Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556246/Gau-17423.inp" -scrdir="/scratch/webmo-13362/556246/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17425. 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. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C10H12O4 D-A product isomer 2 ----------------------------- 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 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 8 D6 0 H 6 B9 7 A8 8 D7 0 H 5 B10 6 A9 7 D8 0 C 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 O 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 O 15 B15 14 A14 13 D13 0 C 15 B16 14 A15 13 D14 0 H 17 B17 15 A16 14 D15 0 O 13 B18 14 A17 15 D16 0 H 12 B19 13 A18 14 D17 0 H 4 B20 5 A19 6 D18 0 H 3 B21 4 A20 5 D19 0 H 2 B22 3 A21 4 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.53314 B2 1.5143 B3 1.33765 B4 1.51065 B5 1.53556 B6 1.42311 B7 0.97 B8 1.10157 B9 1.09063 B10 1.10506 B11 1.55435 B12 1.52845 B13 1.38814 B14 1.38599 B15 1.19856 B16 1.52348 B17 1.09479 B18 1.19821 B19 1.0963 B20 1.08805 B21 1.08802 B22 1.1019 B23 1.09325 B24 1.09454 B25 1.09579 A1 113.4403 A2 119.44537 A3 118.22645 A4 114.48924 A5 112.04589 A6 107.82307 A7 111.31019 A8 105.91065 A9 106.43652 A10 113.77754 A11 112.47733 A12 109.77907 A13 111.36098 A14 121.10457 A15 109.97217 A16 106.84774 A17 120.60552 A18 106.68702 A19 119.76229 A20 121.76134 A21 107.11189 A22 111.93271 A23 111.46824 A24 109.50941 D1 -176.27619 D2 2.63735 D3 175.72576 D4 -64.96069 D5 -60. D6 62.0048 D7 179.3027 D8 175.4808 D9 60. D10 -63.82236 D11 -132.79135 D12 3.99483 D13 -176.00378 D14 3.92927 D15 -128.93929 D16 -177.14081 D17 108.38314 D18 -2.55882 D19 -178.64458 D20 65.63487 D21 59.58284 D22 179.923 D23 -60.47115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 estimate D2E/DX2 ! ! R2 R(1,24) 1.0933 estimate D2E/DX2 ! ! R3 R(1,25) 1.0945 estimate D2E/DX2 ! ! R4 R(1,26) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.5143 estimate D2E/DX2 ! ! R6 R(2,17) 1.5734 estimate D2E/DX2 ! ! R7 R(2,23) 1.1019 estimate D2E/DX2 ! ! R8 R(3,4) 1.3376 estimate D2E/DX2 ! ! R9 R(3,22) 1.088 estimate D2E/DX2 ! ! R10 R(4,5) 1.5106 estimate D2E/DX2 ! ! R11 R(4,21) 1.0881 estimate D2E/DX2 ! ! R12 R(5,6) 1.5356 estimate D2E/DX2 ! ! R13 R(5,11) 1.1051 estimate D2E/DX2 ! ! R14 R(5,12) 1.5543 estimate D2E/DX2 ! ! R15 R(6,7) 1.4231 estimate D2E/DX2 ! ! R16 R(6,9) 1.1016 estimate D2E/DX2 ! ! R17 R(6,10) 1.0906 estimate D2E/DX2 ! ! R18 R(7,8) 0.97 estimate D2E/DX2 ! ! R19 R(12,13) 1.5285 estimate D2E/DX2 ! ! R20 R(12,17) 1.5466 estimate D2E/DX2 ! ! R21 R(12,20) 1.0963 estimate D2E/DX2 ! ! R22 R(13,14) 1.3881 estimate D2E/DX2 ! ! R23 R(13,19) 1.1982 estimate D2E/DX2 ! ! R24 R(14,15) 1.386 estimate D2E/DX2 ! ! R25 R(15,16) 1.1986 estimate D2E/DX2 ! ! R26 R(15,17) 1.5235 estimate D2E/DX2 ! ! R27 R(17,18) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,24) 111.9327 estimate D2E/DX2 ! ! A2 A(2,1,25) 111.4682 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.5094 estimate D2E/DX2 ! ! A4 A(24,1,25) 107.4193 estimate D2E/DX2 ! ! A5 A(24,1,26) 108.2495 estimate D2E/DX2 ! ! A6 A(25,1,26) 108.1276 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4403 estimate D2E/DX2 ! ! A8 A(1,2,17) 114.2279 estimate D2E/DX2 ! ! A9 A(1,2,23) 107.2065 estimate D2E/DX2 ! ! A10 A(3,2,17) 110.3369 estimate D2E/DX2 ! ! A11 A(3,2,23) 107.1119 estimate D2E/DX2 ! ! A12 A(17,2,23) 103.7473 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.4454 estimate D2E/DX2 ! ! A14 A(2,3,22) 118.7812 estimate D2E/DX2 ! ! A15 A(4,3,22) 121.7613 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.2265 estimate D2E/DX2 ! ! A17 A(3,4,21) 121.9881 estimate D2E/DX2 ! ! A18 A(5,4,21) 119.7623 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.4892 estimate D2E/DX2 ! ! A20 A(4,5,11) 108.258 estimate D2E/DX2 ! ! A21 A(4,5,12) 108.0636 estimate D2E/DX2 ! ! A22 A(6,5,11) 106.4365 estimate D2E/DX2 ! ! A23 A(6,5,12) 113.7775 estimate D2E/DX2 ! ! A24 A(11,5,12) 105.279 estimate D2E/DX2 ! ! A25 A(5,6,7) 112.0459 estimate D2E/DX2 ! ! A26 A(5,6,9) 108.7381 estimate D2E/DX2 ! ! A27 A(5,6,10) 110.619 estimate D2E/DX2 ! ! A28 A(7,6,9) 111.3102 estimate D2E/DX2 ! ! A29 A(7,6,10) 105.9106 estimate D2E/DX2 ! ! A30 A(9,6,10) 108.1355 estimate D2E/DX2 ! ! A31 A(6,7,8) 107.8231 estimate D2E/DX2 ! ! A32 A(5,12,13) 112.4773 estimate D2E/DX2 ! ! A33 A(5,12,17) 113.4198 estimate D2E/DX2 ! ! A34 A(5,12,20) 108.48 estimate D2E/DX2 ! ! A35 A(13,12,17) 103.6746 estimate D2E/DX2 ! ! A36 A(13,12,20) 106.687 estimate D2E/DX2 ! ! A37 A(17,12,20) 111.8899 estimate D2E/DX2 ! ! A38 A(12,13,14) 109.7791 estimate D2E/DX2 ! ! A39 A(12,13,19) 129.6036 estimate D2E/DX2 ! ! A40 A(14,13,19) 120.6055 estimate D2E/DX2 ! ! A41 A(13,14,15) 111.361 estimate D2E/DX2 ! ! A42 A(14,15,16) 121.1046 estimate D2E/DX2 ! ! A43 A(14,15,17) 109.9722 estimate D2E/DX2 ! ! A44 A(16,15,17) 128.9232 estimate D2E/DX2 ! ! A45 A(2,17,12) 113.1602 estimate D2E/DX2 ! ! A46 A(2,17,15) 112.6875 estimate D2E/DX2 ! ! A47 A(2,17,18) 107.7135 estimate D2E/DX2 ! ! A48 A(12,17,15) 103.8369 estimate D2E/DX2 ! ! A49 A(12,17,18) 112.4714 estimate D2E/DX2 ! ! A50 A(15,17,18) 106.8477 estimate D2E/DX2 ! ! D1 D(24,1,2,3) 59.5828 estimate D2E/DX2 ! ! D2 D(24,1,2,17) -68.0426 estimate D2E/DX2 ! ! D3 D(24,1,2,23) 177.617 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 179.923 estimate D2E/DX2 ! ! D5 D(25,1,2,17) 52.2976 estimate D2E/DX2 ! ! D6 D(25,1,2,23) -62.0428 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.4712 estimate D2E/DX2 ! ! D8 D(26,1,2,17) 171.9034 estimate D2E/DX2 ! ! D9 D(26,1,2,23) 57.563 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -176.2762 estimate D2E/DX2 ! ! D11 D(1,2,3,22) 4.9674 estimate D2E/DX2 ! ! D12 D(17,2,3,4) -46.6546 estimate D2E/DX2 ! ! D13 D(17,2,3,22) 134.589 estimate D2E/DX2 ! ! D14 D(23,2,3,4) 65.6349 estimate D2E/DX2 ! ! D15 D(23,2,3,22) -113.1216 estimate D2E/DX2 ! ! D16 D(1,2,17,12) 165.6987 estimate D2E/DX2 ! ! D17 D(1,2,17,15) 48.2619 estimate D2E/DX2 ! ! D18 D(1,2,17,18) -69.3381 estimate D2E/DX2 ! ! D19 D(3,2,17,12) 36.5006 estimate D2E/DX2 ! ! D20 D(3,2,17,15) -80.9363 estimate D2E/DX2 ! ! D21 D(3,2,17,18) 161.4637 estimate D2E/DX2 ! ! D22 D(23,2,17,12) -77.9389 estimate D2E/DX2 ! ! D23 D(23,2,17,15) 164.6243 estimate D2E/DX2 ! ! D24 D(23,2,17,18) 47.0243 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 2.6373 estimate D2E/DX2 ! ! D26 D(2,3,4,21) -179.1184 estimate D2E/DX2 ! ! D27 D(22,3,4,5) -178.6446 estimate D2E/DX2 ! ! D28 D(22,3,4,21) -0.4003 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 175.7258 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -65.7403 estimate D2E/DX2 ! ! D31 D(3,4,5,12) 47.805 estimate D2E/DX2 ! ! D32 D(21,4,5,6) -2.5588 estimate D2E/DX2 ! ! D33 D(21,4,5,11) 115.9751 estimate D2E/DX2 ! ! D34 D(21,4,5,12) -130.4796 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -64.9607 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 171.5761 estimate D2E/DX2 ! ! D37 D(4,5,6,10) 52.968 estimate D2E/DX2 ! ! D38 D(11,5,6,7) 175.4808 estimate D2E/DX2 ! ! D39 D(11,5,6,9) 52.0176 estimate D2E/DX2 ! ! D40 D(11,5,6,10) -66.5905 estimate D2E/DX2 ! ! D41 D(12,5,6,7) 60.0 estimate D2E/DX2 ! ! D42 D(12,5,6,9) -63.4632 estimate D2E/DX2 ! ! D43 D(12,5,6,10) 177.9287 estimate D2E/DX2 ! ! D44 D(4,5,12,13) 64.5047 estimate D2E/DX2 ! ! D45 D(4,5,12,17) -52.7552 estimate D2E/DX2 ! ! D46 D(4,5,12,20) -177.7252 estimate D2E/DX2 ! ! D47 D(6,5,12,13) -63.8224 estimate D2E/DX2 ! ! D48 D(6,5,12,17) 178.9177 estimate D2E/DX2 ! ! D49 D(6,5,12,20) 53.9477 estimate D2E/DX2 ! ! D50 D(11,5,12,13) -179.9827 estimate D2E/DX2 ! ! D51 D(11,5,12,17) 62.7574 estimate D2E/DX2 ! ! D52 D(11,5,12,20) -62.2126 estimate D2E/DX2 ! ! D53 D(5,6,7,8) -60.0 estimate D2E/DX2 ! ! D54 D(9,6,7,8) 62.0048 estimate D2E/DX2 ! ! D55 D(10,6,7,8) 179.3027 estimate D2E/DX2 ! ! D56 D(5,12,13,14) -132.7914 estimate D2E/DX2 ! ! D57 D(5,12,13,19) 48.4773 estimate D2E/DX2 ! ! D58 D(17,12,13,14) -9.8788 estimate D2E/DX2 ! ! D59 D(17,12,13,19) 171.3898 estimate D2E/DX2 ! ! D60 D(20,12,13,14) 108.3831 estimate D2E/DX2 ! ! D61 D(20,12,13,19) -70.3482 estimate D2E/DX2 ! ! D62 D(5,12,17,2) 11.1564 estimate D2E/DX2 ! ! D63 D(5,12,17,15) 133.6643 estimate D2E/DX2 ! ! D64 D(5,12,17,18) -111.1916 estimate D2E/DX2 ! ! D65 D(13,12,17,2) -111.1321 estimate D2E/DX2 ! ! D66 D(13,12,17,15) 11.3757 estimate D2E/DX2 ! ! D67 D(13,12,17,18) 126.5199 estimate D2E/DX2 ! ! D68 D(20,12,17,2) 134.2704 estimate D2E/DX2 ! ! D69 D(20,12,17,15) -103.2217 estimate D2E/DX2 ! ! D70 D(20,12,17,18) 11.9225 estimate D2E/DX2 ! ! D71 D(12,13,14,15) 3.9948 estimate D2E/DX2 ! ! D72 D(19,13,14,15) -177.1408 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -176.0038 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 3.9293 estimate D2E/DX2 ! ! D75 D(14,15,17,2) 112.951 estimate D2E/DX2 ! ! D76 D(14,15,17,12) -9.8686 estimate D2E/DX2 ! ! D77 D(14,15,17,18) -128.9393 estimate D2E/DX2 ! ! D78 D(16,15,17,2) -67.1226 estimate D2E/DX2 ! ! D79 D(16,15,17,12) 170.0577 estimate D2E/DX2 ! ! D80 D(16,15,17,18) 50.987 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. 