0.00 0.04 -0.04 -0.02 -0.18 0.08 -0.10 -0.11 0.03 22 8 -0.02 -0.01 -0.02 -0.03 -0.26 0.13 -0.08 -0.06 0.07 23 6 -0.01 -0.03 -0.02 -0.01 -0.11 -0.04 -0.06 0.04 0.04 24 8 -0.03 -0.06 -0.01 0.01 -0.10 -0.01 -0.03 0.08 0.03 25 1 0.04 -0.00 -0.02 0.01 0.01 -0.17 -0.16 0.06 -0.12 26 1 0.02 -0.01 -0.05 -0.01 0.00 -0.15 -0.12 0.15 -0.03 7 8 9 A A A Frequencies -- 152.6317 177.3686 205.1032 Red. masses -- 5.8621 14.8808 1.1342 Frc consts -- 0.0805 0.2758 0.0281 IR Inten -- 3.1119 4.1967 0.5156 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.03 -0.01 -0.04 0.01 0.00 0.00 0.03 2 6 -0.00 0.02 -0.01 -0.02 -0.05 0.01 -0.00 -0.00 0.02 3 6 0.05 -0.01 -0.09 -0.01 -0.04 -0.01 0.00 0.01 -0.01 4 6 0.03 -0.08 -0.06 -0.02 -0.04 -0.00 0.01 0.02 0.00 5 6 -0.02 -0.13 0.03 -0.03 -0.07 0.05 0.02 0.02 0.01 6 1 -0.03 -0.16 0.05 -0.03 -0.09 0.06 0.02 0.02 0.01 7 6 -0.04 -0.20 0.08 -0.02 -0.04 0.01 0.02 0.02 0.00 8 8 0.04 0.00 -0.03 0.02 -0.01 -0.02 0.04 -0.02 0.00 9 1 -0.01 -0.11 0.03 0.03 0.00 -0.05 0.04 -0.03 -0.02 10 1 -0.11 -0.22 0.29 0.00 -0.03 0.01 0.02 0.02 -0.02 11 1 -0.06 -0.40 -0.03 -0.07 -0.02 -0.02 0.01 0.03 0.00 12 1 0.06 -0.07 -0.11 -0.01 -0.02 -0.04 0.00 0.03 -0.00 13 1 0.11 0.04 -0.15 -0.01 -0.02 -0.04 0.00 0.03 -0.04 14 1 -0.08 -0.03 0.02 -0.03 -0.06 0.02 -0.01 -0.02 0.03 15 1 -0.04 0.19 0.01 -0.02 -0.05 -0.08 0.08 0.07 0.58 16 1 0.11 0.11 0.06 -0.02 -0.09 0.05 0.10 0.42 -0.33 17 1 0.06 0.21 0.06 0.02 0.03 0.03 -0.20 -0.52 -0.15 18 6 -0.11 0.05 0.11 0.00 -0.01 0.07 -0.02 0.01 -0.01 19 6 -0.13 0.01 0.03 0.00 -0.01 0.07 -0.02 0.01 -0.03 20 6 -0.04 -0.07 0.01 -0.01 -0.00 0.07 -0.02 -0.01 -0.02 21 8 -0.03 -0.25 0.06 -0.01 0.34 -0.37 -0.02 -0.02 -0.02 22 8 0.06 0.07 -0.06 -0.05 -0.37 0.51 -0.01 -0.02 0.01 23 6 0.02 0.14 0.00 0.02 -0.02 0.07 -0.01 -0.00 -0.00 24 8 0.11 0.29 -0.10 0.12 0.30 -0.38 -0.00 0.01 0.00 25 1 -0.21 -0.02 0.02 -0.01 0.07 0.00 -0.03 -0.00 -0.02 26 1 -0.15 0.09 0.15 0.03 0.04 0.04 -0.03 0.01 -0.00 10 11 12 A A A Frequencies -- 231.2057 242.0418 272.9868 Red. masses -- 4.2517 1.5850 2.0310 Frc consts -- 0.1339 0.0547 0.0892 IR Inten -- 3.0405 63.9591 26.6194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.09 0.02 0.10 -0.03 0.04 -0.12 0.02 2 6 -0.14 0.06 -0.14 -0.01 -0.05 0.04 0.09 0.08 -0.02 3 6 -0.10 0.03 -0.18 0.01 -0.05 -0.01 0.05 0.14 -0.04 4 6 -0.08 0.05 -0.01 -0.01 -0.05 -0.02 0.04 0.09 -0.02 5 6 0.03 -0.00 0.17 -0.00 -0.06 0.01 -0.05 0.02 0.07 6 1 0.09 -0.05 0.15 0.00 -0.10 0.03 -0.10 0.02 0.11 7 6 0.08 0.04 0.07 0.06 0.10 -0.06 -0.08 -0.04 0.02 8 8 0.28 -0.12 0.03 -0.03 -0.04 0.03 -0.04 -0.04 0.00 9 1 0.29 -0.14 -0.18 0.27 0.61 -0.31 0.27 0.62 -0.39 10 1 0.08 0.05 -0.06 0.23 0.12 -0.26 -0.11 -0.05 0.04 11 1 -0.04 0.14 0.04 0.00 0.35 0.03 -0.09 -0.07 0.00 12 1 -0.16 0.17 -0.02 0.01 -0.02 -0.08 0.09 0.10 -0.09 13 1 -0.12 0.08 -0.25 0.02 -0.02 -0.05 0.05 0.18 -0.10 14 1 -0.22 0.01 -0.11 -0.05 -0.07 0.05 0.14 0.06 0.01 15 1 -0.11 -0.01 -0.06 -0.09 0.18 -0.04 0.18 -0.23 -0.00 16 1 -0.03 -0.17 0.29 0.06 0.13 -0.06 -0.06 -0.18 0.06 17 1 -0.21 0.29 0.25 0.13 0.12 -0.06 -0.07 -0.14 0.06 18 6 0.02 0.00 -0.02 -0.01 -0.02 0.04 -0.01 -0.02 0.03 19 6 0.01 -0.01 -0.01 -0.02 -0.02 0.03 -0.01 -0.02 0.01 20 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 21 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.03 -0.01 22 8 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 23 6 -0.01 -0.02 -0.02 -0.00 -0.00 0.02 -0.01 -0.02 0.00 24 8 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 25 1 0.01 0.05 -0.05 -0.03 -0.05 0.05 -0.02 0.02 -0.02 26 1 -0.03 -0.07 0.05 -0.03 -0.05 0.07 -0.02 -0.04 0.05 13 14 15 A A A Frequencies -- 288.7056 327.7890 363.8610 Red. masses -- 2.3162 2.2542 3.0880 Frc consts -- 0.1137 0.1427 0.2409 IR Inten -- 17.2484 10.1939 0.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.04 -0.06 0.07 -0.04 -0.17 -0.06 -0.06 2 6 0.03 -0.08 0.15 -0.07 -0.09 0.12 -0.05 0.18 0.15 3 6 0.02 0.09 -0.07 -0.06 -0.03 0.03 0.05 0.07 0.12 4 6 0.02 0.13 -0.09 -0.02 0.08 -0.03 0.01 -0.06 -0.15 5 6 -0.03 0.04 0.06 0.07 0.13 -0.09 0.03 -0.12 -0.06 6 1 -0.06 0.00 0.10 0.06 0.11 -0.08 0.09 -0.21 -0.07 7 6 -0.03 0.06 -0.00 -0.03 -0.12 0.07 0.10 -0.01 0.01 8 8 0.03 0.02 -0.01 0.03 -0.05 0.02 0.07 -0.00 0.04 9 1 -0.20 -0.48 0.20 0.25 0.41 -0.27 0.06 -0.03 0.07 10 1 -0.03 0.06 -0.04 -0.27 -0.14 0.26 0.19 -0.01 -0.01 11 1 -0.06 0.08 -0.01 0.11 -0.42 0.02 0.10 0.05 0.04 12 1 0.06 0.25 -0.29 -0.06 0.12 -0.01 0.11 -0.07 -0.27 13 1 0.01 0.22 -0.28 -0.09 -0.04 0.03 0.26 0.09 0.17 14 1 0.04 -0.16 0.23 -0.08 -0.08 0.11 0.04 0.18 0.16 15 1 -0.08 0.12 -0.15 -0.19 0.16 -0.08 -0.01 -0.22 -0.20 16 1 -0.01 0.06 -0.07 -0.07 0.12 -0.09 -0.52 -0.07 -0.10 17 1 0.26 0.09 -0.11 0.13 0.08 -0.11 -0.08 -0.17 -0.16 18 6 0.00 -0.05 0.05 0.02 0.02 -0.04 0.00 0.05 -0.06 19 6 -0.01 -0.07 0.09 0.03 0.02 -0.02 -0.01 -0.02 0.04 20 6 -0.01 -0.04 0.02 0.02 -0.01 -0.01 -0.02 -0.00 0.01 21 8 -0.01 -0.04 -0.05 0.02 0.01 -0.00 -0.01 -0.02 -0.02 22 8 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 23 6 -0.01 -0.03 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.02 24 8 -0.03 -0.05 -0.03 0.00 -0.02 0.00 -0.01 0.01 0.02 25 1 -0.00 -0.15 0.15 0.04 -0.06 0.04 0.01 -0.06 0.07 26 1 0.01 -0.06 0.04 0.05 0.07 -0.09 0.00 0.03 -0.05 16 17 18 A A A Frequencies -- 410.9392 420.6266 484.4930 Red. masses -- 10.9235 5.2078 2.6367 Frc consts -- 1.0868 0.5429 0.3647 IR Inten -- 10.6846 7.3556 3.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 0.08 -0.02 0.03 -0.08 -0.01 0.01 2 6 0.03 -0.03 0.07 0.04 -0.03 -0.07 -0.03 0.00 0.13 3 6 0.01 0.05 -0.03 0.01 -0.02 -0.07 0.04 0.12 -0.19 4 6 0.01 0.03 -0.04 0.01 -0.03 0.08 0.00 -0.11 0.20 5 6 -0.04 -0.01 0.04 0.02 0.01 -0.03 0.06 0.01 -0.04 6 1 -0.02 0.00 0.02 0.14 0.23 -0.23 0.09 0.19 -0.15 7 6 -0.03 0.01 0.02 0.02 -0.01 -0.00 0.05 -0.02 -0.04 8 8 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.05 0.01 -0.03 9 1 0.03 -0.01 -0.05 0.06 0.12 -0.05 -0.03 0.06 0.07 10 1 -0.01 0.01 0.01 0.02 -0.01 0.00 0.05 -0.03 -0.04 11 1 -0.07 0.03 0.01 0.03 -0.00 0.00 0.07 -0.02 -0.03 12 1 0.04 0.08 -0.14 -0.05 -0.12 0.25 -0.07 -0.24 0.42 13 1 0.02 0.13 -0.16 -0.04 -0.00 -0.11 0.11 0.33 -0.48 14 1 0.05 -0.08 0.13 0.01 -0.22 0.10 -0.08 -0.18 0.28 15 1 0.01 -0.02 -0.06 0.09 -0.02 0.04 -0.06 -0.04 -0.09 16 1 -0.01 -0.04 0.01 0.17 -0.07 0.08 -0.23 -0.03 0.00 17 1 0.10 0.00 -0.02 -0.01 0.04 0.09 0.02 -0.01 -0.04 18 6 -0.08 -0.11 -0.15 0.07 0.22 -0.26 -0.02 -0.03 0.02 19 6 -0.04 -0.22 -0.05 -0.01 -0.20 0.26 -0.00 0.05 -0.04 20 6 -0.08 -0.08 -0.07 -0.07 -0.08 0.14 0.01 0.01 -0.01 21 8 -0.12 0.36 0.26 -0.06 -0.05 -0.14 0.01 0.00 0.01 22 8 -0.10 -0.22 -0.23 -0.04 0.03 0.03 0.00 -0.01 0.00 23 6 -0.02 -0.05 -0.13 -0.04 0.14 -0.11 0.01 -0.01 -0.00 24 8 0.35 0.22 0.24 -0.05 0.04 0.11 0.01 -0.01 -0.01 25 1 -0.08 -0.30 -0.01 0.12 -0.17 0.31 0.00 -0.01 0.01 26 1 -0.06 -0.23 -0.16 0.14 0.11 -0.32 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 571.6595 602.2853 625.4747 Red. masses -- 4.0530 5.0358 10.5812 Frc consts -- 0.7804 1.0763 2.4389 IR Inten -- 5.0452 13.4239 4.2048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 2 6 -0.08 0.01 -0.04 -0.00 0.01 -0.01 0.00 -0.01 0.03 3 6 0.06 -0.13 -0.00 0.02 -0.01 -0.01 -0.01 -0.03 -0.01 4 6 0.20 0.14 0.05 0.03 0.00 0.01 0.00 -0.03 -0.01 5 6 0.16 0.02 0.22 0.01 -0.01 0.01 -0.01 -0.01 0.04 6 1 -0.08 0.10 0.35 0.03 0.05 -0.03 -0.06 -0.09 0.11 7 6 0.12 -0.10 -0.12 0.02 -0.01 -0.01 -0.02 0.02 0.00 8 8 -0.16 0.02 -0.08 -0.01 0.00 -0.01 -0.00 0.00 -0.00 9 1 -0.13 0.13 0.26 -0.00 0.02 0.03 -0.01 -0.02 -0.02 10 1 0.11 -0.10 -0.11 0.06 -0.01 -0.03 -0.00 0.02 -0.02 11 1 0.09 -0.07 -0.12 0.01 0.02 -0.01 -0.06 0.06 0.00 12 1 0.13 0.45 -0.17 0.01 -0.01 0.04 0.01 -0.00 -0.04 13 1 0.01 -0.11 -0.05 0.02 0.00 -0.03 0.01 -0.01 -0.04 14 1 -0.20 0.04 -0.10 -0.02 -0.04 0.04 -0.01 -0.07 0.08 15 1 -0.10 -0.02 -0.01 0.04 -0.03 0.00 0.00 0.00 -0.02 16 1 -0.21 0.01 0.01 -0.01 -0.02 0.01 -0.00 0.00 -0.00 17 1 -0.19 0.00 -0.00 -0.03 -0.00 0.01 0.06 0.01 -0.01 18 6 0.04 0.01 -0.01 -0.05 0.25 0.05 -0.03 0.03 0.04 19 6 0.02 -0.03 0.01 -0.20 -0.16 -0.01 0.08 -0.00 0.03 20 6 -0.02 -0.01 0.00 0.06 -0.17 -0.12 0.35 -0.05 -0.17 21 8 -0.03 -0.01 -0.01 0.01 0.17 0.12 0.41 -0.02 0.03 22 8 -0.02 -0.01 -0.00 0.13 -0.05 -0.02 -0.11 -0.23 -0.07 23 6 -0.01 0.02 -0.01 0.16 0.10 0.09 -0.33 0.18 -0.06 24 8 0.00 0.02 0.02 -0.13 -0.12 -0.11 -0.32 0.23 0.13 25 1 0.04 -0.04 0.03 -0.51 -0.31 -0.06 -0.26 -0.18 -0.02 26 1 -0.02 -0.13 0.08 -0.20 0.47 0.18 0.14 -0.31 -0.09 22 23 24 A A A Frequencies -- 697.7558 713.0720 738.7241 Red. masses -- 3.8271 7.9199 8.2455 Frc consts -- 1.0978 2.3727 2.6511 IR Inten -- 10.9227 23.1819 10.9327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.04 0.01 0.00 -0.02 0.02 -0.00 2 6 -0.03 -0.01 0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.02 3 6 0.19 -0.19 -0.08 0.04 -0.00 -0.03 0.01 0.02 0.02 4 6 0.24 -0.01 0.01 0.02 -0.02 0.01 0.01 0.03 0.02 5 6 -0.09 0.04 -0.05 -0.03 0.01 -0.04 0.00 0.00 -0.02 6 1 -0.11 0.18 -0.10 -0.02 0.00 -0.05 0.01 0.03 -0.03 7 6 -0.22 0.13 0.09 -0.07 0.04 0.03 0.02 -0.01 -0.01 8 8 0.07 0.01 0.05 0.03 0.00 0.02 0.00 -0.00 0.01 9 1 0.02 -0.16 -0.32 0.01 -0.06 -0.10 0.01 0.02 0.02 10 1 -0.14 0.14 0.00 -0.09 0.04 0.04 -0.00 -0.01 0.00 11 1 -0.30 0.22 0.08 -0.05 0.00 0.03 0.05 -0.02 -0.00 12 1 0.25 -0.14 0.12 0.02 -0.12 0.10 0.03 0.05 -0.03 13 1 0.21 -0.22 -0.02 0.06 0.02 -0.05 -0.00 0.03 0.01 14 1 -0.26 -0.08 0.01 -0.04 0.03 -0.01 -0.02 0.03 -0.04 15 1 -0.04 -0.06 -0.05 -0.04 0.01 -0.03 0.02 -0.01 0.00 16 1 -0.28 -0.00 0.00 -0.10 0.02 -0.01 -0.03 0.01 0.01 17 1 -0.13 -0.03 -0.03 0.02 -0.00 -0.03 -0.05 0.01 0.01 18 6 -0.05 -0.01 -0.02 0.38 0.01 0.07 -0.03 0.04 -0.06 19 6 -0.02 0.03 0.02 0.27 -0.23 -0.19 -0.03 0.10 -0.09 20 6 0.01 0.02 0.01 -0.10 -0.13 -0.21 0.06 -0.39 0.44 21 8 0.02 0.00 -0.00 -0.19 -0.03 0.01 0.09 0.11 -0.10 22 8 0.01 0.00 0.00 -0.10 0.06 -0.01 0.00 0.06 -0.23 23 6 0.01 -0.02 -0.02 0.02 0.07 0.32 -0.14 -0.23 0.27 24 8 0.02 -0.02 -0.00 -0.12 0.16 0.01 -0.02 0.09 -0.05 25 1 -0.01 0.01 0.04 0.28 -0.05 -0.31 0.05 0.42 -0.27 26 1 0.00 0.09 -0.10 0.37 0.05 0.09 0.04 0.27 -0.18 25 26 27 A A A Frequencies -- 764.1340 805.3329 856.3734 Red. masses -- 8.4313 1.2466 1.3169 Frc consts -- 2.9006 0.4764 0.5690 IR Inten -- 4.5654 19.8195 5.5594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 0.00 0.00 0.04 -0.02 0.03 2 6 0.00 0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.01 0.06 3 6 0.01 0.01 -0.00 0.02 0.07 -0.06 -0.02 0.01 -0.07 4 6 -0.01 -0.05 -0.01 0.01 0.06 -0.05 0.00 0.01 -0.05 5 6 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.00 0.07 6 1 -0.12 -0.17 0.18 0.14 0.15 -0.20 0.00 -0.05 0.11 7 6 -0.04 0.02 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.01 8 8 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 9 1 -0.01 -0.05 -0.05 -0.00 0.01 0.03 -0.01 0.02 0.03 10 1 -0.03 0.02 0.01 0.05 -0.01 -0.02 0.06 -0.01 -0.05 11 1 -0.05 0.01 0.01 -0.02 0.03 0.00 -0.10 0.08 -0.00 12 1 0.03 -0.03 -0.10 -0.10 -0.20 0.37 -0.14 -0.14 0.30 13 1 0.06 -0.00 0.03 -0.01 -0.24 0.41 -0.01 -0.26 0.35 14 1 -0.02 0.09 -0.07 -0.02 0.24 -0.25 -0.08 -0.01 0.06 15 1 0.00 -0.00 -0.02 -0.08 0.04 0.01 -0.05 0.02 -0.09 16 1 -0.06 0.02 -0.01 -0.01 0.04 -0.03 -0.12 0.07 -0.07 17 1 0.04 -0.02 -0.03 0.04 -0.00 -0.03 0.27 -0.07 -0.09 18 6 0.04 -0.14 0.22 0.03 -0.02 0.04 -0.01 0.03 0.01 19 6 0.07 0.07 -0.22 -0.01 0.02 0.02 0.02 -0.02 0.03 20 6 -0.04 -0.31 0.24 0.00 -0.03 0.02 -0.01 0.03 -0.01 21 8 -0.07 0.08 -0.07 0.00 0.01 -0.01 -0.01 -0.01 0.00 22 8 0.01 -0.00 0.05 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 23 6 0.15 0.40 -0.38 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 24 8 -0.07 -0.07 0.11 0.00 0.01 0.00 -0.00 -0.01 -0.00 25 1 0.14 0.20 -0.28 -0.02 -0.37 0.29 -0.01 0.51 -0.35 26 1 0.11 -0.22 0.15 -0.09 -0.26 0.22 0.11 0.23 -0.17 28 29 30 A A A Frequencies -- 889.9644 904.1284 912.4450 Red. masses -- 7.4796 5.9240 1.5219 Frc consts -- 3.4904 2.8531 0.7465 IR Inten -- 6.6099 133.2719 3.