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 1.533141 3 6 0 1.389333 0.000000 2.135520 4 6 0 1.530252 -0.075654 3.463573 5 6 0 0.285347 -0.219630 4.307103 6 6 0 0.551313 -0.402121 5.808402 7 8 0 1.228647 -1.622435 6.086425 8 1 0 0.669346 -2.350457 5.773267 9 1 0 -0.407778 -0.344846 6.347221 10 1 0 1.199024 0.391390 6.182942 11 1 0 -0.310709 0.705308 4.205315 12 6 0 -0.591226 -1.342355 3.684928 13 6 0 0.086343 -2.711280 3.740696 14 8 0 -0.010514 -3.334084 2.503904 15 6 0 -0.606830 -2.505288 1.566641 16 8 0 -0.841876 -2.893470 0.457311 17 6 0 -0.875971 -1.136427 2.178828 18 1 0 -1.926459 -0.900884 1.979948 19 8 0 0.622836 -3.261114 4.660247 20 1 0 -1.515840 -1.424764 4.268174 21 1 0 2.507894 -0.064624 3.941018 22 1 0 2.247866 0.082572 1.472271 23 1 0 -0.494714 0.929085 1.859102 24 1 0 0.513444 -0.874544 -0.408349 25 1 0 -1.018602 -0.001369 -0.400586 26 1 0 0.509065 0.898713 -0.365951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533141 0.000000 3 C 2.547684 1.514301 0.000000 4 C 3.787312 2.464541 1.337650 0.000000 5 C 4.322128 2.797235 2.445975 1.510648 0.000000 6 C 5.848348 4.329377 3.788673 2.561860 1.535559 7 O 6.417666 4.987410 4.274081 3.059877 2.454316 8 H 6.269233 4.894011 4.390471 3.354188 2.614865 9 H 6.369648 4.843611 4.592054 3.484803 2.158283 10 H 6.310279 4.817831 4.070753 2.778994 2.174149 11 H 4.275356 2.781099 2.769775 2.132890 1.105058 12 C 3.966126 2.604160 2.850473 2.480765 1.554347 13 C 4.620747 3.497398 3.409606 3.017979 2.562956 14 O 4.169624 3.472551 3.634749 3.729918 3.610940 15 C 3.016467 2.577951 3.253423 3.750812 3.678362 16 O 3.047960 3.199740 4.020802 4.754439 4.820887 17 C 2.608846 1.573436 2.534747 2.926724 2.592051 18 H 2.905689 2.173125 3.439516 3.851103 3.282048 19 O 5.721949 4.560875 4.194834 3.521731 3.080461 20 H 4.748161 3.436296 3.875332 3.427267 2.167520 21 H 4.671759 3.477295 2.124895 1.088053 2.257822 22 H 2.688364 2.250205 1.088024 2.122567 3.461080 23 H 2.136399 1.101903 2.118782 2.772060 2.814382 24 H 1.093253 2.190396 2.829006 4.082145 4.766175 25 H 1.094541 2.185601 3.497140 4.629676 4.889811 26 H 1.095788 2.161801 2.799985 4.081356 4.810215 6 7 8 9 10 6 C 0.000000 7 O 1.423112 0.000000 8 H 1.952225 0.970001 0.000000 9 H 1.101572 2.092399 2.347785 0.000000 10 H 1.090628 2.016355 2.822432 1.775061 0.000000 11 H 2.130579 3.365499 3.571650 2.387469 2.507757 12 C 2.588161 3.026148 2.639408 2.848944 3.528589 13 C 3.134298 2.827169 2.145094 3.555016 4.102339 14 O 4.453287 4.159293 3.481158 4.885125 5.373775 15 C 4.874130 4.957505 4.398671 5.249865 5.741262 16 O 6.064814 6.131029 5.553201 6.432338 6.909300 17 C 3.968646 4.464856 4.096568 4.268642 4.761592 18 H 4.587502 5.228621 4.819619 4.657107 5.394791 19 O 3.081756 2.255273 1.438844 3.523161 3.998923 20 H 2.773305 3.298078 2.810205 2.591614 3.786191 21 H 2.725663 2.943810 3.458674 3.790709 2.635775 22 H 4.681373 5.023572 5.187478 5.567789 4.835893 23 H 4.296888 5.229769 5.237473 4.666227 4.674768 24 H 6.234790 6.576697 6.357279 6.838637 6.746683 25 H 6.416912 7.054027 6.817906 6.784098 6.958086 26 H 6.310039 6.964707 6.947862 6.888666 6.604651 11 12 13 14 15 11 H 0.000000 12 C 2.131294 0.000000 13 C 3.470821 1.528453 0.000000 14 O 4.393359 2.387264 1.388136 0.000000 15 C 4.166319 2.416567 2.291166 1.385987 0.000000 16 O 5.223109 3.589748 3.416929 2.252520 1.198559 17 C 2.796097 1.546552 2.417777 2.384196 1.523480 18 H 3.184769 2.210135 3.229418 3.140993 2.118102 19 O 4.100119 2.471201 1.198214 2.248616 3.413760 20 H 2.448162 1.096302 2.121402 3.004023 3.048297 21 H 2.933798 3.361952 3.592886 4.370017 4.614761 22 H 3.795212 3.871267 4.198041 4.223516 3.854246 23 H 2.364032 2.915886 4.138875 4.338759 3.448626 24 H 4.945812 4.265449 4.557476 3.847738 2.795518 25 H 4.713261 4.321147 5.070971 4.534236 3.210786 26 H 4.648215 4.758428 5.484095 5.140292 4.070301 16 17 18 19 20 16 O 0.000000 17 C 2.460078 0.000000 18 H 2.732241 1.094787 0.000000 19 O 4.466007 3.594185 4.387892 0.000000 20 H 4.139323 2.204073 2.383072 2.846022 0.000000 21 H 5.599959 3.962905 4.920225 3.779985 4.259982 22 H 4.408342 3.426884 4.318554 4.897362 4.924898 23 H 4.086253 2.124599 2.326646 5.162664 3.519507 24 H 2.581147 2.948311 3.414350 5.603423 5.127436 25 H 3.021832 2.821715 2.701902 6.239575 4.906182 26 H 4.108948 3.540623 3.830609 6.525318 5.565420 21 22 23 24 25 21 H 0.000000 22 H 2.486764 0.000000 23 H 3.786487 2.896198 0.000000 24 H 4.852916 2.731487 3.067702 0.000000 25 H 5.593720 3.766225 2.499278 1.763423 0.000000 26 H 4.844927 2.658679 2.441179 1.773769 1.773446 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 3.033284 -1.365930 -0.133334 2 6 0 1.540010 -1.315599 0.210353 3 6 0 0.640956 -1.660935 -0.958216 4 6 0 -0.686370 -1.581417 -0.812650 5 6 0 -1.232142 -1.087736 0.506619 6 6 0 -2.759325 -0.932370 0.545556 7 8 0 -3.216693 0.075497 -0.349019 8 1 0 -2.806404 0.914225 -0.086150 9 1 0 -3.066908 -0.717867 1.581337 10 1 0 -3.247434 -1.855468 0.230738 11 1 0 -0.973002 -1.826347 1.286652 12 6 0 -0.460640 0.204835 0.893968 13 6 0 -0.705763 1.348649 -0.089786 14 8 0 0.503137 1.934066 -0.440169 15 6 0 1.573384 1.260804 0.127500 16 8 0 2.695797 1.660477 -0.002862 17 6 0 1.076099 0.031647 0.877748 18 1 0 1.512590 0.074049 1.880861 19 8 0 -1.737468 1.768049 -0.531831 20 1 0 -0.823172 0.546433 1.870575 21 1 0 -1.370876 -1.833300 -1.620032 22 1 0 1.096271 -1.987950 -1.890710 23 1 0 1.359858 -2.070800 0.992279 24 1 0 3.291004 -0.670949 -0.936941 25 1 0 3.652409 -1.110076 0.732255 26 1 0 3.300537 -2.378345 -0.456354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1808190 0.6373561 0.4720139 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 961.8534002239 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= 1.10D-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) = -689.150227047 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0087 ********************************************************************** 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 -- -19.23754 -19.18654 -19.17086 -19.10275 -10.36068 Alpha occ. eigenvalues -- -10.34712 -10.24570 -10.24139 -10.23091 -10.22816 Alpha occ. eigenvalues -- -10.22015 -10.20146 -10.20052 -10.19135 -1.15954 Alpha occ. eigenvalues -- -1.10096 -1.05475 -0.98956 -0.88268 -0.80396 Alpha occ. eigenvalues -- -0.79393 -0.72601 -0.70677 -0.66971 -0.63813 Alpha occ. eigenvalues -- -0.62714 -0.57292 -0.55173 -0.53023 -0.51950 Alpha occ. eigenvalues -- -0.50747 -0.48213 -0.47941 -0.47224 -0.46356 Alpha occ. eigenvalues -- -0.44866 -0.43676 -0.43360 -0.41568 -0.41082 Alpha occ. eigenvalues -- -0.40085 -0.38471 -0.37950 -0.36974 -0.35945 Alpha occ. eigenvalues -- -0.34686 -0.34442 -0.33377 -0.29962 -0.28387 Alpha occ. eigenvalues -- -0.26542 -0.24311 Alpha virt. eigenvalues -- -0.04598 -0.02242 -0.00512 0.06935 0.09042 Alpha virt. eigenvalues -- 0.09533 0.11305 0.12927 0.13186 0.13413 Alpha virt. eigenvalues -- 0.14501 0.15956 0.16420 0.16869 0.16878 Alpha virt. eigenvalues -- 0.17539 0.19325 0.20760 0.21011 0.21524 Alpha virt. eigenvalues -- 0.23655 0.25625 0.26796 0.28099 0.30240 Alpha virt. eigenvalues -- 0.31323 0.34982 0.36245 0.38985 0.40642 Alpha virt. eigenvalues -- 0.43648 0.46749 0.48552 0.50586 0.52303 Alpha virt. eigenvalues -- 0.54463 0.54877 0.56898 0.57938 0.58219 Alpha virt. eigenvalues -- 0.59378 0.59952 0.61397 0.63283 0.63822 Alpha virt. eigenvalues -- 0.65854 0.67067 0.67745 0.69427 0.70571 Alpha virt. eigenvalues -- 0.72855 0.73367 0.74171 0.76010 0.77721 Alpha virt. eigenvalues -- 0.79651 0.81401 0.82375 0.82864 0.83740 Alpha virt. eigenvalues -- 0.84645 0.86057 0.86788 0.87826 0.88757 Alpha virt. eigenvalues -- 0.89881 0.90698 0.91188 0.92666 0.93841 Alpha virt. eigenvalues -- 0.94325 0.95399 0.96893 0.97489 0.98876 Alpha virt. eigenvalues -- 1.01893 1.04246 1.05791 1.08172 1.10537 Alpha virt. eigenvalues -- 1.11450 1.13812 1.14974 1.16859 1.21526 Alpha virt. eigenvalues -- 1.25754 1.27370 1.29839 1.33899 1.35409 Alpha virt. eigenvalues -- 1.36957 1.39730 1.41432 1.43559 1.45041 Alpha virt. eigenvalues -- 1.46294 1.52233 1.52906 1.56578 1.58983 Alpha virt. eigenvalues -- 1.64432 1.65812 1.67173 1.69582 1.71798 Alpha virt. eigenvalues -- 1.73003 1.73409 1.74162 1.76205 1.77215 Alpha virt. eigenvalues -- 1.79263 1.79488 1.80156 1.82443 1.82523 Alpha virt. eigenvalues -- 1.85655 1.85856 1.87381 1.91161 1.92593 Alpha virt. eigenvalues -- 1.92636 1.95140 1.96291 1.98203 1.99953 Alpha virt. eigenvalues -- 2.01042 2.02173 2.04620 2.05501 2.09443 Alpha virt. eigenvalues -- 2.12144 2.12553 2.16831 2.19490 2.22083 Alpha virt. eigenvalues -- 2.24059 2.25062 2.26478 2.30462 2.33978 Alpha virt. eigenvalues -- 2.35522 2.36196 2.38046 2.40873 2.44597 Alpha virt. eigenvalues -- 2.47294 2.51190 2.52431 2.55642 2.57119 Alpha virt. eigenvalues -- 2.60482 2.61902 2.64196 2.64987 2.68276 Alpha virt. eigenvalues -- 2.70185 2.71435 2.72559 2.75282 2.79428 Alpha virt. eigenvalues -- 2.82563 2.88534 2.91663 2.97510 2.98789 Alpha virt. eigenvalues -- 3.03569 3.12865 3.20584 3.85693 4.02206 Alpha virt. eigenvalues -- 4.07742 4.11523 4.21935 4.26780 4.31508 Alpha virt. eigenvalues -- 4.33746 4.38286 4.46292 4.54001 4.58532 Alpha virt. eigenvalues -- 4.72693 4.88989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104213 0.369956 -0.038746 0.004184 0.000339 -0.000004 2 C 0.369956 4.919142 0.384853 -0.036228 -0.017974 0.000285 3 C -0.038746 0.384853 4.960532 0.647908 -0.046007 0.004079 4 C 0.004184 -0.036228 0.647908 4.950730 0.368535 -0.032750 5 C 0.000339 -0.017974 -0.046007 0.368535 5.139555 0.307071 6 C -0.000004 0.000285 0.004079 -0.032750 0.307071 4.821004 7 O 0.000000 -0.000013 0.000211 0.006259 -0.071591 0.291838 8 H -0.000000 -0.000019 0.000044 -0.002167 0.001393 -0.020903 9 H 0.000000 0.000002 -0.000202 0.007153 -0.052667 0.355111 10 H 0.000000 -0.000010 0.000203 -0.008197 -0.042176 0.381019 11 H -0.000025 0.002203 -0.009545 -0.041475 0.339254 -0.027370 12 C 0.004733 -0.036785 -0.020096 -0.053712 0.339571 -0.033233 13 C -0.000028 0.000183 0.003073 -0.000666 -0.035247 -0.004765 14 O 0.000205 -0.000753 0.000529 -0.000869 0.001093 0.000140 15 C -0.005644 -0.025062 -0.002965 0.002035 0.002169 -0.000051 16 O 0.001850 -0.004621 -0.000366 0.000009 -0.000034 0.000000 17 C -0.045400 0.348857 -0.041025 -0.024135 -0.033853 0.003949 18 H -0.001013 -0.024374 0.004836 0.000463 0.001077 -0.000092 19 O 0.000001 0.000044 -0.000329 -0.000469 0.003101 0.006190 20 H -0.000110 0.002353 0.000805 0.005580 -0.024939 -0.001952 21 H -0.000108 0.005142 -0.038444 0.372790 -0.053116 -0.004595 22 H -0.003854 -0.055527 0.369005 -0.038751 0.005711 -0.000081 23 H -0.043626 0.374877 -0.046533 -0.010740 0.003749 -0.000076 24 H 0.375338 -0.029651 -0.003529 0.000136 0.000020 0.000000 25 H 0.372790 -0.029856 0.004053 -0.000156 0.000001 0.000000 26 H 0.365233 -0.028488 -0.003276 0.000021 0.000012 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000025 0.004733 2 C -0.000013 -0.000019 0.000002 -0.000010 0.002203 -0.036785 3 C 0.000211 0.000044 -0.000202 0.000203 -0.009545 -0.020096 4 C 0.006259 -0.002167 0.007153 -0.008197 -0.041475 -0.053712 5 C -0.071591 0.001393 -0.052667 -0.042176 0.339254 0.339571 6 C 0.291838 -0.020903 0.355111 0.381019 -0.027370 -0.033233 7 O 8.357301 0.197991 -0.035016 -0.040445 0.003761 -0.002794 8 H 0.197991 0.368078 -0.011807 0.005411 -0.000647 0.005939 9 H -0.035016 -0.011807 0.674616 -0.044425 0.001058 -0.011272 10 H -0.040445 0.005411 -0.044425 0.596759 0.000516 0.005463 11 H 0.003761 -0.000647 0.001058 0.000516 0.629333 -0.047032 12 C -0.002794 0.005939 -0.011272 0.005463 -0.047032 5.407691 13 C 0.025177 -0.019922 0.000886 0.000019 0.005212 0.306093 14 O -0.000099 0.000710 0.000001 -0.000000 -0.000116 -0.080591 15 C 0.000048 -0.000068 0.000005 0.000001 0.000233 -0.043420 16 O -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.003225 17 C -0.000034 0.000292 -0.000058 -0.000107 -0.009100 0.275554 18 H 0.000002 -0.000001 -0.000001 0.000002 0.001160 -0.027358 19 O -0.099186 0.049970 0.000152 -0.000296 -0.000110 -0.072471 20 H -0.000593 -0.000164 0.004725 -0.000154 -0.004182 0.342365 21 H 0.003973 -0.000376 0.000338 0.001338 0.003811 0.002705 22 H 0.000000 0.000000 0.000003 -0.000002 -0.000110 -0.000185 23 H 0.000001 0.000001 0.000002 -0.000006 0.007761 -0.007191 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000007 -0.000122 25 H 0.000000 -0.000000 0.000000 0.000000 0.000005 0.000087 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000099 13 14 15 16 17 18 1 C -0.000028 0.000205 -0.005644 0.001850 -0.045400 -0.001013 2 C 0.000183 -0.000753 -0.025062 -0.004621 0.348857 -0.024374 3 C 0.003073 0.000529 -0.002965 -0.000366 -0.041025 0.004836 4 C -0.000666 -0.000869 0.002035 0.000009 -0.024135 0.000463 5 C -0.035247 0.001093 0.002169 -0.000034 -0.033853 0.001077 6 C -0.004765 0.000140 -0.000051 0.000000 0.003949 -0.000092 7 O 0.025177 -0.000099 0.000048 -0.000000 -0.000034 0.000002 8 H -0.019922 0.000710 -0.000068 0.000000 0.000292 -0.000001 9 H 0.000886 0.000001 0.000005 0.000000 -0.000058 -0.000001 10 H 0.000019 -0.000000 0.000001 -0.000000 -0.000107 0.000002 11 H 0.005212 -0.000116 0.000233 -0.000001 -0.009100 0.001160 12 C 0.306093 -0.080591 -0.043420 0.003225 0.275554 -0.027358 13 C 4.414485 0.238067 -0.019347 0.000420 -0.044012 0.003728 14 O 0.238067 8.278069 0.210431 -0.064728 -0.091631 0.002266 15 C -0.019347 0.210431 4.380662 0.587934 0.297495 -0.031065 16 O 0.000420 -0.064728 0.587934 7.972200 -0.069753 -0.000021 17 C -0.044012 -0.091631 0.297495 -0.069753 5.373997 0.348952 18 H 0.003728 0.002266 -0.031065 -0.000021 0.348952 0.551396 19 O 0.499213 -0.056525 -0.000169 -0.000024 0.003164 -0.000057 20 H -0.032166 0.001172 0.003215 -0.000032 -0.025532 -0.005399 21 H 0.000950 -0.000013 0.000020 0.000000 -0.000067 0.000014 22 H -0.000074 -0.000004 0.000493 -0.000027 0.003498 -0.000141 23 H 0.000080 -0.000142 0.004804 -0.000105 -0.044769 -0.008187 24 H 0.000058 -0.000222 0.005960 0.003343 -0.007917 -0.000229 25 H -0.000006 0.000017 -0.001100 0.001011 -0.002537 0.002935 26 H -0.000003 0.000002 