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.03 -0.04 -0.01 0.01 0.07 -0.00 0.03 2 6 -0.02 0.03 0.04 0.01 -0.03 -0.00 -0.02 0.03 0.03 3 6 -0.02 -0.00 -0.06 0.02 0.01 0.01 0.01 -0.02 -0.09 4 6 -0.02 0.00 -0.04 0.02 0.01 0.02 -0.05 -0.09 0.06 5 6 0.05 0.00 0.07 -0.01 -0.00 -0.04 0.06 0.05 0.01 6 1 0.09 -0.01 0.05 0.07 0.11 -0.16 -0.17 -0.29 0.35 7 6 -0.01 0.00 0.03 0.00 0.02 -0.01 -0.02 0.07 -0.01 8 8 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.00 9 1 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.03 -0.08 10 1 0.02 0.01 -0.05 -0.09 0.01 0.03 -0.24 0.05 0.11 11 1 -0.12 0.08 -0.01 0.07 -0.04 -0.00 0.10 -0.16 -0.04 12 1 -0.12 0.02 0.09 0.07 0.03 -0.08 -0.02 0.16 -0.26 13 1 0.02 -0.13 0.15 -0.00 0.04 -0.03 0.08 -0.16 0.16 14 1 -0.10 0.11 -0.04 0.04 0.02 -0.04 -0.18 0.27 -0.23 15 1 0.08 -0.05 -0.10 -0.14 0.07 0.02 0.12 -0.08 -0.11 16 1 -0.14 0.04 -0.04 0.03 0.02 -0.01 -0.19 0.03 -0.04 17 1 0.23 -0.10 -0.10 0.01 0.02 0.00 0.21 -0.14 -0.11 18 6 -0.18 -0.24 -0.25 -0.00 -0.09 -0.08 0.00 0.03 -0.03 19 6 -0.09 -0.27 -0.22 0.01 -0.05 -0.00 0.01 0.04 0.01 20 6 0.11 -0.04 0.01 -0.11 0.10 0.06 -0.02 -0.00 0.01 21 8 0.12 0.03 0.02 -0.10 0.03 0.03 -0.02 0.00 -0.00 22 8 0.04 0.32 0.26 0.46 -0.10 -0.01 0.02 -0.02 -0.02 23 6 -0.01 0.02 0.06 -0.18 0.02 0.01 -0.01 -0.01 0.02 24 8 -0.02 0.06 0.03 -0.15 0.08 0.02 -0.01 -0.00 -0.01 25 1 0.01 -0.30 -0.18 0.17 0.27 -0.15 0.09 -0.27 0.26 26 1 -0.24 -0.09 -0.24 -0.15 -0.60 0.18 -0.00 0.03 -0.02 31 32 33 A A A Frequencies -- 919.5251 950.5795 959.2981 Red. masses -- 1.9110 1.6390 1.5805 Frc consts -- 0.9520 0.8726 0.8570 IR Inten -- 5.2151 12.7381 15.3594 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.00 0.09 0.02 0.04 -0.07 -0.02 0.01 2 6 -0.02 0.09 0.01 -0.04 0.04 0.01 0.02 -0.05 0.00 3 6 -0.02 -0.10 0.04 -0.01 -0.06 -0.02 0.03 0.05 -0.01 4 6 -0.05 -0.01 -0.09 -0.00 0.04 0.03 -0.01 -0.05 0.03 5 6 0.11 0.01 0.06 -0.10 0.00 -0.06 0.07 -0.00 -0.01 6 1 0.44 0.08 -0.21 -0.19 0.28 -0.15 0.23 -0.03 -0.11 7 6 -0.05 0.06 0.08 0.04 -0.04 -0.07 -0.02 0.08 0.03 8 8 -0.05 -0.02 -0.07 0.04 0.02 0.06 -0.03 -0.02 -0.03 9 1 -0.06 -0.04 -0.10 0.04 0.02 0.08 -0.04 -0.05 -0.12 10 1 -0.14 0.06 0.02 0.06 -0.04 0.01 -0.21 0.07 0.12 11 1 -0.13 0.02 -0.01 0.15 -0.07 -0.00 0.05 -0.13 -0.03 12 1 -0.24 -0.03 0.20 0.00 0.12 -0.06 0.10 0.08 -0.25 13 1 0.09 0.07 -0.21 -0.10 -0.03 -0.09 0.10 0.01 0.07 14 1 -0.05 -0.24 0.31 -0.32 0.02 -0.03 0.14 0.20 -0.20 15 1 0.30 -0.16 -0.07 0.23 -0.14 -0.16 -0.25 0.13 0.05 16 1 -0.11 -0.06 0.04 -0.29 0.03 -0.02 0.10 0.05 -0.04 17 1 -0.04 -0.08 -0.01 0.20 -0.18 -0.11 0.05 0.07 0.01 18 6 0.02 0.03 0.01 0.04 0.03 0.02 0.04 0.06 0.00 19 6 0.01 0.03 -0.02 -0.02 -0.04 -0.00 -0.04 -0.08 0.03 20 6 -0.01 -0.00 0.02 0.01 0.02 0.02 0.02 0.01 0.01 21 8 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.03 -0.00 -0.00 22 8 0.00 -0.02 -0.02 -0.03 0.01 0.01 -0.05 0.02 0.01 23 6 -0.00 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 -0.02 -0.02 24 8 0.00 -0.00 -0.01 0.02 -0.00 0.00 0.03 -0.01 -0.00 25 1 0.03 -0.06 0.05 -0.13 0.18 -0.21 -0.19 0.35 -0.34 26 1 -0.17 -0.22 0.28 -0.19 -0.33 0.35 -0.18 -0.28 0.31 34 35 36 A A A Frequencies -- 989.8400 1026.2479 1047.4711 Red. masses -- 1.1877 1.2238 1.4160 Frc consts -- 0.6856 0.7594 0.9154 IR Inten -- 56.6489 18.5638 4.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.03 0.01 0.02 -0.03 0.00 0.05 -0.04 2 6 -0.02 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 0.03 3 6 0.00 -0.01 0.02 -0.01 0.04 -0.06 0.02 -0.00 -0.03 4 6 -0.02 0.00 0.03 -0.01 -0.03 0.07 -0.03 0.00 -0.01 5 6 0.02 -0.02 -0.00 0.01 0.00 -0.03 -0.04 -0.04 0.06 6 1 0.27 0.28 -0.34 0.09 0.15 -0.16 0.13 0.17 -0.17 7 6 -0.01 -0.03 0.06 -0.02 -0.05 0.05 0.04 0.08 -0.07 8 8 -0.01 -0.00 -0.03 0.00 0.01 -0.02 -0.00 -0.02 0.02 9 1 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.02 0.02 10 1 0.14 -0.02 -0.09 0.17 -0.03 -0.13 -0.25 0.05 0.24 11 1 -0.14 0.16 0.05 -0.13 0.19 0.08 0.20 -0.33 -0.15 12 1 -0.01 0.21 -0.19 0.09 0.31 -0.42 -0.03 0.03 -0.03 13 1 0.02 0.12 -0.19 -0.05 -0.30 0.46 0.03 -0.13 0.18 14 1 -0.08 0.37 -0.37 0.01 -0.28 0.28 0.01 -0.08 0.08 15 1 0.02 -0.02 -0.07 0.12 -0.05 0.03 0.24 -0.11 0.04 16 1 -0.12 0.04 -0.03 0.04 -0.06 0.04 -0.05 -0.10 0.09 17 1 0.14 -0.09 -0.07 -0.17 0.03 0.06 -0.31 0.00 0.07 18 6 0.00 -0.05 0.03 -0.00 -0.00 0.00 0.03 -0.04 0.02 19 6 -0.01 0.02 0.04 0.01 0.01 -0.01 -0.04 0.03 0.02 20 6 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.02 -0.02 21 8 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 22 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.02 23 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 24 8 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 25 1 -0.08 0.04 0.00 0.07 -0.00 0.02 -0.32 0.01 -0.10 26 1 0.25 0.16 -0.29 -0.05 -0.02 0.07 0.35 -0.05 -0.33 37 38 39 A A A Frequencies -- 1070.9039 1075.8239 1091.7326 Red. masses -- 1.6826 1.8515 1.3528 Frc consts -- 1.1370 1.2626 0.9500 IR Inten -- 37.1249 2.6380 4.2961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 -0.01 -0.05 0.05 -0.00 0.05 -0.04 2 6 -0.01 0.06 -0.06 -0.01 0.05 -0.05 0.02 -0.05 0.05 3 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 4 6 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 5 6 -0.01 -0.03 0.04 -0.04 -0.04 0.05 -0.02 -0.01 0.03 6 1 0.13 0.21 -0.19 0.13 0.25 -0.22 0.07 0.16 -0.13 7 6 0.00 0.03 -0.04 0.02 0.05 -0.05 0.01 0.02 -0.03 8 8 0.00 -0.00 0.02 -0.00 -0.01 0.02 0.00 -0.01 0.01 9 1 0.01 0.01 -0.01 0.01 0.01 0.01 0.01 0.02 0.03 10 1 -0.10 0.02 0.09 -0.12 0.03 0.16 -0.06 0.01 0.07 11 1 0.05 -0.12 -0.07 0.11 -0.22 -0.12 0.04 -0.09 -0.07 12 1 0.04 0.07 -0.12 0.06 0.05 -0.12 -0.04 0.02 0.00 13 1 0.02 -0.04 0.06 0.00 -0.03 0.06 0.04 0.00 -0.02 14 1 -0.00 -0.21 0.20 -0.02 -0.16 0.13 0.05 0.23 -0.20 15 1 -0.31 0.14 -0.05 -0.24 0.10 -0.05 0.19 -0.08 0.05 16 1 0.09 0.13 -0.12 0.04 0.12 -0.10 -0.04 -0.10 0.09 17 1 0.37 0.02 -0.06 0.31 0.01 -0.06 -0.28 -0.00 0.05 18 6 0.04 0.02 0.08 -0.09 -0.05 -0.05 -0.05 0.00 0.03 19 6 0.02 -0.04 -0.10 0.02 0.06 0.06 0.04 -0.08 -0.03 20 6 -0.01 0.07 0.07 0.02 -0.07 -0.08 -0.00 0.05 0.03 21 8 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.01 -0.00 22 8 0.01 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 -0.03 -0.02 23 6 -0.07 -0.04 -0.06 0.10 0.06 0.07 -0.01 0.01 -0.02 24 8 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.01 0.01 25 1 -0.17 -0.38 0.04 0.54 0.25 0.18 0.47 0.09 0.05 26 1 0.03 0.47 0.00 -0.13 -0.12 -0.01 -0.31 0.53 0.22 40 41 42 A A A Frequencies -- 1098.6862 1142.7162 1173.9867 Red. masses -- 2.2011 2.1561 2.2566 Frc consts -- 1.5654 1.6588 1.8325 IR Inten -- 24.5776 17.9102 11.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.05 0.04 -0.08 -0.08 -0.10 0.05 0.08 2 6 0.03 -0.06 -0.06 -0.10 0.08 0.08 0.19 -0.02 -0.06 3 6 -0.02 0.06 0.03 0.03 -0.07 -0.04 0.07 -0.08 -0.01 4 6 0.06 0.06 0.04 0.00 0.00 0.00 -0.13 -0.04 -0.03 5 6 -0.08 -0.04 -0.04 -0.11 0.03 -0.01 -0.07 0.08 0.01 6 1 0.04 -0.28 -0.00 -0.35 0.24 0.06 -0.24 0.20 0.07 7 6 0.11 0.08 0.15 0.11 0.04 0.12 0.05 -0.02 0.05 8 8 -0.05 -0.06 -0.13 -0.03 -0.04 -0.10 0.00 -0.01 -0.04 9 1 -0.04 -0.01 -0.05 -0.02 0.01 -0.02 0.03 0.10 0.19 10 1 0.12 0.07 0.27 0.18 0.03 0.21 0.04 -0.02 -0.06 11 1 0.21 -0.08 0.12 0.24 -0.03 0.17 0.09 0.06 0.12 12 1 0.30 -0.19 -0.04 -0.12 0.10 0.07 -0.38 0.22 0.03 13 1 -0.46 -0.02 -0.00 0.37 -0.01 0.00 0.33 -0.04 -0.01 14 1 -0.24 -0.19 0.01 -0.02 0.18 0.01 0.41 -0.11 0.06 15 1 0.11 -0.08 -0.12 -0.08 0.07 0.15 -0.11 0.02 -0.08 16 1 -0.37 0.05 0.01 0.53 -0.09 -0.02 -0.42 0.13 -0.02 17 1 0.04 -0.13 -0.07 -0.02 0.15 0.07 0.04 -0.05 -0.04 18 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 8 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 1 0.05 -0.04 0.02 -0.01 0.01 -0.02 -0.02 -0.03 0.01 26 1 -0.01 0.14 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.01 43 44 45 A A A Frequencies -- 1223.5284 1262.7923 1270.0097 Red. masses -- 1.1324 1.1655 5.5396 Frc consts -- 0.9988 1.0950 5.2643 IR Inten -- 73.4363 19.9739 286.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 2 6 -0.02 -0.00 0.00 -0.02 -0.03 -0.02 -0.04 -0.04 -0.04 3 6 0.02 -0.01 -0.00 0.00 0.03 0.02 0.07 0.04 0.03 4 6 -0.01 -0.01 -0.00 -0.01 -0.03 -0.03 -0.03 0.05 0.01 5 6 -0.04 0.06 0.01 0.01 0.02 0.06 0.00 -0.02 -0.02 6 1 0.12 -0.10 -0.03 -0.02 0.19 -0.01 0.04 -0.18 0.04 7 6 0.01 0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.00 8 8 0.03 -0.03 -0.03 0.01 0.03 -0.02 0.00 0.01 -0.00 9 1 0.13 0.34 0.72 -0.01 -0.01 -0.05 -0.00 -0.02 -0.04 10 1 -0.26 0.02 -0.12 -0.36 -0.01 -0.39 -0.13 -0.00 -0.14 11 1 -0.28 0.03 -0.16 0.53 0.12 0.46 0.17 0.01 0.13 12 1 0.22 -0.21 -0.12 0.18 -0.24 -0.09 -0.16 0.12 0.11 13 1 0.07 0.00 0.00 0.08 0.04 0.04 0.41 0.07 0.11 14 1 -0.10 -0.00 -0.02 -0.17 -0.06 -0.02 -0.29 -0.15 0.01 15 1 -0.00 0.00 0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.03 16 1 0.05 -0.01 -0.00 -0.00 -0.01 0.01 0.05 -0.01 0.00 17 1 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.03 -0.03 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.15 -0.09 19 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.12 -0.09 -0.06 20 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.28 0.22 21 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.04 -0.03 22 8 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.08 -0.15 -0.13 23 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.24 0.20 0.19 24 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.00 -0.02 25 1 -0.02 -0.00 -0.01 0.03 0.02 0.01 -0.26 -0.06 -0.15 26 1 -0.01 -0.04 0.02 -0.00 0.04 0.00 0.08 -0.09 -0.16 46 47 48 A A A Frequencies -- 1286.3392 1297.0859 1346.5431 Red. masses -- 1.3842 1.4849 1.6941 Frc consts -- 1.3494 1.4719 1.8098 IR Inten -- 5.2205 21.6876 2.8976 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 2 6 -0.00 -0.05 -0.03 -0.03 -0.07 -0.07 -0.00 -0.01 -0.00 3 6 -0.03 0.06 0.04 0.08 0.07 0.06 -0.00 -0.00 0.00 4 6 -0.01 -0.09 -0.07 -0.05 0.05 0.02 0.00 -0.00 -0.00 5 6 0.05 0.06 0.05 0.00 -0.01 -0.03 0.01 0.01 0.00 6 1 -0.35 0.53 0.10 0.08 -0.22 0.02 -0.01 0.03 0.00 7 6 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 8 8 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 9 1 -0.03 -0.07 -0.13 -0.01 -0.02 -0.04 -0.00 -0.01 -0.01 10 1 0.26 -0.00 0.24 0.10 -0.01 0.05 0.02 -0.00 0.02 11 1 -0.28 -0.01 -0.21 -0.08 -0.02 -0.08 -0.02 0.01 -0.01 12 1 0.23 -0.33 -0.15 -0.19 0.17 0.09 0.03 -0.04 -0.01 13 1 0.13 0.09 0.05 0.58 0.14 0.13 0.04 0.01 0.00 14 1 -0.19 -0.07 -0.06 -0.57 -0.24 -0.02 0.00 -0.01 0.00 15 1 0.03 -0.01 -0.03 -0.01 -0.00 -0.03 0.00 0.00 0.00 16 1 -0.06 -0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.01 17 1 -0.03 -0.04 -0.01 -0.03 -0.02 -0.00 0.00 -0.01 -0.01 18 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.12 0.11 19 6 0.02 0.00 -0.00 -0.01 0.00 0.02 -0.12 -0.08 -0.09 20 6 -0.00 0.02 0.02 0.01 -0.04 -0.05 -0.01 0.04 0.02 21 8 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.04 -0.00 0.00 22 8 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.00 -0.00 -0.00 23 6 0.01 0.00 0.02 -0.05 -0.03 -0.04 -0.03 -0.02 -0.00 24 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.02 -0.01 25 1 -0.10 -0.05 -0.03 0.12 0.08 0.03 0.64 0.06 0.15 26 1 -0.02 -0.05 0.01 -0.03 0.14 0.05 0.46 -0.44 -0.32 49 50 51 A A A Frequencies -- 1355.0292 1391.6476 1436.5160 Red. masses -- 1.3156 1.8883 2.4159 Frc consts -- 1.4233 2.1547 2.9373 IR Inten -- 7.1904 10.1981 12.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.03 0.05 0.04 0.09 -0.02 -0.01 2 6 -0.08 -0.03 -0.03 -0.10 -0.06 -0.05 0.00 -0.03 0.01 3 6 -0.05 -0.04 -0.03 -0.10 0.07 0.02 -0.04 0.02 0.01 4 6 -0.00 0.05 0.03 0.12 -0.01 0.00 0.05 -0.01 0.01 5 6 -0.05 0.06 0.03 0.05 -0.12 -0.06 -0.04 -0.02 0.01 6 1 0.28 -0.23 -0.06 -0.36 0.21 0.07 0.16 -0.07 -0.10 7 6 0.01 -0.03 -0.03 -0.04 0.06 0.03 -0.01 0.01 -0.01 8 8 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.00 -0.00 -0.00 9 1 -0.03 -0.09 -0.17 0.06 0.14 0.28 0.01 0.02 0.04 10 1 0.21 -0.04 0.07 -0.24 0.06 -0.05 0.04 0.00 -0.01 11 1 0.06 -0.01 0.01 -0.01 -0.01 0.03 0.12 -0.04 0.05 12 1 0.34 -0.28 -0.10 -0.20 0.30 0.16 -0.09 0.16 0.04 13 1 0.50 0.03 0.06 0.29 0.12 0.11 0.18 0.06 0.02 14 1 0.49 0.02 0.05 0.45 -0.04 0.04 -0.13 0.03 -0.07 15 1 0.10 -0.07 -0.11 0.11 -0.07 -0.16 -0.32 0.27 -0.04 16 1 -0.04 0.01 0.03 -0.06 -0.01 0.07 -0.33 -0.02 -0.06 17 1 0.07 -0.12 -0.07 0.04 -0.20 -0.09 -0.36 -0.01 0.16 18 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.20 0.11 0.03 19 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.23 -0.03 -0.03 20 6 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.03 21 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.03 24 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 25 1 -0.02 -0.01 -0.00 0.02 0.01 0.02 -0.25 -0.21 -0.15 26 1 -0.01 0.01 0.01 -0.00 0.02 0.01 0.03 -0.33 -0.19 52 53 54 A A A Frequencies -- 1443.8291 1474.0159 1508.3619 Red. masses -- 1.4618 1.4748 1.0545 Frc consts -- 1.7954 1.8880 1.4136 IR Inten -- 4.8500 6.0790 13.5007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.02 2 6 0.03 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 -0.00 -0.00 4 6 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 5 6 -0.01 -0.01 0.01 0.04 0.01 0.02 0.01 -0.01 -0.01 6 1 0.05 -0.02 -0.03 0.05 0.01 0.02 -0.03 0.01 0.00 7 6 -0.01 0.00 -0.00 -0.18 0.04 -0.05 -0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 0.03 -0.03 -0.03 0.00 -0.00 -0.00 9 1 0.00 0.01 0.02 0.08 0.18 0.38 0.00 0.00 0.01 10 1 0.03 0.00 -0.00 0.66 0.03 0.26 -0.02 0.01 -0.02 11 1 0.04 -0.02 0.02 0.41 -0.15 0.24 -0.00 -0.01 -0.00 12 1 -0.06 0.07 0.01 0.00 -0.02 -0.01 0.03 -0.01 0.00 13 1 0.02 0.02 0.00 -0.03 -0.00 -0.00 0.08 0.02 0.01 14 1 -0.12 -0.01 -0.04 -0.04 0.00 -0.01 0.00 0.02 -0.03 15 1 0.44 -0.35 0.12 -0.00 0.01 0.02 0.30 -0.29 -0.11 16 1 0.46 -0.08 0.17 -0.01 0.00 -0.01 -0.04 0.50 -0.45 17 1 0.49 -0.03 -0.27 -0.00 0.02 0.01 -0.03 0.51 0.30 18 6 -0.09 0.05 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 19 6 0.10 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 20 6 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 25 1 -0.10 -0.08 -0.07 0.02 0.01 0.02 -0.00 -0.01 -0.00 26 1 0.01 -0.13 -0.08 -0.01 0.01 0.02 0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 1527.3330 1542.6480 1599.8292 Red. masses -- 1.0912 1.0856 3.1441 Frc consts -- 1.4998 1.5221 4.7413 IR Inten -- 13.3121 19.8156 19.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 2 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.12 0.06 0.03 3 6 -0.05 -0.01 -0.01 -0.00 0.01 0.00 -0.06 -0.10 -0.06 4 6 0.02 0.01 0.01 0.01 -0.01 -0.00 -0.15 0.23 0.09 5 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.15 -0.20 -0.08 6 1 -0.01 0.00 -0.01 0.05 -0.03 -0.02 -0.36 0.21 0.06 7 6 0.00 0.00 0.00 0.01 -0.03 -0.07 -0.03 0.03 0.01 8 8 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 0.01 0.02 0.04 0.02 0.04 0.08 10 1 -0.03 0.00 -0.01 -0.26 -0.08 0.68 -0.17 0.02 0.10 11 1 -0.01 -0.00 -0.00 -0.03 0.62 0.26 -0.04 0.11 0.04 12 1 0.04 -0.00 0.00 -0.04 0.04 0.01 0.44 -0.39 -0.08 13 1 0.16 0.02 0.02 -0.01 0.01 0.00 0.34 -0.06 -0.01 14 1 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.15 0.02 0.03 15 1 0.10 0.10 0.69 0.01 -0.01 0.01 -0.13 0.06 -0.08 16 1 -0.45 -0.20 0.08 -0.00 0.01 -0.01 0.12 -0.04 0.05 17 1 0.33 0.33 0.02 0.00 0.01 0.01 -0.08 -0.11 -0.04 18 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.01 19 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 24 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 26 1 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.06 58 59 60 A A A Frequencies -- 1609.1486 1834.1906 1893.4716 Red. masses -- 3.4436 12.5052 12.3927 Frc consts -- 5.2536 24.7873 26.1778 IR Inten -- 14.6786 573.0486 252.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.24 -0.05 -0.05 0.00 -0.01 0.00 0.01 -0.00 0.01 3 6 0.32 0.03 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 4 6 -0.17 0.07 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 6 0.07 -0.04 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 6 1 -0.21 0.12 0.10 0.00 -0.03 0.01 0.01 -0.00 0.00 7 6 -0.02 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.01 0.00 10 1 0.01 -0.00 0.06 -0.08 -0.01 0.03 0.07 0.00 -0.01 11 1 -0.02 0.04 0.01 -0.03 0.05 0.01 0.03 -0.03 0.00 12 1 0.01 -0.16 -0.04 -0.00 -0.00 0.01 -0.01 0.00 0.01 13 1 -0.47 -0.10 -0.03 -0.00 0.00 -0.01 0.01 -0.00 0.00 14 1 0.51 -0.04 0.08 0.01 0.02 -0.02 -0.01 0.00 0.00 15 1 0.12 -0.02 0.21 -0.07 0.05 0.02 -0.06 0.04 0.02 16 1 -0.23 -0.01 -0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.01 17 1 0.16 0.14 0.02 -0.03 -0.01 0.00 -0.03 0.00 0.01 18 6 -0.07 0.02 0.02 -0.04 0.04 0.03 0.02 -0.04 -0.02 19 6 0.07 -0.03 0.00 -0.06 -0.01 -0.02 -0.05 -0.02 -0.02 20 6 0.01 0.00 0.00 0.55 0.09 0.08 0.59 0.05 0.05 21 8 -0.01 -0.00 -0.00 -0.37 -0.03 -0.03 -0.35 -0.03 -0.03 22 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 23 6 -0.01 0.01 0.00 0.38 -0.39 -0.20 -0.41 0.37 0.18 24 8 0.01 -0.01 -0.00 -0.27 0.24 0.11 0.25 -0.22 -0.10 25 1 -0.04 -0.01 -0.08 0.12 0.01 0.03 0.14 0.02 0.01 26 1 0.01 -0.03 -0.08 0.08 -0.08 -0.07 -0.09 0.10 0.04 61 62 63 A A A Frequencies -- 2970.7414 3035.6548 3062.4850 Red. masses -- 1.0712 1.0417 1.0905 Frc consts -- 5.5698 5.6559 6.0262 IR Inten -- 56.9718 21.7358 7.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 0.03 -0.02 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 7 6 0.04 0.02 -0.06 0.00 0.00 0.00 -0.00 -0.09 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 10 1 0.02 0.17 -0.00 -0.00 -0.00 -0.00 -0.01 0.98 0.07 11 1 -0.50 -0.39 0.75 -0.00 -0.00 0.00 0.08 0.05 -0.12 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.22 0.31 -0.08 -0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.03 -0.28 -0.34 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 0.26 -0.35 0.68 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3097.6079 3130.5838 3158.9770 Red. masses -- 1.0929 1.1032 1.0884 Frc consts -- 6.1787 6.3702 6.3994 IR Inten -- 9.7241 6.0655 10.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.08 -0.03 -0.08 -0.03 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 0.02 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.04 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.04 0.08 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.14 -0.11 -0.11 13 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.17 0.77 0.50 14 1 0.01 -0.04 -0.04 0.02 -0.09 -0.10 0.04 -0.17 -0.18 15 1 -0.35 -0.46 0.09 0.42 0.55 -0.14 -0.01 -0.01 0.00 16 1 -0.04 0.38 0.41 -0.06 0.45 0.52 -0.00 -0.00 -0.00 17 1 0.20 -0.25 0.47 0.00 -0.03 0.02 -0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3174.4690 3177.5060 3199.0897 Red. masses -- 1.0881 1.0875 1.0897 Frc consts -- 6.4602 6.4692 6.5706 IR Inten -- 5.5687 17.2954 5.3254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 2 6 0.00 -0.01 -0.01 0.01 -0.05 -0.06 0.00 0.00 -0.00 3 6 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 4 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.04 5 6 -0.04 -0.03 -0.06 0.01 0.01 0.01 -0.01 -0.00 -0.01 6 1 0.53 0.37 0.72 -0.08 -0.05 -0.10 0.08 0.06 0.11 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.09 -0.06 -0.06 -0.03 -0.02 -0.02 0.67 0.49 0.49 13 1 0.02 -0.07 -0.05 -0.05 0.22 0.14 -0.04 0.17 0.11 14 1 -0.02 0.11 0.12 -0.14 0.63 0.68 -0.00 0.01 0.01 15 1 0.01 0.01 -0.00 0.04 0.05 -0.01 0.00 0.00 -0.00 16 1 -0.00 0.01 0.01 -0.01 0.08 0.09 -0.00 0.00 0.00 17 1 0.00 -0.00 0.01 0.01 -0.02 0.03 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 24 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3257.5681 3276.4375 3762.9032 Red. masses -- 1.0918 1.0968 1.0665 Frc consts -- 6.8263 6.9372 8.8976 IR Inten -- 1.1024 1.1589 30.6925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.01 9 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.92 -0.38 0.07 10 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.06 -0.01 -0.05 -0.03 -0.00 -0.02 0.00 0.00 -0.00 19 6 -0.01 0.02 0.02 0.03 -0.05 -0.06 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 21 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 0.12 -0.18 -0.26 -0.34 0.50 0.72 0.00 -0.00 -0.00 26 1 0.70 0.12 0.62 0.25 0.04 0.21 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 196.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1979.443249 2920.516478 4477.662335 X 0.997666 -0.068268 -0.001374 Y 0.068268 0.997667 -0.000300 Z 0.001391 0.000205 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04376 0.02966 0.01934 Rotational constants (GHZ): 0.91174 0.61795 0.40305 1 imaginary frequencies ignored. Zero-point vibrational energy 540350.8 (Joules/Mol) 129.14693 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.11 114.97 167.55 200.86 207.24 (Kelvin) 219.60 255.19 295.10 332.65 348.24 392.77 415.38 471.62 523.51 591.25 605.19 697.08 822.49 866.55 899.92 1003.91 1025.95 1062.86 1099.42 1158.69 1232.13 1280.46 1300.84 1312.80 1322.99 1367.67 1380.22 1424.16 1476.54 1507.08 1540.79 1547.87 1570.76 1580.76 1644.11 1689.10 1760.38 1816.88 1827.26 1850.76 1866.22 1937.38 1949.58 2002.27 2066.83 2077.35 2120.78 2170.20 2197.49 2219.53 2301.80 2315.21 2638.99 2724.28 4274.23 4367.63 4406.23 4456.77 4504.21 4545.06 4567.35 4571.72 4602.78 4686.91 4714.06 5413.98 Zero-point correction= 0.205809 (Hartree/Particle) Thermal correction to Energy= 0.219228 Thermal correction to Enthalpy= 0.220172 Thermal correction to Gibbs Free Energy= 0.165957 Sum of electronic and zero-point Energies= -688.894844 Sum of electronic and thermal Energies= -688.881425 Sum of electronic and thermal Enthalpies= -688.880481 Sum of electronic and thermal Free Energies= -688.934696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 137.568 50.316 114.106 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.626 Vibrational 135.790 44.355 40.754 Vibration 1 0.595 1.979 4.926 Vibration 2 0.600 1.963 3.893 Vibration 3 0.608 1.936 3.158 Vibration 4 0.615 1.914 2.809 Vibration 5 0.616 1.909 2.750 Vibration 6 0.619 1.900 2.639 Vibration 7 0.628 1.870 2.356 Vibration 8 0.640 1.833 2.087 Vibration 9 0.653 1.793 1.870 Vibration 10 0.658 1.776 1.788 Vibration 11 0.676 1.723 1.577 Vibration 12 0.685 1.695 1.482 Vibration 13 0.711 1.620 1.271 Vibration 14 0.737 1.547 1.106 Vibration 15 0.775 1.446 0.923 Vibration 16 0.783 1.425 0.890 Vibration 17 0.841 1.284 0.698 Vibration 18 0.928 1.093 0.501 Vibration 19 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.462706D-76 -76.334695 -175.767130 Total V=0 0.214125D+19 18.330668 42.207922 Vib (Bot) 0.235424D-90 -90.628150 -208.679027 Vib (Bot) 1 0.436816D+01 0.640299 1.474343 Vib (Bot) 2 0.257730D+01 0.411166 0.946744 Vib (Bot) 3 0.175627D+01 0.244590 0.563190 Vib (Bot) 4 0.145668D+01 0.163364 0.376161 Vib (Bot) 5 0.141014D+01 0.149263 0.343691 Vib (Bot) 6 0.132747D+01 0.123024 0.283272 Vib (Bot) 7 0.113341D+01 0.054388 0.125232 Vib (Bot) 8 0.970252D+00 -0.013116 -0.030200 Vib (Bot) 9 0.851424D+00 -0.069854 -0.160845 Vib (Bot) 10 0.809354D+00 -0.091862 -0.211519 Vib (Bot) 11 0.706868D+00 -0.150661 -0.346911 Vib (Bot) 12 0.662848D+00 -0.178586 -0.411210 Vib (Bot) 13 0.570792D+00 -0.243522 -0.560730 Vib (Bot) 14 0.502438D+00 -0.298918 -0.688284 Vib (Bot) 15 0.430228D+00 -0.366301 -0.843440 Vib (Bot) 16 0.417247D+00 -0.379607 -0.874078 Vib (Bot) 17 0.343866D+00 -0.463611 -1.067504 Vib (Bot) 18 0.268784D+00 -0.570597 -1.313848 Vib (Bot) 19 0.247339D+00 -0.606708 -1.396997 Vib (V=0) 0.108946D+05 4.037213 9.296026 Vib (V=0) 1 0.489669D+01 0.689902 1.588559 Vib (V=0) 2 0.312536D+01 0.494900 1.139549 Vib (V=0) 3 0.232605D+01 0.366620 0.844173 Vib (V=0) 4 0.204010D+01 0.309652 0.713001 Vib (V=0) 5 0.199616D+01 0.300196 0.691226 Vib (V=0) 6 0.191851D+01 0.282964 0.651548 Vib (V=0) 7 0.173880D+01 0.240249 0.553194 Vib (V=0) 8 0.159151D+01 0.201809 0.464682 Vib (V=0) 9 0.148738D+01 0.172422 0.397017 Vib (V=0) 10 0.145134D+01 0.161770 0.372489 Vib (V=0) 11 0.136583D+01 0.135397 0.311763 Vib (V=0) 12 0.133028D+01 0.123943 0.285390 Vib (V=0) 13 0.125882D+01 0.099963 0.230173 Vib (V=0) 14 0.120883D+01 0.082366 0.189655 Vib (V=0) 15 0.115962D+01 0.064315 0.148091 Vib (V=0) 16 0.115123D+01 0.061160 0.140827 Vib (V=0) 17 0.110683D+01 0.044081 0.101501 Vib (V=0) 18 0.106767D+01 0.028435 0.065475 Vib (V=0) 19 0.105783D+01 0.024417 0.056221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.182126D+07 6.260373 14.415041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000317 -0.000003719 0.000005737 2 6 0.000016913 -0.000028515 -0.000016043 3 6 -0.000017055 0.000012545 -0.000016544 4 6 -0.000013330 0.000002956 0.000017341 5 6 0.000017666 -0.000006559 0.000000674 6 1 0.000002705 -0.000005470 0.000005354 7 6 0.000000645 0.000001758 0.000004517 8 8 0.000003695 -0.000010369 -0.000000506 9 1 -0.000005795 0.000003565 -0.000000596 10 1 -0.000002686 0.000013672 -0.000016968 11 1 -0.000005056 -0.000002757 -0.000000034 12 1 -0.000000167 -0.000000880 0.000000335 13 1 0.000000730 0.000000063 0.000000772 14 1 0.000001161 0.000001473 0.000002468 15 1 0.000001509 0.000003434 -0.000001011 16 1 0.000001246 -0.000002208 -0.000000093 17 1 -0.000003126 0.000000705 -0.000000064 18 6 0.000000466 0.000013643 -0.000015963 19 6 -0.000016698 0.000037521 0.000033731 20 6 0.000024705 -0.000021193 -0.000019494 21 8 -0.000003492 0.000012716 0.000001145 22 8 0.000000787 0.000001352 0.000018581 23 6 -0.000012023 -0.000008561 -0.000012503 24 8 0.000005397 -0.000007286 0.000010935 25 1 0.000002644 -0.000007775 -0.000001837 26 1 -0.000001158 -0.000000112 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037521 RMS 0.000011129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021697 RMS 0.000004370 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 --- -0.02212 0.00120 0.00156 0.00239 0.00272 Eigenvalues --- 0.00472 0.00695 0.00975 0.01141 0.01543 Eigenvalues --- 0.01592 0.01762 0.01862 0.01982 0.02173 Eigenvalues --- 0.02308 0.02684 0.02782 0.03138 0.03583 Eigenvalues --- 0.03796 0.04471 0.04537 0.04604 0.04679 Eigenvalues --- 0.04798 0.04979 0.05121 0.05868 0.05872 Eigenvalues --- 0.06966 0.07587 0.08146 0.10170 0.11106 Eigenvalues --- 0.11597 0.12028 0.12572 0.12876 0.12902 Eigenvalues --- 0.14905 0.15574 0.15992 0.16645 0.17768 Eigenvalues --- 0.19332 0.21419 0.24069 0.25626 0.28219 Eigenvalues --- 0.29747 0.30928 0.31153 0.31591 0.33189 Eigenvalues --- 0.33554 0.34053 0.34820 0.35239 0.35374 Eigenvalues --- 0.35643 0.36084 0.36427 0.37349 0.37720 Eigenvalues --- 0.38741 0.41345 0.43388 0.47826 0.50987 Eigenvalues --- 0.86047 0.89913 Eigenvectors required to have negative eigenvalues: R14 R7 D67 D29 D12 1 -0.54199 -0.53227 0.16694 0.16246 -0.15333 D65 D32 D13 D74 D73 1 -0.14930 0.14387 -0.13382 -0.13102 -0.12364 Angle between quadratic step and forces= 71.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079477 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83727 -0.00000 0.00000 -0.00007 -0.00007 2.83720 R2 2.06998 0.00000 0.00000 0.00003 0.00003 2.07001 R3 2.06958 -0.00000 0.00000 -0.00001 -0.00001 2.06957 R4 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 R5 2.63066 -0.00001 0.00000 -0.00000 -0.00000 2.63066 R6 2.05467 -0.00000 0.00000 -0.00001 -0.00001 2.05466 R7 4.37856 0.00002 0.00000 0.00111 0.00111 4.37967 R8 2.64174 0.00001 0.00000 -0.00004 -0.00004 2.64170 R9 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 R10 2.63722 -0.00002 0.00000 0.00014 0.00014 2.63736 R11 2.05434 -0.00000 0.00000 -0.00001 -0.00001 2.05433 R12 2.05523 -0.00000 0.00000 0.00002 0.00002 2.05525 R13 2.84345 -0.00001 0.00000 0.00003 0.00003 2.84348 R14 4.15451 0.00001 0.00000 -0.00226 -0.00226 4.15225 R15 2.69267 -0.00001 0.00000 -0.00002 -0.00002 2.69265 R16 2.07478 -0.00000 0.00000 -0.00001 -0.00001 2.07477 R17 2.08767 0.00000 0.00000 -0.00001 -0.00001 2.08766 R18 1.83083 -0.00000 0.00000 -0.00001 -0.00001 1.83082 R19 4.52018 -0.00001 0.00000 -0.00215 -0.00215 4.51803 R20 2.64834 -0.00001 0.00000 0.00008 0.00008 2.64842 R21 2.80581 0.00001 0.00000 0.00020 0.00020 2.80601 R22 2.04384 -0.00000 0.00000 0.00003 0.00003 2.04387 R23 2.78302 -0.00001 0.00000 -0.00024 -0.00024 2.78278 R24 2.04136 -0.00000 0.00000 -0.00001 -0.00001 2.04135 R25 2.27537 0.00000 0.00000 -0.00000 -0.00000 2.27537 R26 2.65436 0.00001 0.00000 0.00026 0.00026 2.65462 R27 2.63452 -0.00001 0.00000 -0.00022 -0.00022 2.63431 R28 2.27647 0.00000 0.00000 0.00003 0.00003 2.27649 A1 1.93535 0.00000 0.00000 -0.00001 -0.00001 1.93534 A2 1.94919 0.00000 0.00000 0.00003 0.00003 1.94922 A3 1.92318 0.00000 0.00000 0.00001 0.00001 1.92318 A4 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90297 A5 1.86602 -0.00000 0.00000 -0.00008 -0.00008 1.86594 A6 1.88453 0.00000 0.00000 0.00005 0.00005 1.88458 A7 2.14583 0.00000 0.00000 0.00012 0.00012 2.14596 A8 2.00772 -0.00000 0.00000 0.00002 0.00002 2.00774 A9 1.87592 0.00001 0.00000 0.00023 0.00023 1.87615 A10 2.06047 -0.00000 0.00000 0.00000 0.00000 2.06047 A11 1.68322 -0.00001 0.00000 -0.00038 -0.00038 1.68284 A12 1.48502 -0.00000 0.00000 -0.00023 -0.00023 1.48479 A13 2.15614 0.00001 0.00000 -0.00001 -0.00001 2.15613 A14 2.05513 -0.00000 0.00000 0.00001 0.00001 2.05514 A15 2.05509 -0.00000 0.00000 0.00003 0.00003 2.05512 A16 2.14730 0.00000 0.00000 -0.00008 -0.00008 2.14722 A17 2.06511 -0.00000 0.00000 0.00004 0.00004 2.06515 A18 2.04868 -0.00000 0.00000 0.00003 0.00003 2.04871 A19 2.07340 -0.00000 0.00000 -0.00018 -0.00018 2.07322 A20 2.11809 0.00000 0.00000 0.00000 0.00000 2.11810 A21 1.73584 -0.00000 0.00000 0.00044 0.00044 1.73628 A22 1.98873 -0.00000 0.00000 -0.00024 -0.00024 1.98848 A23 1.57477 0.00000 0.00000 0.00059 0.00059 1.57536 A24 1.81913 -0.00000 0.00000 -0.00015 -0.00015 1.81898 A25 1.89636 0.00000 0.00000 0.00005 0.00005 1.89641 A26 1.90516 -0.00000 0.00000 -0.00020 -0.00021 1.90495 A27 1.89931 0.00000 0.00000 0.00004 0.00004 1.89935 A28 1.94870 0.00000 0.00000 0.00000 0.00000 1.94870 A29 1.93735 -0.00000 0.00000 0.00006 0.00006 1.93741 A30 1.87622 0.00000 0.00000 0.00005 0.00005 1.87627 A31 1.88131 -0.00000 0.00000 -0.00002 -0.00002 1.88129 A32 2.32693 0.00001 0.00000 0.00071 0.00071 2.32764 A33 1.93986 0.00000 0.00000 0.00040 0.00040 1.94026 A34 1.71144 -0.00000 0.00000 0.00018 0.00018 1.71163 A35 1.55994 -0.00000 0.00000 0.00036 0.00036 1.56030 A36 1.86050 0.00000 0.00000 -0.00015 -0.00015 1.86035 A37 2.20065 -0.00000 0.00000 -0.00027 -0.00027 2.20038 A38 2.08678 0.00000 0.00000 -0.00010 -0.00010 2.08669 A39 1.88988 0.00000 0.00000 -0.00040 -0.00040 1.88947 A40 1.67256 -0.00001 0.00000 -0.00036 -0.00036 1.67220 A41 1.58263 0.00000 0.00000 0.00008 0.00008 1.58271 A42 1.87957 0.00001 0.00000 0.00014 0.00014 1.87971 A43 2.20554 -0.00000 0.00000 0.00009 0.00009 2.20563 A44 2.09422 -0.00000 0.00000 0.00008 0.00008 2.09429 A45 2.28635 0.00000 0.00000 0.00014 0.00014 2.28649 A46 1.88341 -0.00000 0.00000 -0.00006 -0.00006 1.88335 A47 2.11330 -0.00000 0.00000 -0.00007 -0.00007 2.11322 A48 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A49 1.89044 -0.00000 0.00000 0.00005 0.00005 1.89049 A50 2.27425 -0.00000 0.00000 -0.00014 -0.00014 2.27410 A51 2.11825 0.00000 0.00000 0.00009 0.00009 2.11833 A52 1.67995 -0.00000 0.00000 -0.00013 -0.00013 1.67981 D1 -2.52321 0.00000 0.00000 0.00158 0.00158 -2.52163 D2 1.01785 0.00000 0.00000 0.00118 0.00118 1.01903 D3 -0.60094 0.00000 0.00000 0.00133 0.00133 -0.59960 D4 -0.39697 0.00000 0.00000 0.00160 0.00160 -0.39538 D5 -3.13910 0.00000 0.00000 0.00120 0.00120 -3.13791 D6 1.52530 0.00000 0.00000 0.00135 0.00135 1.52665 D7 1.69747 0.00000 0.00000 0.00168 0.00168 1.69915 D8 -1.04466 0.00000 0.00000 0.00128 0.00128 -1.04338 D9 -2.66345 0.00000 0.00000 0.00143 0.00143 -2.66201 D10 3.05051 0.00000 0.00000 -0.00005 -0.00005 3.05046 D11 0.10971 0.00000 0.00000 -0.00024 -0.00024 0.10947 D12 -0.50185 0.00000 0.00000 0.00037 0.00037 -0.50148 D13 2.84054 0.00000 0.00000 0.00018 0.00018 2.84072 D14 1.03141 -0.00000 0.00000 -0.00010 -0.00010 1.03131 D15 -1.90938 -0.00000 0.00000 -0.00029 -0.00029 -1.90967 D16 3.13402 -0.00000 0.00000 -0.00072 -0.00072 3.13331 D17 1.19984 -0.00000 0.00000 -0.00064 -0.00064 1.19920 D18 -0.89882 -0.00000 0.00000 -0.00070 -0.00070 -0.89951 D19 -0.92308 0.00000 0.00000 -0.00068 -0.00068 -0.92376 D20 -2.85726 -0.00000 0.00000 -0.00060 -0.00060 -2.85786 D21 1.32727 0.00000 0.00000 -0.00066 -0.00066 1.32661 D22 1.13176 0.00000 0.00000 -0.00068 -0.00068 1.13108 D23 -0.80242 -0.00000 0.00000 -0.00060 -0.00060 -0.80302 D24 -2.90108 -0.00000 0.00000 -0.00066 -0.00066 -2.90174 D25 0.00586 -0.00000 0.00000 -0.00017 -0.00017 0.00569 D26 -2.90530 -0.00000 0.00000 -0.00011 -0.00011 -2.90541 D27 2.94666 0.00000 0.00000 0.00002 0.00002 2.94668 D28 0.03550 0.00000 0.00000 0.00008 0.00008 0.03558 D29 0.60441 0.00000 0.00000 0.00084 0.00084 0.60525 D30 -3.03770 0.00000 0.00000 -0.00018 -0.00018 -3.03788 D31 -1.06269 -0.00000 0.00000 -0.00005 -0.00005 -1.06274 D32 -2.76559 0.00000 0.00000 0.00078 0.00078 -2.76481 D33 -0.12451 0.00000 0.00000 -0.00025 -0.00025 -0.12475 D34 1.85050 -0.00000 0.00000 -0.00011 -0.00011 1.85039 D35 0.64387 -0.00000 0.00000 -0.00088 -0.00088 0.64299 D36 2.77272 -0.00000 0.00000 -0.00098 -0.00097 2.77174 D37 -1.46760 -0.00000 0.00000 -0.00101 -0.00101 -1.46861 D38 -2.97587 -0.00000 0.00000 -0.00185 -0.00185 -2.97772 D39 -0.84702 -0.00000 0.00000 -0.00194 -0.00194 -0.84896 D40 1.19584 -0.00000 0.00000 -0.00197 -0.00197 1.19387 D41 -1.28771 -0.00000 0.00000 -0.00133 -0.00133 -1.28904 D42 0.84114 -0.00000 0.00000 -0.00142 -0.00142 0.83971 D43 2.88400 -0.00000 0.00000 -0.00145 -0.00145 2.88255 D44 0.83052 -0.00000 0.00000 -0.00067 -0.00067 0.82985 D45 2.77400 -0.00000 0.00000 -0.00063 -0.00063 2.77337 D46 -1.41848 -0.00000 0.00000 -0.00066 -0.00066 -1.41914 D47 -1.25123 -0.00000 0.00000 -0.00064 -0.00064 -1.25187 D48 0.69225 -0.00000 0.00000 -0.00060 -0.00060 0.69165 D49 2.78296 -0.00000 0.00000 -0.00063 -0.00063 2.78233 D50 3.02802 -0.00000 0.00000 -0.00053 -0.00053 3.02749 D51 -1.31169 -0.00000 0.00000 -0.00049 -0.00049 -1.31218 D52 0.77902 0.00000 0.00000 -0.00052 -0.00052 0.77850 D53 3.06834 -0.00001 0.00000 -0.00170 -0.00170 3.06665 D54 0.96623 -0.00000 0.00000 -0.00147 -0.00147 0.96476 D55 -1.12695 -0.00000 0.00000 -0.00158 -0.00158 -1.12853 D56 -0.30112 0.00000 0.00000 0.00336 0.00336 -0.29776 D57 1.79583 0.00000 0.00000 0.00328 0.00329 1.79912 D58 -2.35856 0.00000 0.00000 0.00339 0.00339 -2.35517 D59 -0.06385 -0.00000 0.00000 -0.00370 -0.00370 -0.06755 D60 0.05807 0.00000 0.00000 0.00080 0.00080 0.05887 D61 1.84830 -0.00000 0.00000 0.00029 0.00029 1.84859 D62 -1.77446 0.00000 0.00000 0.00098 0.00098 -1.77347 D63 -1.78834 0.00001 0.00000 0.00050 0.00049 -1.78784 D64 0.00189 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D65 2.66232 0.00000 0.00000 0.00068 0.00068 2.66300 D66 1.89970 0.00000 0.00000 0.00148 0.00148 1.90117 D67 -2.59326 -0.00000 0.00000 0.00097 0.00097 -2.59229 D68 0.06717 0.00000 0.00000 0.00166 0.00166 0.06883 D69 -1.91025 -0.00000 0.00000 -0.00038 -0.00038 -1.91063 D70 1.20711 -0.00000 0.00000 -0.00054 -0.00054 1.20658 D71 0.09663 0.00000 0.00000 0.00008 0.00008 0.09671 D72 -3.06920 0.00000 0.00000 -0.00008 -0.00008 -3.06927 D73 2.73438 0.00000 0.00000 -0.00089 -0.00089 2.73349 D74 -0.43144 0.00000 0.00000 -0.00104 -0.00104 -0.43249 D75 -1.27995 -0.00000 0.00000 -0.00077 -0.00077 -1.28072 D76 1.84404 0.00000 0.00000 -0.00058 -0.00058 1.84346 D77 3.06037 -0.00001 0.00000 -0.00023 -0.00023 3.06013 D78 -0.09883 0.00000 0.00000 -0.00004 -0.00004 -0.09887 D79 0.36357 -0.00001 0.00000 -0.00088 -0.00088 0.36269 D80 -2.79563 -0.00000 0.00000 -0.00068 -0.00068 -2.79631 D81 0.16087 -0.00000 0.00000 0.00009 0.00009 0.16097 D82 -2.99624 0.00000 0.00000 0.00027 0.00027 -2.99597 D83 -0.16015 0.00000 0.00000 -0.00011 -0.00011 -0.16026 D84 3.00308 0.00000 0.00000 0.00004 0.00004 3.00312 D85 -0.62601 0.00000 0.00000 0.00180 0.00180 -0.62421 D86 2.48864 0.00000 0.00000 0.00162 0.00162 2.49026 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-1.059373D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5014 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,19) 2.3176 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3979 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0876 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5047 -DE/DX = 0.0 ! ! R14 R(5,18) 2.1973 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4249 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0979 -DE/DX = 0.0 ! ! R17 R(7,11) 1.1047 -DE/DX = 0.0 ! ! R18 R(8,9) 0.9688 -DE/DX = 0.0 ! ! R19 R(10,24) 2.3908 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4015 -DE/DX = 0.0 ! ! R21 R(18,23) 1.4849 -DE/DX = 0.0 ! ! R22 R(18,26) 1.0816 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4726 -DE/DX = 0.0 ! ! R24 R(19,25) 1.0802 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2041 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4048 -DE/DX = 0.0 ! ! R27 R(22,23) 1.394 -DE/DX = 0.0 ! ! R28 R(23,24) 1.2047 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.8869 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6819 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1902 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.0322 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.9106 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9785 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9543 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.0353 -DE/DX = 0.0 ! ! A9 A(1,2,19) 107.4956 -DE/DX = 0.0 ! ! A10 A(3,2,14) 118.0561 -DE/DX = 0.0 ! ! A11 A(3,2,19) 96.4194 -DE/DX = 0.0 ! ! A12 A(14,2,19) 85.0721 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.5372 -DE/DX = 0.0 ! ! A14 A(2,3,13) 117.7511 -DE/DX = 0.0 ! ! A15 A(4,3,13) 117.7497 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.0265 -DE/DX = 0.0 ! ! A17 A(3,4,12) 118.3243 -DE/DX = 0.0 ! ! A18 A(5,4,12) 117.3825 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.7865 -DE/DX = 0.0 ! ! A20 A(4,5,7) 121.358 -DE/DX = 0.0 ! ! A21 A(4,5,18) 99.4814 -DE/DX = 0.0 ! ! A22 A(6,5,7) 113.9315 -DE/DX = 0.0 ! ! A23 A(6,5,18) 90.2613 -DE/DX = 0.0 ! ! A24 A(7,5,18) 104.2198 -DE/DX = 0.0 ! ! A25 A(5,7,8) 108.6562 -DE/DX = 0.0 ! ! A26 A(5,7,10) 109.1458 -DE/DX = 0.0 ! ! A27 A(5,7,11) 108.8249 -DE/DX = 0.0 ! ! A28 A(8,7,10) 111.6523 -DE/DX = 0.0 ! ! A29 A(8,7,11) 111.0056 -DE/DX = 0.0 ! ! A30 A(10,7,11) 107.5024 -DE/DX = 0.0 ! ! A31 A(7,8,9) 107.7901 -DE/DX = 0.0 ! ! A32 A(7,10,24) 133.3639 -DE/DX = 0.0 ! ! A33 A(5,18,19) 111.1688 -DE/DX = 0.0 ! ! A34 A(5,18,23) 98.0689 -DE/DX = 0.0 ! ! A35 A(5,18,26) 89.3988 -DE/DX = 0.0 ! ! A36 A(19,18,23) 106.5904 -DE/DX = 0.0 ! ! A37 A(19,18,26) 126.0724 -DE/DX = 0.0 ! ! A38 A(23,18,26) 119.5583 -DE/DX = 0.0 ! ! A39 A(2,19,18) 108.2587 -DE/DX = 0.0 ! ! A40 A(2,19,20) 95.81 -DE/DX = 0.0 ! ! A41 A(2,19,25) 90.6824 -DE/DX = 0.0 ! ! A42 A(18,19,20) 107.6994 -DE/DX = 0.0 ! ! A43 A(18,19,25) 126.3733 -DE/DX = 0.0 ! ! A44 A(20,19,25) 119.994 -DE/DX = 0.0 ! ! A45 A(19,20,21) 131.006 -DE/DX = 0.0 ! ! A46 A(19,20,22) 107.9079 -DE/DX = 0.0 ! ! A47 A(21,20,22) 121.0788 -DE/DX = 0.0 ! ! A48 A(20,22,23) 108.6281 -DE/DX = 0.0 ! ! A49 A(18,23,22) 108.3173 -DE/DX = 0.0 ! ! A50 A(18,23,24) 130.2966 -DE/DX = 0.0 ! ! A51 A(22,23,24) 121.3716 -DE/DX = 0.0 ! ! A52 A(10,24,23) 96.2463 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -144.4786 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 58.3861 -DE/DX = 0.0 ! ! D3 D(15,1,2,19) -34.3546 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -22.6534 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -179.7888 -DE/DX = 0.0 ! ! D6 D(16,1,2,19) 87.4705 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 97.354 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) -59.7813 -DE/DX = 0.0 ! ! D9 D(17,1,2,19) -152.522 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 174.7783 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 6.2723 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -28.7329 -DE/DX = 0.0 ! ! D13 D(14,2,3,13) 162.761 -DE/DX = 0.0 ! ! D14 D(19,2,3,4) 59.0899 -DE/DX = 0.0 ! ! D15 D(19,2,3,13) -109.4162 -DE/DX = 0.0 ! ! D16 D(1,2,19,18) 179.5252 -DE/DX = 0.0 ! ! D17 D(1,2,19,20) 68.7094 -DE/DX = 0.0 ! ! D18 D(1,2,19,25) -51.5383 -DE/DX = 0.0 ! ! D19 D(3,2,19,18) -52.9273 -DE/DX = 0.0 ! ! D20 D(3,2,19,20) -163.7432 -DE/DX = 0.0 ! ! D21 D(3,2,19,25) 76.0092 -DE/DX = 0.0 ! ! D22 D(14,2,19,18) 64.8061 -DE/DX = 0.0 ! ! D23 D(14,2,19,20) -46.0098 -DE/DX = 0.0 ! ! D24 D(14,2,19,25) -166.2574 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.3259 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -166.4678 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 168.8322 -DE/DX = 0.0 ! ! D28 D(13,3,4,12) 2.0384 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 34.6782 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) -174.0579 -DE/DX = 0.0 ! ! D31 D(3,4,5,18) -60.8905 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -158.4118 -DE/DX = 0.0 ! ! D33 D(12,4,5,7) -7.1479 -DE/DX = 0.0 ! ! D34 D(12,4,5,18) 106.0195 -DE/DX = 0.0 ! ! D35 D(4,5,7,8) 36.8405 -DE/DX = 0.0 ! ! D36 D(4,5,7,10) 158.8091 -DE/DX = 0.0 ! ! D37 D(4,5,7,11) -84.1451 -DE/DX = 0.0 ! ! D38 D(6,5,7,8) -170.6106 -DE/DX = 0.0 ! ! D39 D(6,5,7,10) -48.6421 -DE/DX = 0.0 ! ! D40 D(6,5,7,11) 68.4038 -DE/DX = 0.0 ! ! D41 D(18,5,7,8) -73.8566 -DE/DX = 0.0 ! ! D42 D(18,5,7,10) 48.112 -DE/DX = 0.0 ! ! D43 D(18,5,7,11) 165.1579 -DE/DX = 0.0 ! ! D44 D(4,5,18,19) 47.5469 -DE/DX = 0.0 ! ! D45 D(4,5,18,23) 158.9022 -DE/DX = 0.0 ! ! D46 D(4,5,18,26) -81.3106 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) -71.7269 -DE/DX = 0.0 ! ! D48 D(6,5,18,23) 39.6284 -DE/DX = 0.0 ! ! D49 D(6,5,18,26) 159.4157 -DE/DX = 0.0 ! ! D50 D(7,5,18,19) 173.4621 -DE/DX = 0.0 ! ! D51 D(7,5,18,23) -75.1826 -DE/DX = 0.0 ! ! D52 D(7,5,18,26) 44.6047 -DE/DX = 0.0 ! ! D53 D(5,7,8,9) 175.7058 -DE/DX = 0.0 ! ! D54 D(10,7,8,9) 55.2765 -DE/DX = 0.0 ! ! D55 D(11,7,8,9) -64.6602 -DE/DX = 0.0 ! ! D56 D(5,7,10,24) -17.0605 -DE/DX = 0.0 ! ! D57 D(8,7,10,24) 103.0817 -DE/DX = 0.0 ! ! D58 D(11,7,10,24) -134.9412 -DE/DX = 0.0 ! ! D59 D(7,10,24,23) -3.8701 -DE/DX = 0.0 ! ! D60 D(5,18,19,2) 3.3732 -DE/DX = 0.0 ! ! D61 D(5,18,19,20) 105.9167 -DE/DX = 0.0 ! ! D62 D(5,18,19,25) -101.6124 -DE/DX = 0.0 ! ! D63 D(23,18,19,2) -102.4358 -DE/DX = 0.0 ! ! D64 D(23,18,19,20) 0.1076 -DE/DX = 0.0 ! ! D65 D(23,18,19,25) 152.5786 -DE/DX = 0.0 ! ! D66 D(26,18,19,2) 108.9291 -DE/DX = 0.0 ! ! D67 D(26,18,19,20) -148.5275 -DE/DX = 0.0 ! ! D68 D(26,18,19,25) 3.9435 -DE/DX = 0.0 ! ! D69 D(5,18,23,22) -109.4709 -DE/DX = 0.0 ! ! D70 D(5,18,23,24) 69.1317 -DE/DX = 0.0 ! ! D71 D(19,18,23,22) 5.541 -DE/DX = 0.0 ! ! D72 D(19,18,23,24) -175.8564 -DE/DX = 0.0 ! ! D73 D(26,18,23,22) 156.6176 -DE/DX = 0.0 ! ! D74 D(26,18,23,24) -24.7798 -DE/DX = 0.0 ! ! D75 D(2,19,20,21) -73.3799 -DE/DX = 0.0 ! ! D76 D(2,19,20,22) 105.6223 -DE/DX = 0.0 ! ! D77 D(18,19,20,21) 175.3327 -DE/DX = 0.0 ! ! D78 D(18,19,20,22) -5.6651 -DE/DX = 0.0 ! ! D79 D(25,19,20,21) 20.7809 -DE/DX = 0.0 ! ! D80 D(25,19,20,22) -160.2169 -DE/DX = 0.0 ! ! D81 D(19,20,22,23) 9.2226 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -171.6566 -DE/DX = 0.0 ! ! D83 D(20,22,23,18) -9.1822 -DE/DX = 0.0 ! ! D84 D(20,22,23,24) 172.0661 -DE/DX = 0.0 ! ! D85 D(18,23,24,10) -35.7646 -DE/DX = 0.0 ! ! D86 D(22,23,24,10) 142.6817 -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 0.204412D+01 0.519563D+01 0.173308D+02 x 0.188626D+01 0.479438D+01 0.159923D+02 y -0.608925D+00 -0.154773D+01 -0.516268D+01 z 0.499672D+00 0.127004D+01 0.423640D+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 0.124927D+03 0.185123D+02 0.205978D+02 aniso 0.732455D+02 0.108539D+02 0.120766D+02 xx 0.121654D+03 0.180272D+02 0.200580D+02 yx -0.217220D+02 -0.321887D+01 -0.358148D+01 yy 0.909567D+02 0.134784D+02 0.149967D+02 zx 0.469361D+01 0.695521D+00 0.773871D+00 zy 0.429915D+01 0.637068D+00 0.708834D+00 zz 0.162172D+03 0.240314D+02 0.267386D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01343074 -0.02662552 -0.02692573 6 -2.62429932 0.78527247 0.73090495 6 -3.20512421 1.66898733 3.13965633 6 -5.57703723 2.61664713 3.81403434 6 -7.60165985 2.75506973 2.12979508 1 -7.81034715 1.28421569 0.70958287 6 -10.04570152 4.01475634 2.85440217 8 -9.48892200 6.15707937 4.38767631 1 -11.06517720 7.02112066 4.73521202 1 -11.07168010 4.55140962 1.13275623 1 -11.23027080 2.64179771 3.88887390 1 -5.74822736 3.64573464 5.58377272 1 -1.64890218 1.95405392 4.45735014 1 -4.14461613 -0.01051811 -0.39914845 1 0.37068467 0.47053128 -1.99926504 1 1.43389004 0.82998101 1.17916252 1 0.16711947 -2.09043118 0.12227424 6 -5.95003139 5.29157152 -0.71594819 6 -3.50890002 4.51410826 -1.38688649 6 -3.65137440 3.37292782 -3.92117687 8 -2.01990833 2.58194465 -5.29594635 8 -6.20869392 3.26095419 -4.62344730 6 -7.62479048 4.61681358 -2.86360707 8 -9.83962864 5.02950215 -3.18991762 1 -1.75591727 5.33007173 -0.73235357 1 -6.42185221 6.88991619 0.46725858 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204412D+01 0.519563D+01 0.173308D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204412D+01 0.519563D+01 0.173308D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.124927D+03 0.185123D+02 0.205978D+02 aniso 0.732455D+02 0.108539D+02 0.120766D+02 xx 0.147140D+03 0.218039D+02 0.242601D+02 yx -0.287812D+02 -0.426494D+01 -0.474538D+01 yy 0.928584D+02 0.137602D+02 0.153103D+02 zx -0.117246D+02 -0.173741D+01 -0.193313D+01 zy -0.360498D+01 -0.534203D+00 -0.594381D+00 zz 0.134784D+03 0.199729D+02 0.222229D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H12O4 D-A Exo TS\\0,1\C,-0.018504488,-0.0104103359,-0.0011217 658\C,0.010207764,-0.0360564658,1.499805016\C,1.1926731391,-0.04936319 93,2.2343156737\C,1.2364306445,0.032796598,3.6291642764\C,0.0918884747 ,0.1296637158,4.4217649211\H,-0.8084128967,-0.3936915244,4.1080973792\ C,0.1845943211,0.3488176273,5.9075190447\O,1.2767553907,1.2250270336,6 .1716832759\H,1.2840838856,1.4106202669,7.1225445309\H,-0.7648024249,0 .7640205912,6.2704092321\H,0.3313234541,-0.6274483699,6.4033395687\H,2 .1922976651,0.2395467121,4.1039034678\H,2.1294647856,0.0649200439,1.68 97832145\H,-0.8886564793,-0.4267133203,1.970567506\H,-0.8593231393,0.5 897271489,-0.3654487259\H,0.9124002945,0.389615618,-0.4168172981\H,-0. 1567193813,-1.0270669964,-0.3953192993\C,-0.7252553245,2.0178627788,3. 6469972704\C,-0.7358732755,2.0268935106,2.2456229279\C,-2.1305909792,1 .8489137646,1.8074813029\O,-2.6217629848,1.8676083371,0.708299876\O,-2 .913904606,1.6056636105,2.9477529643\C,-2.1326844285,1.8290462762,4.08 06233301\O,-2.6138604777,1.8244048202,5.1849962109\H,-0.0279764949,2.5 296203012,1.6029168599\H,-0.0394889278,2.5616885032,4.2824033158\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-689.1006528\RMSD=2.161e-09\RMSF=1.1 13e-05\ZeroPoint=0.2058087\Thermal=0.2192279\ETot=-688.8814249\HTot=-6 88.8804807\GTot=-688.9346961\Dipole=1.8862553,-0.6089251,0.4996719\Dip oleDeriv=0.0771715,-0.0090653,-0.1294554,0.0689808,0.0066239,-0.160245 8,-0.0276233,-0.01535,-0.0835579,-0.0811766,0.187022,0.1483225,-0.0379 157,0.1111869,0.1585764,-0.0449932,0.1597917,0.4262945,0.1806123,-0.09 59024,-0.2065605,0.0832861,-0.2151497,-0.2291512,0.0085045,-0.1747428, -0.1478141,0.1184909,-0.0281562,0.1025456,0.1243272,-0.1780642,0.25315 03,-0.1073934,0.2285763,-0.1137675,-0.1433881,0.2104428,-0.0545558,0.0 090237,0.0025486,-0.1081182,0.0950507,-0.1365842,0.2745188,-0.0059903, -0.0713281,-0.0264394,-0.0751296,0.0712729,-0.0192523,-0.0337163,-0.03 83424,-0.0384285,0.4985949,0.1731512,0.2560055,0.2229647,0.4985247,0.3 037243,0.1516526,0.0499656,0.3356327,-0.6580549,-0.1656581,-0.3136948, -0.1792273,-0.5978161,-0.1844707,-0.1976291,-0.0547707,-0.4233943,0.29 80254,-0.0232912,0.089646,-0.0165556,0.3087938,0.0188167,0.0199074,-0. 0152978,0.1385547,-0.0664821,-0.0115048,0.0195784,-0.0065894,0.0071708 ,-0.1031146,0.0256763,-0.0105078,0.0413975,-0.0000632,0.009981,-0.1164 378,-0.0318399,-0.1523535,0.0480456,-0.0435828,0.1036449,-0.1582148,-0 .0185732,-0.0127618,-0.0495577,-0.058747,0.1316825,-0.0200565,-0.02968 82,-0.0053403,0.0743159,-0.0590084,0.0042946,0.0691261,-0.0551876,0.12 07805,0.0369569,0.0862147,-0.0062202,-0.0034608,-0.019231,-0.0527877,0 .0538364,-0.051879,0.0624604,-0.0083514,0.0567303,0.0268684,-0.0719913 ,0.0173564,0.0417621,-0.0229824,0.0306016,0.0675451,0.0878426,-0.00772 43,-0.0049491,0.0660779,-0.0799615,-0.0571172,0.103414,-0.0648114,0.04 27818,0.0378686,0.0201942,0.0011885,0.0042726,0.0805531,-0.0182424,0.0 342276,-0.0292354,-0.0787502,-0.0774002,0.0137259,-0.0904076,-0.080748 1,-0.3649147,0.1001582,0.3122299,-0.0440705,0.0510456,-0.0597555,0.359 6466,-0.2317414,-0.0643104,-0.4755268,0.2225123,-0.3454449,0.0260813,- 0.0079169,0.0475312,-0.3911955,0.229463,-0.0782103,1.5430681,-0.451124 7,0.2294998,0.1791174,0.1828234,-0.0389992,0.3320836,-0.2410844,1.7057 144,-0.7555751,0.1896004,-0.3918483,-0.0137469,-0.3142727,0.0048252,-0 .4167854,0.231153,-1.1341233,-0.8049945,0.0223668,-0.0042153,-0.192373 4,-0.1406956,0.008151,0.0424529,-0.0217073,-1.3324367,1.4130859,-0.346 6157,-0.1798477,0.1679747,0.1944354,0.0022369,-0.3123672,0.2283659,1.6 93099,-0.7299015,0.1595142,0.3714706,-0.0161717,-0.3104788,0.0252126,0 .3718515,-0.203652,-1.1168936,0.0089104,0.0041106,0.0270942,-0.0225092 ,0.0648923,0.0069559,0.0078708,0.0440412,0.0206391,0.026973,0.0186397, 0.0240434,-0.016368,0.0709291,-0.0309783,0.0211368,-0.0523606,0.066834 2\Polar=121.6535463,-21.7220117,90.9567233,4.693607,4.2991481,162.1720 563\Quadrupole=-7.2644185,2.4650216,4.799397,2.6913357,-0.7691005,0.55 76075\PG=C01 [X(C10H12O4)]\NImag=1\\0.59017299,0.00584426,0.54421085,- 0.00792912,-0.01159157,0.49164240,-0.08830037,-0.00517112,-0.00026311, 0.64963833,-0.00266284,-0.06857363,0.01040974,0.14183823,0.16195777,0. 00862105,0.00807429,-0.22140584,0.04752524,-0.06392411,0.58821953,0.00 223697,-0.00208538,-0.00580585,-0.29684797,-0.03017980,-0.12626709,0.6 9475750,-0.00253239,0.00467091,-0.00186829,-0.00924247,-0.05288174,0.0 0950618,0.03553589,0.14428222,-0.03248018,0.00275909,-0.02179140,-0.07 487671,-0.02681868,-0.17129453,-0.00782859,0.00049660,0.68982576,-0.00 512285,0.00167802,-0.00096754,0.02582696,-0.01247057,-0.02618940,-0.12 684424,-0.01373784,-0.04310213,0.69053145,-0.00181649,0.00718285,0.000 34579,0.00038383,0.00417955,-0.00122498,-0.00937483,-0.05810490,-0.026 09595,0.04820340,0.15996741,0.00022579,0.00038300,0.00376163,-0.061798 74,0.02848406,-0.03528744,0.03298744,-0.00655463,-0.33008196,0.0069448 2,0.06412084,0.68445201,-0.00013593,0.00005182,0.00119144,-0.03259897, 0.02023292,-0.00841983,0.03135446,0.00752534,0.05786746,-0.27560214,-0 .00472780,0.07818500,0.62576177,-0.00048179,-0.00219614,-0.00032784,0. 02306479,-0.01735659,0.00097704,-0.01266407,0.00044236,-0.03489949,-0. 02217743,-0.05308266,0.01806726,0.17501028,0.19940942,0.00072393,-0.00 080399,-0.00064001,0.00697169,0.00040349,-0.00065701,0.02472338,-0.003 46434,-0.03503122,0.13040981,-0.02177559,-0.18226033,-0.07548236,0.107 10296,0.56471933,0.00038792,0.00039627,-0.00004020,0.00211587,-0.00167 884,0.00018409,-0.00129972,0.00202603,-0.00436593,-0.02360401,-0.01133 678,-0.00538228,-0.23858295,-0.11954129,-0.06749290,0.26136896,0.00044 487,0.00019233,0.00017319,-0.00388247,0.00337040,-0.00121607,0.0036058 4,-0.00242527,0.00558043,0.00983933,0.00383857,-0.00763722,-0.13115197 ,-0.09343622,-0.04450866,0.12247121,0.10352288,-0.00044454,-0.00013495 ,-0.00008973,0.00445770,-0.00005512,-0.00008906,-0.00287614,0.00020253 ,-0.00385924,0.01174927,0.00966897,0.01396796,-0.06082262,-0.04573277, -0.08134349,0.07265934,0.04805295,0.08299561,0.00038933,0.00011936,0.0 0012482,-0.00080442,-0.00009777,-0.00112623,-0.00646424,-0.00181852,0. 00141333,0.00967548,0.00080392,0.03228585,-0.08842127,-0.00086850,-0.0 0872201,-0.00103746,-0.00219663,-0.02503343,0.55173281,0.00025810,0.00 113142,-0.00004690,0.00005011,-0.00208007,0.00105864,0.00132609,0.0057 2974,-0.00078851,0.00045932,0.00017607,-0.00494544,-0.00485816,-0.0680 4926,-0.02516227,-0.00046127,-0.00029201,-0.01530755,-0.04524361,0.527 07812,-0.00014894,-0.00007436,0.00012159,-0.00079584,0.00050195,-0.000 55847,0.00185853,-0.00038754,0.00366843,0.00626655,-0.00042286,-0.0243 2615,0.00554710,-0.01922583,-0.20972386,0.00105703,0.00010896,-0.00145 985,-0.03018524,-0.00720562,0.52362947,0.00004183,-0.00019221,-0.00001 587,-0.00026730,0.00035159,0.00024572,0.00106333,0.00003165,0.00026912 ,-0.00185156,0.00115491,0.00015623,-0.00584074,-0.00816958,-0.00829171 ,0.00124317,-0.00059095,-0.00002267,-0.16850881,-0.07279415,0.00943668 ,0.23634632,-0.00001680,-0.00013219,0.00000038,-0.00028333,0.00019304, -0.00024126,-0.00045481,0.00009098,0.00044778,0.00002875,0.00139468,-0 .00008386,-0.01135887,-0.00811385,-0.00708154,0.00062968,-0.00010482,- 0.00082904,-0.08365796,-0.12421236,-0.00144297,0.14723652,0.18142404,0 .00005827,0.00012003,0.00001302,-0.00021137,0.00001943,-0.00012311,-0. 00123762,0.00022760,0.00015943,0.00065675,-0.00119177,0.00089061,-0.03 864014,-0.02902118,-0.01308936,0.00015938,-0.00126592,-0.00773678,-0.0 2863647,-0.02957378,-0.09566304,0.02128531,0.12069258,0.58757648,0.000 08336,0.00002816,0.00000314,-0.00013302,-0.00010337,0.00005118,0.00024 352,0.00026803,-0.00011729,-0.00052563,0.00027556,0.00101655,-0.005930 29,-0.00404583,-0.00042952,0.00013947,-0.00046827,-0.00164721,-0.00469 741,-0.00951163,-0.03728272,-0.02774287,-0.01319835,0.03286128,0.03625 921,0.00003274,0.00005924,0.00000369,-0.00005737,-0.00009700,-0.000009 97,0.00003171,0.00009506,-0.00003353,-0.00033150,-0.00018102,0.0003423 9,-0.00378440,-0.00307747,0.00002996,0.00000410,0.00041491,-0.00109358 ,-0.00112230,-0.00817968,-0.02900364,-0.02176685,-0.03220367,-0.067845 15,0.02650307,0.04119033,0.00000036,0.00005725,0.00000854,-0.00008782, 0.00000908,-0.00005863,-0.00014925,-0.00011809,0.00011444,-0.00006377, 0.00004454,0.00040868,-0.00246554,-0.00128039,-0.00003910,0.00043684,- 0.00029230,-0.00021747,0.00675948,0.00395937,-0.00716667,-0.01224271,- 0.10142166,-0.48339285,0.00581513,0.09680441,0.48846547,0.00000749,-0. 00001090,0.00001877,-0.00039786,0.00024520,-0.00005981,0.00061525,0.00 026273,0.00053135,0.00077065,0.00113779,-0.00257071,0.00372225,-0.0007 7860,0.00319488,0.00051650,-0.00034626,0.00053049,-0.23170263,0.086853 50,0.07193002,-0.03039459,-0.00369701,0.00306275,0.00038383,-0.0000940 9,0.00080800,0.26073005,-0.00001572,-0.00009566,0.00002032,-0.00035330 ,0.00030319,-0.00006625,0.00050350,0.00030271,0.00062133,-0.00017422,0 .00027966,-0.00152087,0.00277528,-0.00050402,0.00053867,0.00012603,0.0 0013152,-0.00026672,0.09235187,-0.09892013,-0.03875963,-0.03203587,0.0 0674906,0.00701180,0.00090209,0.00143571,0.00159710,-0.08925600,0.1034 5777,-0.00003871,-0.00000298,-0.00000348,-0.00026790,0.00013801,0.0000 5380,0.00180015,0.00107557,0.00003963,-0.00275641,-0.00128729,-0.00595 710,0.02956278,-0.01361108,-0.01399067,-0.00042814,0.00027011,0.000963 71,0.07082540,-0.03484602,-0.08194234,-0.00935461,0.00092135,0.0050535 2,-0.00082862,0.00092561,0.00110273,-0.07680643,0.03928289,0.08926511, -0.00007389,-0.00007071,-0.00003815,0.00051319,-0.00015817,0.00020877, -0.00042425,-0.00011662,-0.00074046,-0.00025811,0.00029646,0.00048423, 0.00184975,0.00059791,0.00260517,0.00003922,-0.00008187,0.00018564,-0. 05926211,0.04217009,-0.02166287,-0.00395565,-0.03619031,0.01088101,0.0 0082714,0.00068746,0.00114690,-0.00249654,0.02455762,-0.01282407,0.063 90135,-0.00002220,-0.00015354,0.00003141,-0.00057186,0.00039638,-0.000 33227,0.00010685,0.00002937,0.00106646,0.00064076,0.00060810,-0.001593 11,0.00086080,0.00542229,0.00058780,0.00006567,-0.00010183,0.00121788, 0.04063382,-0.22502039,0.09093318,-0.01447045,-0.02483803,0.00342087,- 0.00021567,-0.00004769,0.00088890,0.00497038,-0.01159200,0.00800457,-0 .03247048,0.25521049,-0.00011306,-0.00049593,-0.00004795,0.00008917,0. 00095933,-0.00015691,-0.00059474,-0.00135954,-0.00029791,-0.00100311,- 0.00037046,0.00066545,-0.00448977,0.02693470,-0.01906708,-0.00030451,- 0.00069536,0.00030812,-0.01793952,0.09776637,-0.10016925,-0.00070363,- 0.00955890,0.00757687,0.00059560,-0.00041923,0.00077801,0.00186623,-0. 00941851,0.00695356,0.02112688,-0.10301626,0.10589223,-0.00004933,0.00 008515,0.00009958,0.00151994,-0.00151252,0.00075745,0.00302727,-0.0002 2831,0.00137758,-0.27579889,-0.04583611,-0.10613570,-0.02138260,-0.008 08369,-0.01001075,-0.00247425,0.00099708,0.00254767,-0.00114144,-0.000 71081,-0.00189421,0.00103112,-0.00010563,-0.00070474,0.00071673,0.0001 0480,-0.00028416,0.00014306,0.00007498,0.00001972,-0.00007613,0.000053 91,0.00023753,0.29359557,0.00019277,-0.00018738,0.00017057,-0.00190508 ,0.00749333,-0.00152449,-0.00163428,0.00345243,0.00422028,-0.04903834, -0.05013420,-0.03223259,-0.00236628,0.00841470,0.00225605,-0.00189188, 0.00502395,-0.00233146,0.00107502,-0.00329194,-0.00007157,0.00067285,- 0.00070142,-0.00112999,-0.00019432,-0.00003251,0.00020616,-0.00025417, -0.00028991,-0.00031027,0.00001220,-0.00029938,0.00109712,0.05372831,0 .03752152,-0.00137338,0.00062217,0.00000170,0.00194100,-0.00113013,-0. 00521188,-0.02924652,-0.00550722,-0.01165855,-0.10611528,-0.02717417,- 0.10910089,0.01715575,0.00468707,0.01129770,0.00362097,-0.00121529,-0. 00146959,0.00059001,0.00119987,0.00030637,0.00012192,-0.00049575,-0.00 153581,-0.00031645,0.00012872,-0.00002984,-0.00025693,-0.00016140,0.00 034670,-0.00010318,-0.00005950,-0.00029980,0.11368030,0.02894613,0.116 67436,0.00109690,-0.00015307,0.00200244,-0.02291776,-0.00609004,0.0142 3371,-0.25963275,-0.02379765,0.11621458,0.00390643,-0.00007600,-0.0022 6551,0.00132559,-0.00120106,-0.00074409,0.00000590,0.00009516,-0.00016 571,-0.00007995,-0.00007050,-0.00019377,0.00009592,0.00008262,0.000089 09,-0.00001814,0.00000153,-0.00000227,0.00003639,-0.00000238,0.0000119 1,0.00001072,0.00001020,0.00004725,0.00094861,0.00073555,-0.00001717,0 .27744376,0.00171270,-0.00416062,0.00008378,-0.00296743,0.00578292,-0. 00073401,-0.02598927,-0.04082354,0.02046619,0.00041321,0.00267144,-0.0 0463024,-0.00144869,0.00749592,-0.00012672,0.00034063,-0.00059178,-0.0 0038139,0.00032855,0.00010056,-0.00021519,-0.00010876,-0.00006640,-0.0 0004709,0.00002838,0.00000821,0.00000534,-0.00014962,-0.00008570,-0.00 002102,0.00001182,-0.00001711,0.00006337,0.00101934,-0.00387506,0.0006 7868,0.02879805,0.02898878,-0.00140634,-0.00066070,0.00147861,-0.01523 560,-0.00320987,0.00928979,0.11563843,0.01680006,-0.12531451,0.0293156 5,0.00286210,-0.01379470,-0.00209773,-0.00071982,-0.00546085,-0.000044 37,0.00024532,0.00013495,0.00185813,-0.00034089,0.00010078,-0.00029546 ,-0.00014139,-0.00000008,0.00004261,0.00000891,0.00002833,-0.00010820, -0.00006369,-0.00059281,-0.00001885,0.00005806,0.00003228,-0.00007821, 0.00013118,0.00106096,-0.12463817,-0.01602726,0.13420358,0.00243594,0. 00066460,-0.00132087,-0.24208230,-0.08869344,0.09874557,-0.02399650,-0 .00926904,0.01074936,-0.00069382,0.00205645,0.00356993,0.00166479,-0.0 0184302,0.00022934,0.00077801,-0.00010476,-0.00076146,0.00029134,0.000 38430,-0.00052213,0.00015193,0.00020364,0.00037107,0.00005350,0.000041 69,0.00003517,0.00001455,0.00000339,0.00004336,-0.00001183,-0.00000034 ,-0.00006052,0.00004454,0.00031363,-0.00000763,-0.00303654,-0.00187547 ,-0.00307838,0.26204207,0.00033479,0.00175740,-0.00072948,-0.10005365, -0.06462875,0.04602037,0.00776487,0.00376033,0.00790163,0.00321945,-0. 00314628,-0.00553638,-0.00373320,0.00431714,0.00093631,-0.00026536,0.0 0075868,-0.00062763,0.00035299,-0.00000727,-0.00001357,0.00001527,-0.0 0008540,0.00000612,-0.00001387,0.00001331,-0.00003082,-0.00005353,-0.0 0000801,-0.00009104,0.00000469,-0.00014218,-0.00003483,0.00009351,-0.0 0064433,-0.00011420,0.00074089,0.00597766,0.00025160,0.09028617,0.0703 9847,0.02679076,0.01200090,-0.01146303,0.09723309,0.04624548,-0.109233 73,-0.01174431,-0.00621513,0.01351135,0.00190160,-0.00011222,-0.002782 87,-0.00343783,-0.00016701,-0.00044106,0.00037794,0.00049716,-0.002038 43,0.00018098,-0.00009514,0.00008014,-0.00000067,0.00001490,0.00002997 ,0.00002896,-0.00000360,-0.00002143,-0.00002398,-0.00002027,-0.0000195 6,-0.00002758,-0.00004389,0.00001514,0.00014891,0.00030000,0.00010347, -0.00277942,0.00125074,-0.00131085,-0.10764717,-0.04794094,0.11741068, -0.20814161,0.11213097,-0.06396641,-0.00010676,-0.00279748,-0.00506150 ,0.00114996,0.00160355,0.00154194,0.00054771,0.00012381,-0.00109945,-0 .00071594,0.00045546,0.00006186,0.00005604,-0.00013214,0.00007545,-0.0 0000789,-0.00001784,-0.00004691,0.00000066,0.00000059,-0.00000273,0.00 000254,0.00000248,0.00000064,-0.00001324,-0.00000784,-0.00000554,0.000 02177,-0.00000489,0.00002249,0.00005232,-0.00020607,0.00003975,0.00033 067,0.00015509,0.00011542,0.00036819,-0.00035514,-0.00030271,0.2216751 7,0.11259988,-0.12858156,0.05106027,-0.00234360,0.00061223,-0.00061371 ,-0.00031705,-0.00013290,-0.00051743,0.00006709,-0.00013274,-0.0005764 5,-0.00018942,0.00021824,-0.00000641,0.00001166,-0.00004144,0.00004868 ,-0.00003133,-0.00009759,-0.00003987,0.00004475,0.00001285,0.00002455, -0.00001033,-0.00000294,-0.00000662,-0.00000055,0.00001680,-0.00000748 ,0.00002343,0.00000587,0.00005445,-0.00000970,-0.00003153,-0.00005694, 0.00021459,0.00016366,-0.00000086,0.00016209,0.00028438,0.00022640,-0. 12350741,0.13806045,-0.06435916,0.04950417,-0.07590150,-0.02791121,0.0 1793036,-0.01259612,0.00203930,0.00047449,-0.00584795,-0.00159645,-0.0 0130467,0.00027706,0.00047894,-0.00027540,0.00007070,-0.00007137,0.000 12881,-0.00004724,0.00001814,0.00004913,0.00002809,0.00003824,-0.00004 850,-0.00002737,-0.00000015,0.00000278,-0.00001147,0.00001083,0.000012 37,-0.00004615,-0.00001396,-0.00001080,-0.00002281,-0.00003978,0.00002 420,-0.00048295,-0.00003615,0.00040715,0.00003808,0.00050188,-0.000465 58,0.00091803,0.07322374,-0.05208426,0.08670214,-0.24396491,-0.0830449 1,0.08339168,0.00146413,0.00121954,-0.00012104,0.00090200,0.00063047,- 0.00161173,0.00029574,0.00026645,0.00018393,-0.00001532,0.00007163,-0. 00018370,-0.00004219,0.00005037,-0.00003649,0.00000778,-0.00014394,-0. 00002157,0.00004716,0.00003935,0.00002802,-0.00001471,-0.00000873,-0.0 0000420,0.00000009,0.00000959,-0.00001774,0.00000839,0.00000897,0.0000 3886,-0.00000044,-0.00003055,0.00007689,0.00048812,-0.00020114,0.00040 288,0.00093346,-0.00001462,-0.00074765,-0.01867166,-0.01124162,0.00924 554,0.26165828,-0.08252235,-0.08549326,0.03693450,0.00079850,-0.001157 72,-0.00073610,-0.00020217,-0.00017460,-0.00026747,0.00012838,-0.00010 546,-0.00005336,-0.00002840,-0.00004234,-0.00008352,0.00004769,-0.0000 6425,0.00002857,-0.00000827,-0.00000612,-0.00005204,0.00002203,0.00001 340,0.00002291,-0.00000203,0.00000242,0.00000036,0.00000027,0.00000116 ,0.00000147,0.00000884,0.00000814,0.00002008,0.00000597,0.00000239,0.0 0000339,0.00042541,0.00011492,0.00026307,0.00012655,0.00180297,-0.0000 8304,0.01503703,0.00848406,-0.00857163,0.09236597,0.08652700,0.0804694 4,0.03516405,-0.08507328,0.03135599,0.01368719,-0.01412042,0.00204852, -0.00018234,0.00189255,-0.00013512,-0.00037123,0.00026167,0.00034639,0 .00009911,-0.00014191,-0.00021495,-0.00008319,0.00012412,-0.00010930,0 .00004006,0.00013578,-0.00006816,-0.00006662,-0.00009128,-0.00001366,- 0.00000652,-0.00000399,0.00000040,0.00000016,0.00001161,-0.00000661,-0 .00000529,-0.00003018,-0.00003373,-0.00001125,-0.00000117,-0.00134075, 0.00001671,0.00006016,-0.00094406,0.00001241,-0.00616075,-0.00877176,- 0.00616597,0.00419508,-0.09129044,-0.03936803,0.09428923,-0.05018956,- 0.03157241,-0.00743172,-0.00128488,-0.00136286,-0.00378339,0.00034743, 0.00065832,-0.00062762,-0.00020247,0.00056747,0.00008584,0.00021878,-0 .00012547,0.00003444,-0.00006044,0.00005787,-0.00001366,-0.00000052,-0 .00017092,0.00001157,0.00001833,0.00001649,-0.00000685,-0.00000506,-0. 00000767,-0.00000186,-0.00000023,0.00000890,-0.00001354,0.00001127,0.0 0001383,0.00005532,-0.00000040,-0.00003719,-0.00001153,-0.00000491,-0. 00046889,-0.00008072,0.00018563,0.00007267,-0.00005338,0.00405546,0.02 432361,0.00964709,-0.00264948,-0.02659229,-0.01078429,0.04987619,-0.03 144298,-0.26844808,-0.08120078,0.00017718,0.00304063,-0.00159237,0.001 26175,0.00005117,0.00099406,0.00014333,-0.00002550,-0.00100382,-0.0005 2958,0.00020951,0.00029955,0.00001481,-0.00007893,0.00004639,0.0000178 9,-0.00006746,-0.00001815,-0.00001279,0.00000800,-0.00003216,0.0000096 9,-0.00000329,0.00000087,-0.00000823,-0.00001037,-0.00000271,0.0000010 2,0.00000413,0.00002171,-0.00000200,0.00001738,-0.00004795,0.00010189, -0.00022238,-0.00004230,0.00003054,0.00046321,-0.00068756,-0.00304667, -0.01754265,-0.00608420,-0.00055531,-0.01004376,-0.00304252,0.03364126 ,0.29194027,-0.00914283,-0.08569998,-0.07652619,-0.00661282,-0.0307592 0,-0.01526743,0.00118075,0.00023394,-0.00093045,0.00027109,0.00153184, -0.00053157,-0.00004010,-0.00089003,-0.00012809,0.00007491,0.00006975, -0.00005107,0.00008018,0.00052690,-0.00000579,-0.00011357,-0.00009261, -0.00002956,0.00002706,0.00001958,0.00001943,-0.00000609,-0.00004277,- 0.00000974,-0.00005187,-0.00006927,-0.00024958,-0.00001225,-0.00009186 ,0.00000179,-0.00010078,-0.00080698,0.00002140,0.00036534,0.00077513,0 .00116099,0.00255195,0.01016567,0.00414244,0.00033945,0.01204473,0.004 37247,0.01211953,0.09212187,0.08545451,0.00045880,0.00020492,0.0002812 3,0.00043072,-0.00169007,-0.00061851,-0.00684748,0.00591910,-0.0068422 4,-0.01650534,0.00958040,0.01895035,0.01250766,-0.03368822,0.00902195, -0.00033581,0.00140133,-0.00048172,0.00004578,0.00345679,-0.00337822,0 .00015468,-0.00075267,-0.00009291,-0.00014036,0.00024654,0.00000487,-0 .00075158,0.00016915,0.00001686,-0.00022399,-0.00036133,-0.00020783,-0 .00047658,0.00078765,0.00008033,0.00025173,-0.00044634,-0.00038177,0.0 0000053,0.00069441,0.00059371,-0.00037321,0.00018768,0.00002875,0.0001 5537,-0.00010092,-0.00026317,-0.00010543,0.00022729,-0.00006758,0.5291 8824,0.00004917,-0.00117349,-0.00043942,-0.01885427,0.01374222,-0.0054 6487,0.01636661,0.00097592,0.02571059,0.02791255,-0.01267259,-0.035562 93,-0.04779683,0.03641284,-0.01435219,0.00625087,-0.01638961,0.0057401 0,0.00035603,-0.00072865,0.00519901,-0.00013498,-0.00112383,-0.0006200 6,-0.00023543,0.00019041,-0.00033637,0.00059337,-0.00037496,-0.0008340 4,0.00047376,0.00033035,-0.00135288,0.00022224,-0.00212509,-0.00013802 ,0.00003700,-0.00064895,0.00055462,0.00109549,-0.00362440,-0.00176278, -0.00031880,-0.00025884,0.00043940,0.00009276,-0.00000155,0.00009933,0 .00033268,-0.00016643,-0.00006652,0.18841196,0.19323876,-0.00034134,-0 .00052587,0.00021041,0.03825205,-0.03273751,-0.00192934,-0.02331171,-0 .00370825,-0.03969544,-0.02784504,0.00442645,0.03872245,0.04565951,-0. 04937707,-0.00887583,-0.00238418,0.00678963,-0.00287835,-0.00218268,0. 00919907,-0.00636240,0.00025458,0.00045911,0.00100075,0.00012705,0.000 08017,0.00024924,0.00031005,0.00082688,0.00104005,-0.00108624,-0.00036 723,-0.00088155,-0.00023645,0.00265519,0.00014933,-0.00038286,0.001904 57,-0.00051919,-0.00206333,0.00648620,0.00115957,0.00053788,0.00027463 ,-0.00079336,0.00004546,-0.00015816,-0.00003520,-0.00038717,0.00015597 ,-0.00061100,0.07411593,0.15419358,0.65361933,0.00098864,0.00148811,0. 00250768,0.00906559,-0.02816186,-0.00571637,-0.01352905,0.00605621,-0. 01751524,-0.00527861,0.00818072,0.00329200,-0.00319464,0.00079739,-0.0 0034663,0.00029782,0.00009207,-0.00046078,-0.00036194,-0.00008039,0.00 019775,0.00010610,0.00042996,-0.00070996,0.00013475,0.00018617,-0.0000 0296,-0.00034896,0.00015761,-0.00030592,-0.00019235,0.00005494,-0.0001 7647,0.00034316,-0.00029669,0.00046102,-0.00041167,0.00043129,0.000167 81,-0.00017992,0.00164214,0.00014034,-0.00102982,0.00059467,0.00033215 ,-0.00010178,0.00005426,0.00011632,-0.00065979,-0.00024044,0.00025176, -0.09080030,-0.02193337,-0.01352507,0.55813500,-0.00110729,-0.00053232 ,-0.00353078,-0.03978557,0.03062344,0.01129030,0.02576624,-0.00786627, 0.03327412,0.01411985,-0.00248903,-0.02472019,-0.01778431,0.01454380,0 .00567255,0.00107670,-0.00287748,0.00178044,-0.00004164,-0.00179642,0. 00059242,-0.00020914,0.00049117,-0.00021202,-0.00000489,-0.00008993,-0 .00000890,-0.00013725,-0.00033689,-0.00028773,0.00044862,-0.00006935,0 .00013174,0.00009358,-0.00107602,-0.00033928,0.00013815,-0.00128971,0. 00035475,0.00497367,-0.01603388,-0.00342555,0.00088326,-0.00027930,0.0 0054606,-0.00023456,0.00058016,0.00016818,0.00103253,0.00048851,0.0010 7450,-0.01957109,-0.07434027,0.03248498,0.17985214,0.18130974,0.000470 80,-0.00631736,-0.00333438,-0.03680784,0.03851732,-0.00868498,0.027474 53,-0.00068504,0.03484191,0.02117221,-0.00073030,-0.04015146,-0.042260 15,0.03859260,-0.00442631,0.00249568,-0.00631158,0.00223019,-0.0000284 6,0.00038016,0.00073594,-0.00004646,-0.00040590,-0.00029558,-0.0000171 8,0.00007450,-0.00012734,-0.00034015,-0.00055160,-0.00077094,0.0004432 7,-0.00038102,-0.00060031,0.00055505,-0.00242901,-0.00005022,0.0001158 3,-0.00178162,0.00055884,0.00176922,-0.00582528,-0.00160829,-0.0005895 2,-0.00066653,0.00108632,0.00010901,0.00007193,0.00028334,0.00088164,0 .00004344,-0.00043892,0.01613406,-0.03389617,-0.32851157,-0.07954539,- 0.14629192,0.66197429,-0.00254915,-0.00234349,-0.00163423,-0.00820707, 0.01875417,0.00755627,-0.00198091,-0.00003339,0.00222562,-0.00131327,- 0.00387506,0.00593924,0.01088554,-0.00870628,-0.00147534,0.00000973,0. 00025527,0.00028867,0.00027654,-0.00064503,-0.00167838,-0.00028354,0.0 0044496,0.00099002,-0.00001292,-0.00025026,0.00006378,0.00038707,0.000 08322,0.00112371,0.00000957,0.00018764,0.00070830,-0.00040521,0.000962 53,-0.00022227,0.00043363,-0.00006278,-0.00022181,0.00047395,-0.001726 11,0.00010475,0.00281691,-0.00054065,-0.00117399,-0.00033401,0.0005080 5,-0.00041139,0.00088083,-0.00009596,-0.00155735,-0.01913004,0.0065904 3,-0.03148332,-0.19635210,-0.03433029,-0.03041597,0.57385545,-0.000665 60,-0.00067879,-0.00079639,0.00912703,-0.00421502,-0.00001521,-0.00250 412,-0.00032004,0.00038421,-0.00148769,-0.00293177,0.00600707,0.008020 21,-0.00615410,-0.00010242,-0.00018798,0.00045492,0.00023755,0.0001727 7,-0.00020736,-0.00026944,-0.00035508,0.00008048,0.00011538,0.00000546 ,-0.00006154,0.00006859,0.00004391,0.00002130,0.00037760,-0.00010152,0 .00011382,0.00018962,-0.00023140,0.00049250,-0.00017204,-0.00022642,0. 00020187,-0.00038945,0.00246162,-0.00396422,0.00023255,0.00085751,0.00 000584,-0.00108705,-0.00019646,0.00005283,0.00023974,0.00019191,-0.000 03625,-0.00015179,-0.00705593,0.00415650,-0.01732950,-0.02144794,-0.06 548048,0.01510550,0.03922952,0.21031411,-0.00011839,-0.00214847,-0.000 71372,-0.00205100,0.00642086,0.00619521,0.00101630,-0.00207567,0.00110 324,0.00089949,-0.00114665,-0.00123770,-0.00098840,0.00190939,-0.00276 088,-0.00061607,0.00102474,-0.00010565,-0.00136184,0.00028784,0.000285 09,0.00129622,0.00034744,0.00041540,-0.00034206,0.00003886,-0.00014846 ,0.00002785,0.00021828,-0.00089072,0.00033216,-0.00027789,-0.00009419, 0.00014916,0.00003255,-0.00031657,0.00013106,-0.00002914,-0.00016150,- 0.00008919,-0.00117600,0.00108998,0.00412401,-0.00281042,-0.00530930,- 0.00107532,0.00068434,-0.00051175,0.00003562,0.00061078,-0.00123639,-0 .02402736,-0.00496330,-0.02614149,-0.01299626,0.00219653,-0.08852686,0 .28651826,-0.01233812,0.91117013,-0.00017262,0.00164730,-0.00003433,-0 .00020731,-0.00394664,-0.00129447,0.00087253,0.00034065,-0.00015150,0. 00065667,0.00096051,-0.00187821,-0.00276983,0.00158027,0.00054120,0.00 007445,-0.00020911,-0.00009596,0.00014248,0.00037985,0.00033233,-0.000 20955,-0.00009330,-0.00044411,0.00008420,0.00008553,0.00002511,-0.0001 7314,-0.00005250,-0.00015216,-0.00013627,-0.00001502,-0.00033709,0.000 08640,-0.00030920,0.00008391,-0.00007603,-0.00003970,0.00007898,0.0000 4048,0.00044549,-0.00027059,-0.00196054,0.00042151,0.00009858,-0.00009 542,-0.00001577,-0.00000345,-0.00021031,0.00021821,0.00037387,-0.00563 691,-0.00376076,0.00287267,-0.01464475,0.00193404,-0.04673591,-0.22776 548,-0.00064496,-0.26563270,0.22147776,0.00119179,0.00047242,-0.000361 00,-0.00097753,0.00052368,-0.00080499,0.00102254,-0.00018065,0.0003521 8,0.00056107,0.00059688,-0.00178249,-0.00193706,0.00118725,-0.00001570 ,0.00008442,-0.00018392,-0.00000596,-0.00011363,0.00014583,-0.00003365 ,0.00011328,0.00002031,0.00001295,-0.00000446,0.00000005,-0.00001641,- 0.00000202,-0.00000823,-0.00006829,0.00001887,-0.00003671,-0.00006473, 0.00004847,-0.00009140,0.00006812,0.00008202,-0.00005612,0.00014822,-0 .00019633,0.00074179,-0.00037735,-0.00025739,-0.00108890,0.00134209,0. 00070005,-0.00038160,0.00018803,-0.00007709,-0.00006645,0.00022862,0.0 0065226,0.00189910,0.00313758,-0.00238387,0.01662225,-0.00604997,-0.00 253819,-0.07067387,0.00836476,0.00009677,0.03438853,0.00138338,0.00088 823,0.00053371,-0.00081206,-0.00571935,-0.00649357,0.00181663,0.001799 47,0.00227592,0.00190493,0.00071775,-0.00353988,-0.00416496,0.00211319 ,0.00143322,0.00046394,-0.00098183,0.00006350,0.00083749,0.00029419,-0 .00012816,-0.00085840,-0.00019401,-0.00046008,0.00025031,0.00004196,0. 00008951,-0.00015880,-0.00022243,0.00034547,-0.00025218,0.00008203,-0. 00024869,0.00004292,-0.00053416,0.00022728,-0.00021550,-0.00017030,0.0 0016347,0.00021477,0.00047894,-0.00037926,-0.00198559,0.00106056,0.002 56327,0.00077682,-0.00056964,0.00045299,-0.00009378,-0.00043982,0.0010 4332,-0.00479961,-0.00401887,0.00695854,-0.03247773,0.00336882,-0.0245 9996,-0.26808833,0.00895826,-0.63708265,0.29410127,-0.01815047,0.74992 665,0.00040888,0.00065225,-0.00003234,0.00081683,-0.00342738,-0.000764 71,-0.00103214,0.00085790,-0.00215867,-0.00125565,0.00119285,0.0020555 0,0.00119591,-0.00323583,0.00106036,0.00002682,0.00092854,-0.00008338, -0.00021750,0.00000551,0.00036960,0.00008979,0.00035675,-0.00045395,0. 00004474,0.00011277,0.00001558,-0.00009981,-0.00000722,-0.00020348,-0. 00012628,0.00004306,-0.00032027,0.00009937,0.00019621,-0.00001407,0.00 007427,0.00013757,0.00003737,0.00001342,0.00093560,-0.00010897,-0.0003 3194,-0.00008713,0.00022381,0.00013188,-0.00007807,-0.00008415,-0.0001 3509,0.00010655,0.00033705,-0.04098055,-0.01603675,-0.02525939,-0.0418 0115,-0.01596030,0.02610981,-0.17555457,-0.02711067,0.02277561,0.03584 449,0.00559876,-0.00659492,0.37816294,0.00074104,0.00012023,0.00062050 ,-0.00164348,-0.00041590,-0.00024888,0.00004026,0.00128497,-0.00084468 ,-0.00017923,0.00162547,0.00038589,-0.00188287,-0.00023777,0.00067878, -0.00062636,0.00064669,-0.00052384,0.00064619,0.00000146,-0.00062442,- 0.00008991,0.00000127,0.00002669,0.00007848,0.00002280,0.00001307,-0.0 0029919,0.00015549,0.00014185,-0.00025896,0.00008643,-0.00006427,0.000 11151,-0.00020325,-0.00000963,0.00014538,-0.00022555,0.00009284,-0.000 73741,0.00111287,0.00037441,-0.00029301,0.00011288,-0.00013203,0.00000 261,-0.00001916,-0.00015394,-0.00020414,0.00016426,0.00008016,-0.01052 377,0.01184771,0.00227713,-0.01157340,0.01106756,-0.00126514,-0.027258 87,-0.06373310,0.00749214,0.00328508,0.01418438,0.00641669,0.07667348, 0.06720856,-0.00042020,-0.00003889,-0.00120803,-0.00383592,0.00627436, -0.00010492,0.00017843,0.00142020,0.00260780,-0.00014412,-0.00160080,0 .00262705,0.00498815,-0.00677077,0.00053500,0.00027822,-0.00020275,0.0 0003568,0.00216101,-0.00002270,-0.00182319,-0.00185007,0.00009226,0.00 024512,0.00052628,-0.00015891,0.00027390,0.00031224,-0.00054833,0.0018 7551,-0.00066231,0.00047372,0.00023377,-0.00023943,0.00037040,-0.00004 334,0.00015912,-0.00033581,0.00010208,-0.00048085,0.00018667,0.0001087 8,-0.00058818,0.00064625,0.00155766,0.00040856,-0.00017207,0.00009795, 0.00035057,-0.00028837,0.00012650,-0.02726366,-0.00032167,-0.01032510, 0.02877691,0.00138062,-0.00901606,0.02603048,0.00828331,-0.07267862,0. 01828535,0.01219643,-0.09940030,0.00599703,-0.00084975,0.36548413,-0.0 0063387,-0.00065491,0.00045701,0.00847927,-0.00645029,0.00181133,-0.00 191690,-0.00352560,-0.00483443,-0.00106610,-0.00007305,-0.00123237,-0. 01146640,0.01837200,-0.00782691,0.00029037,-0.00114036,0.00013927,-0.0 0060314,-0.00245047,-0.00010482,-0.00017227,0.00054050,0.00103142,0.00 018172,-0.00027039,-0.00000779,0.00170591,-0.00025267,0.00077517,0.000 66991,0.00051483,0.00184963,0.00032437,-0.00016445,-0.00013201,-0.0001 8842,0.00088951,-0.00020016,0.00049718,-0.00002036,-0.00043199,0.00055 989,0.00000198,-0.00087387,-0.00012112,0.00010969,0.00001989,0.0000238 8,-0.00007715,-0.00060710,-0.18318550,-0.03287052,0.02964703,-0.018227 69,0.00408414,0.02845157,0.06521885,0.01941576,-0.03297501,-0.00970405 ,-0.00450095,0.02401208,-0.18040947,-0.02805905,-0.03390519,0.56611385 ,-0.00041454,-0.00031154,0.00012571,0.00678632,-0.00452352,0.00048032, -0.00164845,-0.00286016,-0.00512503,-0.00228358,-0.00082723,0.00026973 ,0.01119776,-0.00443703,-0.00084199,0.00268806,-0.00343076,0.00023130, -0.00030349,-0.00029682,0.00078694,-0.00018123,-0.00005848,-0.00032920 ,-0.00010927,0.00005866,-0.00000194,0.00065107,0.00006124,0.00089715,0 .00015543,0.00010392,0.00003485,-0.00015590,0.00031132,0.00034307,-0.0 0018977,0.00045427,0.00003213,-0.00003985,0.00024457,-0.00044224,0.000 12302,-0.00002755,-0.00029680,-0.00005555,0.00001453,0.00011995,-0.000 07843,0.00001325,-0.00019878,-0.02069337,-0.06855537,-0.01504714,-0.00 648816,0.00307237,0.01549487,0.01938502,-0.00314374,-0.00938836,-0.003 85733,0.00380780,0.00829869,-0.02781179,-0.06468050,-0.00966049,0.0441 4339,0.21341928,0.00012076,-0.00051735,0.00056643,0.00178412,-0.002630 17,-0.00230601,-0.00113293,0.00063634,-0.00194750,-0.00147831,0.002846 22,0.00097068,0.00183229,-0.00584694,0.00507484,0.00003779,0.00178698, 0.00115091,-0.00491364,0.00235131,0.00117107,0.00340641,-0.00017499,-0 .00125651,-0.00108217,0.00057440,-0.00057312,-0.00275650,0.00205554,-0 .00546866,0.00086919,-0.00128397,-0.00159438,0.00008111,0.00017569,0.0 0009812,-0.00023448,-0.00006859,-0.00025525,0.00064076,-0.00107582,0.0 0010572,0.00020329,-0.00012173,-0.00088825,-0.00033955,0.00008129,0.00 009103,-0.00016919,0.00017462,-0.00006563,0.00848624,-0.00368610,-0.08 720141,0.02364726,0.00628684,-0.02574683,0.03302436,0.01055974,-0.1025 3618,-0.00181914,-0.00190660,0.01788457,-0.02928449,-0.00915117,-0.085 24822,-0.27035550,0.00027675,0.92750963,0.00030396,0.00042372,0.000105 16,-0.00215076,0.00092298,-0.00062686,0.00081933,0.00087876,0.00146092 ,0.00060212,0.00037689,-0.00021763,0.00025300,-0.00366547,0.00146496,0 .00002767,0.00025043,0.00022811,-0.00033536,0.00153425,-0.00005222,-0. 00039654,-0.00026559,-0.00038501,0.00002955,0.00010832,0.00008640,-0.0 0255480,0.00087368,-0.00009203,-0.00048280,0.00023386,-0.00029767,-0.0 0004717,-0.00004196,0.00001222,0.00001283,-0.00026923,0.00006314,-0.00 005650,-0.00011749,0.00015652,-0.00021503,-0.00002791,0.00010608,-0.00 000626,-0.00004075,-0.00000849,-0.00007429,0.00008088,0.00027496,-0.01 300127,0.00085956,0.04459565,-0.00631359,-0.00309866,-0.00188297,-0.00 961918,-0.00385649,0.00191607,0.00197561,0.00070371,-0.00354776,0.0360 1155,0.00370350,-0.01924211,-0.22450776,-0.00660914,0.26158323,0.21728 043,0.00009012,0.00018549,0.00003096,-0.00179713,0.00091947,-0.0001089 0,0.00067542,0.00064051,0.00164934,0.00102074,-0.00007166,-0.00034921, -0.00138881,0.00043532,0.00042578,-0.00011822,0.00095670,0.00034540,-0 .00061041,-0.00007385,0.00058337,0.00138805,0.00075350,0.00006869,-0.0 0004395,-0.00016122,-0.00010051,0.00057513,-0.00107257,-0.00119017,0.0 0025784,-0.00030612,-0.00031526,0.00013540,-0.00007767,-0.00011758,0.0 0004153,-0.00009086,-0.00005394,0.00007271,-0.00018430,0.00007819,-0.0 0004255,-0.00000642,0.00004785,0.00001712,-0.00000515,-0.00002241,0.00 000557,-0.00000679,0.00007032,-0.00284078,0.01662309,0.00687848,0.0002 1976,0.00161278,-0.00275258,-0.00409943,0.00405353,0.00173486,0.000640 44,-0.00061608,-0.00200223,0.00539253,0.01496228,-0.01028988,-0.008303 92,-0.07074612,0.00350813,0.00636721,0.03337498,-0.00037597,-0.0001761 0,-0.00047865,0.00299944,-0.00091778,0.00136333,-0.00185883,-0.0007725 8,-0.00254501,-0.00099682,-0.00168484,0.00263445,0.00013000,0.00479997 ,-0.00587396,-0.00033734,-0.00049959,-0.00040378,0.00213049,-0.0010851 6,-0.00120148,-0.00244293,0.00019749,0.00085400,0.00079244,-0.00036321 ,0.00037898,0.00048800,-0.00044632,0.00259762,-0.00057630,0.00105814,0 .00141409,0.00006085,0.00012286,-0.00019930,0.00004877,0.00044950,0.00 007545,-0.00035870,0.00087431,-0.00012995,0.00007883,0.00015067,0.0003 7018,0.00017214,-0.00002251,-0.00000037,0.00012327,-0.00013032,-0.0001 7530,0.03001115,-0.00221307,-0.02258887,0.00624461,0.00300786,0.005763 34,-0.02578393,-0.00868422,0.01904795,0.00376271,0.00220550,-0.0110144 2,0.00598502,-0.00456118,-0.10287792,0.26598714,0.00365195,-0.64157272 ,-0.28789875,0.00327029,0.75578562,0.00028161,-0.00043542,-0.00065629, -0.00198357,0.00639359,-0.00066469,0.00218100,0.00197492,0.00185388,0. 00079350,-0.00052329,-0.00128995,-0.00130271,0.00135207,-0.00080651,0. 00007994,-0.00019999,0.00010828,0.00000094,0.00029242,0.00010969,-0.00 001936,-0.00010913,-0.00001011,-0.00000905,0.00000925,-0.00000472,-0.0 0001975,-0.00002449,-0.00008817,-0.00001169,-0.00003857,-0.00014071,-0 .00001339,-0.00001896,-0.00008382,-0.00007234,-0.00021217,0.00007822,- 0.00000875,0.00003478,-0.00001843,-0.00002626,-0.00031604,-0.00002445, -0.00005824,-0.00004554,0.00009215,-0.00003338,-0.00001965,-0.00012059 ,0.00721261,0.00274064,-0.00095768,-0.18241134,-0.10501602,0.11293060, -0.01022180,-0.01143615,0.01954348,0.00170764,0.00193928,-0.00098649,- 0.00557130,-0.00093910,0.00174876,-0.00175800,-0.00208516,-0.00371555, 0.00081803,0.00021886,0.00082701,0.19072571,0.00013647,0.00092094,0.00 086748,0.00394332,-0.01426035,0.00175077,-0.00419150,-0.00042027,-0.00 561652,-0.00195973,0.00119819,0.00421706,0.00326070,-0.00272803,0.0004 4866,-0.00026842,0.00058656,-0.00032510,0.00013832,-0.00009278,0.00003 812,0.00000122,-0.00003910,-0.00002980,0.00001435,0.00001627,0.0000015 8,0.00001394,0.00006255,0.00006792,-0.00006681,0.00003884,0.00005659,- 0.00001901,0.00008466,0.00008898,0.00017264,0.00011168,-0.00007669,0.0 0012518,0.00009131,-0.00006708,-0.00044463,0.00019232,-0.00044398,0.00 025789,-0.00009855,-0.00032515,-0.00017680,0.00028103,0.00001851,0.002 60593,0.00580337,-0.00777216,-0.11166663,-0.09250924,0.09840647,0.0039 0975,-0.00204576,0.00285866,-0.00037734,-0.00032171,-0.00197408,0.0002 4176,0.00265943,0.00094992,-0.00340998,0.00417903,-0.00214083,0.001105 31,-0.00088878,-0.00014072,0.10553778,0.09918566,-0.00011212,-0.000130 93,0.00039003,0.00028254,-0.00332706,0.00091172,-0.00121253,-0.0001422 7,-0.00085219,-0.00027732,0.00008493,0.00069902,0.00111678,-0.00099810 ,-0.00039590,-0.00004610,0.00009158,-0.00004663,0.00015478,0.00034822, -0.00000867,-0.00012468,-0.00012099,-0.00001201,0.00001416,0.00001986, 0.00000923,0.00001548,-0.00001738,0.00007111,-0.00007768,-0.00002076,- 0.00010429,-0.00005018,0.00006350,-0.00001175,0.00002221,0.00011556,0. 00007365,0.00005408,-0.00010239,-0.00008947,-0.00012747,-0.00004682,-0 .00002630,0.00020549,-0.00001694,-0.00008390,0.00006591,0.00014878,-0. 00000349,0.02056546,0.01294843,-0.00884968,0.11742528,0.08905385,-0.16 093116,-0.00467453,-0.00794525,0.00772601,0.00069559,0.00092677,-0.000 17634,-0.00391896,0.00070186,0.00337719,-0.00423516,0.00134378,-0.0065 9931,0.00258642,-0.00032092,-0.00060089,-0.12802224,-0.09182193,0.1641 6229,0.00003948,0.00031962,-0.00004692,-0.00158051,0.00152573,0.000773 53,0.00124560,-0.00026774,0.00174757,0.00231598,0.00207799,-0.00249215 ,-0.00277974,0.00797432,0.00076944,-0.00002104,0.00001543,-0.00002412, 0.00108361,-0.00001161,0.00085100,-0.00074756,0.00017398,0.00006158,0. 00004522,-0.00046459,0.00011880,-0.00007996,-0.00041471,0.00000440,-0. 00013038,-0.00022871,0.00005163,-0.00006660,-0.00028730,0.00003618,-0. 00002296,-0.00002667,0.00008714,0.00007666,-0.00028439,-0.00006285,-0. 00004338,-0.00003020,0.00010746,-0.00001686,-0.00000207,0.00003438,-0. 00000154,-0.00000152,0.00018504,-0.17191177,-0.11044340,-0.10497140,0. 00676840,0.00287812,-0.00044325,-0.00151883,-0.00201729,0.00350832,0.0 0079954,0.00017524,-0.00076843,-0.00540544,-0.00085879,-0.00156909,-0. 01010449,-0.01212507,-0.01843534,0.00162724,0.00212677,0.00078769,-0.0 0028006,0.00111628,-0.00032520,0.18070938,0.00007232,-0.00018591,0.000 01414,0.00372035,-0.00294796,-0.00029945,-0.00276185,0.00038165,-0.004 91702,-0.00459513,0.00018618,0.00650550,0.00603152,-0.01909334,-0.0010 5521,0.00014260,0.00012021,0.00001434,-0.00088268,-0.00094306,-0.00088 361,0.00007985,0.00044677,-0.00047147,0.00004840,0.00063059,-0.0000426 3,-0.00025988,0.00032031,0.00045601,-0.00021061,0.00026621,-0.00016378 ,0.00012083,0.00024693,-0.00002709,-0.00001571,0.00008189,-0.00007599, -0.00024206,0.00074493,0.00022305,0.00005909,0.00005478,-0.00010396,-0 .00000538,-0.00001046,-0.00003048,-0.00004893,0.00003698,-0.00009173,- 0.11682090,-0.10303625,-0.10520670,0.00403533,0.00665482,0.00965422,-0 .00380478,0.00369834,0.00213197,0.00128598,-0.00088464,0.00045844,0.00 032305,0.00225049,-0.00101297,0.00415233,-0.00184143,-0.00270960,-0.00 043037,-0.00021004,0.00190907,0.00092608,-0.00200726,-0.00083540,0.109 08055,0.11503927,-0.00006025,-0.00025377,-0.00005089,-0.00132408,0.001 22832,-0.00045397,0.00050373,0.00016796,0.00110742,0.00117866,-0.00015 565,-0.00128669,-0.00075219,0.00386044,0.00121613,-0.00011778,0.000090 16,-0.00013840,0.00081874,0.00195882,0.00027656,-0.00007883,-0.0007732 8,-0.00010172,-0.00007471,-0.00015846,-0.00013609,-0.00001971,-0.00007 920,-0.00002798,-0.00014091,-0.00036177,-0.00000462,-0.00003826,-0.000 10524,0.00014390,0.00004066,-0.00006624,-0.00001266,0.00004447,-0.0001 6571,-0.00001512,-0.00002950,0.00000936,0.00005172,0.00002471,-0.00000 213,-0.00001379,0.00004790,-0.00000501,-0.00008263,-0.10986632,-0.0948 5581,-0.15690987,-0.01978212,-0.01384821,-0.00965301,0.00424737,-0.001 47822,-0.00658038,-0.00240197,0.00046636,-0.00043812,0.00431504,-0.000 87311,0.00343758,0.00354077,0.00894476,0.00863696,-0.00038833,-0.00106 806,-0.00062236,0.00029833,0.00096333,0.00137172,0.12001459,0.09656035 ,0.16028631\\-0.00000032,0.00000372,-0.00000574,-0.00001691,0.00002852 ,0.00001604,0.00001706,-0.00001255,0.00001654,0.00001333,-0.00000296,- 0.00001734,-0.00001767,0.00000656,-0.00000067,-0.00000271,0.00000547,- 0.00000535,-0.00000064,-0.00000176,-0.00000452,-0.00000369,0.00001037, 0.00000051,0.00000579,-0.00000357,0.00000060,0.00000269,-0.00001367,0. 00001697,0.00000506,0.00000276,0.00000003,0.00000017,0.00000088,-0.000 00033,-0.00000073,-0.00000006,-0.00000077,-0.00000116,-0.00000147,-0.0 0000247,-0.00000151,-0.00000343,0.00000101,-0.00000125,0.00000221,0.00 000009,0.00000313,-0.00000070,0.00000006,-0.00000047,-0.00001364,0.000 01596,0.00001670,-0.00003752,-0.00003373,-0.00002471,0.00002119,0.0000 1949,0.00000349,-0.00001272,-0.00000114,-0.00000079,-0.00000135,-0.000 01858,0.00001202,0.00000856,0.00001250,-0.00000540,0.00000729,-0.00001 093,-0.00000264,0.00000777,0.00000184,0.00000116,0.00000011,-0.0000000 7\\\@ The archive entry for this job was punched. OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 1 hours 0 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 3.6 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:30:10 2020.