0.000268 0.000234 0.004717 -0.000051 19 20 21 22 23 24 1 C 0.000001 -0.000110 -0.000108 -0.003854 -0.043626 0.375338 2 C 0.000044 0.002353 0.005142 -0.055527 0.374877 -0.029651 3 C -0.000329 0.000805 -0.038444 0.369005 -0.046533 -0.003529 4 C -0.000469 0.005580 0.372790 -0.038751 -0.010740 0.000136 5 C 0.003101 -0.024939 -0.053116 0.005711 0.003749 0.000020 6 C 0.006190 -0.001952 -0.004595 -0.000081 -0.000076 0.000000 7 O -0.099186 -0.000593 0.003973 0.000000 0.000001 -0.000000 8 H 0.049970 -0.000164 -0.000376 0.000000 0.000001 0.000000 9 H 0.000152 0.004725 0.000338 0.000003 0.000002 -0.000000 10 H -0.000296 -0.000154 0.001338 -0.000002 -0.000006 -0.000000 11 H -0.000110 -0.004182 0.003811 -0.000110 0.007761 0.000007 12 C -0.072471 0.342365 0.002705 -0.000185 -0.007191 -0.000122 13 C 0.499213 -0.032166 0.000950 -0.000074 0.000080 0.000058 14 O -0.056525 0.001172 -0.000013 -0.000004 -0.000142 -0.000222 15 C -0.000169 0.003215 0.000020 0.000493 0.004804 0.005960 16 O -0.000024 -0.000032 0.000000 -0.000027 -0.000105 0.003343 17 C 0.003164 -0.025532 -0.000067 0.003498 -0.044769 -0.007917 18 H -0.000057 -0.005399 0.000014 -0.000141 -0.008187 -0.000229 19 O 8.110838 -0.000516 -0.000112 -0.000000 -0.000001 0.000000 20 H -0.000516 0.546553 -0.000142 0.000015 0.000373 0.000000 21 H -0.000112 -0.000142 0.555080 -0.007001 -0.000113 -0.000005 22 H -0.000000 0.000015 -0.007001 0.578623 0.003690 0.001514 23 H -0.000001 0.000373 -0.000113 0.003690 0.611491 0.005302 24 H 0.000000 0.000000 -0.000005 0.001514 0.005302 0.533423 25 H -0.000000 -0.000001 0.000002 0.000048 -0.002965 -0.028201 26 H -0.000000 0.000001 -0.000003 0.002114 -0.004610 -0.029275 25 26 1 C 0.372790 0.365233 2 C -0.029856 -0.028488 3 C 0.004053 -0.003276 4 C -0.000156 0.000021 5 C 0.000001 0.000012 6 C 0.000000 0.000000 7 O 0.000000 0.000000 8 H -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000005 -0.000007 12 C 0.000087 -0.000099 13 C -0.000006 -0.000003 14 O 0.000017 0.000002 15 C -0.001100 0.000268 16 O 0.001011 0.000234 17 C -0.002537 0.004717 18 H 0.002935 -0.000051 19 O -0.000000 -0.000000 20 H -0.000001 0.000001 21 H 0.000002 -0.000003 22 H 0.000048 0.002114 23 H -0.002965 -0.004610 24 H -0.028201 -0.029275 25 H 0.556898 -0.028759 26 H -0.028759 0.569812 Mulliken charges: 1 1 C -0.460283 2 C -0.118536 3 C -0.129068 4 C -0.115491 5 C -0.135050 6 C -0.044817 7 O -0.636792 8 H 0.426246 9 H 0.111394 10 H 0.145087 11 H 0.145406 12 C -0.257064 13 C 0.658594 14 O -0.437010 15 C 0.633120 16 O -0.430515 17 C -0.220546 18 H 0.181158 19 O -0.442407 20 H 0.188725 21 H 0.157931 22 H 0.141043 23 H 0.156933 24 H 0.174051 25 H 0.155735 26 H 0.152159 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021661 2 C 0.038396 3 C 0.011975 4 C 0.042440 5 C 0.010356 6 C 0.211663 7 O -0.210546 12 C -0.068340 13 C 0.658594 14 O -0.437010 15 C 0.633120 16 O -0.430515 17 C -0.039388 19 O -0.442407 Electronic spatial extent (au): = 2450.9730 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5308 Y= -3.2475 Z= 3.2749 Tot= 4.8595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.0745 YY= -84.2682 ZZ= -76.9993 XY= -3.4701 XZ= -4.0977 YZ= 3.8539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9605 YY= 1.8458 ZZ= 9.1147 XY= -3.4701 XZ= -4.0977 YZ= 3.8539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7667 YYY= 6.5391 ZZZ= -1.6267 XYY= -12.0630 XXY= -19.7892 XXZ= 12.8581 XZZ= 1.4407 YZZ= 3.8085 YYZ= 3.9384 XYZ= -1.4604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2088.8957 YYYY= -970.8938 ZZZZ= -280.9988 XXXY= -29.6872 XXXZ= -31.9676 YYYX= -5.0702 YYYZ= 7.7338 ZZZX= 7.2452 ZZZY= 2.1365 XXYY= -473.5429 XXZZ= -351.2327 YYZZ= -198.2586 XXYZ= 6.5240 YYXZ= 0.6060 ZZXY= 2.8096 N-N= 9.618534002239D+02 E-N=-3.530937038861D+03 KE= 6.831871168040D+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 -0.000545328 -0.000434519 0.000099092 2 6 0.000948815 0.000775505 0.000326152 3 6 0.000203269 -0.000286822 -0.000089007 4 6 0.000606726 -0.001065134 -0.001299149 5 6 0.001897026 0.007574942 0.001128302 6 6 0.005817401 -0.019755802 0.002553323 7 8 0.007649726 0.044231222 0.028146177 8 1 0.006088940 0.002460752 0.010659840 9 1 -0.001285433 0.002166002 0.001325093 10 1 -0.000730700 0.005478586 -0.001363506 11 1 -0.000284290 -0.000712380 -0.000201190 12 6 0.002370735 0.002345134 0.001228864 13 6 -0.008340711 -0.001158870 -0.022361898 14 8 0.004864077 0.000127499 0.011061941 15 6 -0.002716388 0.004021182 -0.005324832 16 8 0.000829222 -0.000366534 0.003063519 17 6 -0.000627931 -0.001611156 -0.000751078 18 1 0.000008043 -0.000201089 0.000322037 19 8 -0.012609978 -0.041852892 -0.028009601 20 1 -0.002383856 -0.000843929 -0.001080960 21 1 -0.001370825 -0.000944219 0.000758125 22 1 -0.000154285 0.000338976 -0.000157244 23 1 -0.000265195 -0.000296984 -0.000027790 24 1 0.000163111 0.000065231 -0.000078178 25 1 -0.000078468 0.000093313 -0.000184905 26 1 -0.000053703 -0.000148014 0.000256872 ------------------------------------------------------------------- Cartesian Forces: Max 0.044231222 RMS 0.009476979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099515894 RMS 0.020061318 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00328 0.00355 0.00659 0.00745 Eigenvalues --- 0.00775 0.01218 0.01265 0.01320 0.01386 Eigenvalues --- 0.01751 0.02651 0.03359 0.03761 0.03910 Eigenvalues --- 0.03950 0.04684 0.04734 0.04842 0.05393 Eigenvalues --- 0.05421 0.05609 0.05776 0.05888 0.06350 Eigenvalues --- 0.06436 0.07381 0.09378 0.11604 0.13576 Eigenvalues --- 0.13925 0.15012 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17757 0.18470 Eigenvalues --- 0.20100 0.22049 0.23315 0.24515 0.24993 Eigenvalues --- 0.25000 0.25404 0.26808 0.28649 0.28916 Eigenvalues --- 0.29135 0.29194 0.29675 0.30561 0.33129 Eigenvalues --- 0.33473 0.33509 0.34094 0.34152 0.34265 Eigenvalues --- 0.34293 0.34439 0.34740 0.35039 0.35042 Eigenvalues --- 0.41995 0.44057 0.46431 0.53377 0.54171 Eigenvalues --- 1.05550 1.05726 RFO step: Lambda=-1.86604519D-01 EMin= 2.95576542D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.14944494 RMS(Int)= 0.00927530 Iteration 2 RMS(Cart)= 0.01623642 RMS(Int)= 0.00070419 Iteration 3 RMS(Cart)= 0.00020670 RMS(Int)= 0.00069542 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00069542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 -0.00009 0.00000 -0.00011 -0.00011 2.89711 R2 2.06595 0.00005 0.00000 0.00006 0.00006 2.06600 R3 2.06838 0.00014 0.00000 0.00014 0.00014 2.06853 R4 2.07074 -0.00023 0.00000 -0.00024 -0.00024 2.07050 R5 2.86161 -0.00807 0.00000 -0.01028 -0.01066 2.85095 R6 2.97336 -0.01138 0.00000 -0.01235 -0.01229 2.96108 R7 2.08230 -0.00014 0.00000 -0.00015 -0.00015 2.08215 R8 2.52779 0.00085 0.00000 -0.00134 -0.00133 2.52646 R9 2.05607 -0.00000 0.00000 -0.00000 -0.00000 2.05607 R10 2.85471 0.00872 0.00000 0.00803 0.00838 2.86309 R11 2.05612 -0.00091 0.00000 -0.00093 -0.00093 2.05520 R12 2.90179 0.03933 0.00000 0.04524 0.04524 2.94702 R13 2.08826 -0.00042 0.00000 -0.00045 -0.00045 2.08781 R14 2.93729 0.06601 0.00000 0.07960 0.07946 3.01675 R15 2.68929 -0.02592 0.00000 -0.02338 -0.02338 2.66591 R16 2.08167 0.00188 0.00000 0.00197 0.00197 2.08364 R17 2.06099 0.00308 0.00000 0.00316 0.00316 2.06415 R18 1.83304 -0.00880 0.00000 -0.00668 -0.00668 1.82635 R19 2.88836 0.04467 0.00000 0.05238 0.05225 2.94061 R20 2.92256 0.01952 0.00000 0.02576 0.02562 2.94818 R21 2.07171 0.00150 0.00000 0.00155 0.00155 2.07327 R22 2.62320 -0.02012 0.00000 -0.01511 -0.01501 2.60818 R23 2.26430 -0.00794 0.00000 -0.00349 -0.00349 2.26080 R24 2.61914 -0.02092 0.00000 -0.01755 -0.01733 2.60181 R25 2.26495 -0.00288 0.00000 -0.00127 -0.00127 2.26368 R26 2.87896 -0.00689 0.00000 -0.01045 -0.01037 2.86859 R27 2.06885 -0.00011 0.00000 -0.00011 -0.00011 2.06873 A1 1.95359 0.00011 0.00000 0.00019 0.00019 1.95379 A2 1.94549 0.00028 0.00000 0.00047 0.00047 1.94596 A3 1.91130 -0.00038 0.00000 -0.00064 -0.00064 1.91066 A4 1.87482 -0.00005 0.00000 0.00001 0.00001 1.87483 A5 1.88931 0.00002 0.00000 -0.00003 -0.00003 1.88928 A6 1.88718 0.00001 0.00000 -0.00001 -0.00001 1.88718 A7 1.97991 0.00559 0.00000 0.00774 0.00803 1.98793 A8 1.99365 -0.01311 0.00000 -0.01198 -0.01179 1.98187 A9 1.87111 0.00263 0.00000 0.00212 0.00202 1.87313 A10 1.92574 0.01033 0.00000 0.01181 0.01132 1.93707 A11 1.86946 -0.00936 0.00000 -0.01377 -0.01372 1.85574 A12 1.81073 0.00334 0.00000 0.00270 0.00279 1.81352 A13 2.08472 -0.00648 0.00000 -0.01220 -0.01263 2.07208 A14 2.07312 0.00278 0.00000 0.00526 0.00516 2.07829 A15 2.12514 0.00335 0.00000 0.00620 0.00607 2.13120 A16 2.06344 0.01376 0.00000 0.01409 0.01441 2.07786 A17 2.12909 -0.00470 0.00000 -0.00366 -0.00394 2.12515 A18 2.09025 -0.00875 0.00000 -0.00981 -0.01009 2.08016 A19 1.99821 -0.03065 0.00000 -0.04027 -0.04335 1.95487 A20 1.88946 0.01870 0.00000 0.02097 0.01897 1.90843 A21 1.88607 -0.01765 0.00000 -0.01641 -0.01743 1.86864 A22 1.85767 -0.03091 0.00000 -0.06140 -0.06020 1.79747 A23 1.98579 0.08168 0.00000 0.13479 0.13652 2.12231 A24 1.83747 -0.02288 0.00000 -0.04322 -0.04116 1.79631 A25 1.95557 0.09952 0.00000 0.13679 0.13654 2.09211 A26 1.89784 -0.01949 0.00000 -0.01925 -0.02158 1.87626 A27 1.93067 -0.03173 0.00000 -0.05017 -0.04878 1.88188 A28 1.94273 -0.02111 0.00000 -0.01543 -0.01785 1.92488 A29 1.84849 -0.03926 0.00000 -0.05880 -0.05687 1.79162 A30 1.88732 0.00877 0.00000 0.00140 -0.00016 1.88716 A31 1.88187 0.01071 0.00000 0.01691 0.01691 1.89878 A32 1.96310 0.05517 0.00000 0.10028 0.09998 2.06308 A33 1.97955 -0.01273 0.00000 -0.02965 -0.02927 1.95028 A34 1.89333 -0.00885 0.00000 -0.01078 -0.01193 1.88141 A35 1.80946 -0.03004 0.00000 -0.03908 -0.03835 1.77111 A36 1.86204 -0.00394 0.00000 -0.00803 -0.00912 1.85292 A37 1.95285 0.00181 0.00000 -0.01002 -0.01102 1.94183 A38 1.91601 0.01160 0.00000 0.01611 0.01566 1.93167 A39 2.26201 0.04705 0.00000 0.05814 0.05833 2.32034 A40 2.10496 -0.05868 0.00000 -0.07448 -0.07427 2.03069 A41 1.94362 0.00329 0.00000 0.00369 0.00351 1.94712 A42 2.11367 -0.00505 0.00000 -0.00367 -0.00367 2.11000 A43 1.91938 0.00702 0.00000 0.00347 0.00330 1.92267 A44 2.25013 -0.00198 0.00000 0.00018 0.00018 2.25032 A45 1.97502 0.00253 0.00000 0.00702 0.00664 1.98165 A46 1.96677 -0.00513 0.00000 -0.00914 -0.00863 1.95814 A47 1.87995 -0.00087 0.00000 -0.00493 -0.00522 1.87474 A48 1.81230 0.01105 0.00000 0.02187 0.02158 1.83387 A49 1.96300 0.00131 0.00000 0.00159 0.00202 1.96502 A50 1.86484 -0.00949 0.00000 -0.01747 -0.01773 1.84712 D1 1.03992 0.00471 0.00000 0.00773 0.00758 1.04750 D2 -1.18757 -0.00323 0.00000 -0.00525 -0.00510 -1.19267 D3 3.10000 -0.00187 0.00000 -0.00339 -0.00339 3.09661 D4 3.14025 0.00492 0.00000 0.00820 0.00805 -3.13488 D5 0.91276 -0.00303 0.00000 -0.00478 -0.00463 0.90814 D6 -1.08285 -0.00166 0.00000 -0.00292 -0.00292 -1.08577 D7 -1.05542 0.00486 0.00000 0.00807 0.00792 -1.04750 D8 3.00028 -0.00308 0.00000 -0.00491 -0.00476 2.99552 D9 1.00466 -0.00172 0.00000 -0.00305 -0.00305 1.00161 D10 -3.07660 -0.01471 0.00000 -0.03409 -0.03396 -3.11056 D11 0.08670 0.00304 0.00000 0.00430 0.00406 0.09076 D12 -0.81428 -0.01906 0.00000 -0.03380 -0.03346 -0.84774 D13 2.34902 -0.00132 0.00000 0.00459 0.00456 2.35358 D14 1.14554 -0.01506 0.00000 -0.03217 -0.03205 1.11350 D15 -1.97434 0.00268 0.00000 0.00622 0.00597 -1.96837 D16 2.89199 -0.00190 0.00000 -0.00488 -0.00499 2.88699 D17 0.84233 -0.01431 0.00000 -0.03157 -0.03144 0.81089 D18 -1.21018 0.00087 0.00000 -0.00166 -0.00172 -1.21190 D19 0.63705 -0.00769 0.00000 -0.01590 -0.01609 0.62097 D20 -1.41261 -0.02010 0.00000 -0.04259 -0.04253 -1.45514 D21 2.81807 -0.00492 0.00000 -0.01268 -0.01281 2.80526 D22 -1.36029 -0.00315 0.00000 -0.00659 -0.00667 -1.36696 D23 2.87324 -0.01557 0.00000 -0.03328 -0.03311 2.84012 D24 0.82073 -0.00038 0.00000 -0.00337 -0.00340 0.81733 D25 0.04603 0.01427 0.00000 0.03362 0.03311 0.07914 D26 -3.12621 0.02596 0.00000 0.05699 0.05631 -3.06989 D27 -3.11794 -0.00403 0.00000 -0.00598 -0.00614 -3.12408 D28 -0.00699 0.00766 0.00000 0.01740 0.01706 0.01008 D29 3.06699 0.06218 0.00000 0.12732 0.12633 -3.08986 D30 -1.14738 0.01707 0.00000 0.03930 0.03851 -1.10887 D31 0.83435 -0.00911 0.00000 -0.00883 -0.00880 0.82555 D32 -0.04466 0.05069 0.00000 0.10439 0.10363 0.05897 D33 2.02415 0.00559 0.00000 0.01636 0.01581 2.03996 D34 -2.27730 -0.02059 0.00000 -0.03176 -0.03150 -2.30880 D35 -1.13378 0.00775 0.00000 0.01839 0.02004 -1.11374 D36 2.99457 -0.01866 0.00000 -0.04056 -0.03986 2.95471 D37 0.92447 0.00137 0.00000 -0.00077 -0.00066 0.92380 D38 3.06272 0.02403 0.00000 0.05864 0.05808 3.12079 D39 0.90788 -0.00237 0.00000 -0.00030 -0.00182 0.90606 D40 -1.16222 0.01765 0.00000 0.03948 0.03737 -1.12485 D41 1.04720 0.02748 0.00000 0.07750 0.07891 1.12611 D42 -1.10764 0.00107 0.00000 0.01856 0.01902 -1.08863 D43 3.10544 0.02109 0.00000 0.05834 0.05821 -3.11953 D44 1.12582 -0.01631 0.00000 -0.02661 -0.02658 1.09924 D45 -0.92075 -0.00745 0.00000 -0.02606 -0.02540 -0.94615 D46 -3.10189 0.00598 0.00000 0.01627 0.01690 -3.08499 D47 -1.11391 -0.02338 0.00000 -0.06246 -0.06396 -1.17787 D48 3.12270 -0.01453 0.00000 -0.06191 -0.06278 3.05992 D49 0.94157 -0.00109 0.00000 -0.01959 -0.02048 0.92108 D50 -3.14129 -0.01419 0.00000 -0.03132 -0.03185 3.11004 D51 1.09532 -0.00534 0.00000 -0.03077 -0.03067 1.06465 D52 -1.08581 0.00810 0.00000 0.01156 0.01162 -1.07419 D53 -1.04720 -0.01641 0.00000 -0.03807 -0.03919 -1.08638 D54 1.08219 0.01412 0.00000 0.02345 0.02346 1.10565 D55 3.12942 -0.00944 0.00000 -0.01740 -0.01630 3.11312 D56 -2.31765 0.01602 0.00000 0.02972 0.03049 -2.28716 D57 0.84609 0.01836 0.00000 0.04345 0.04424 0.89033 D58 -0.17242 0.01174 0.00000 0.02413 0.02391 -0.14850 D59 2.99132 0.01409 0.00000 0.03787 0.03767 3.02898 D60 1.89164 -0.00208 0.00000 -0.00913 -0.00923 1.88241 D61 -1.22781 0.00026 0.00000 0.00460 0.00452 -1.22328 D62 0.19472 0.02380 0.00000 0.04589 0.04559 0.24031 D63 2.33288 0.02628 0.00000 0.05318 0.05345 2.38633 D64 -1.94066 0.02203 0.00000 0.04586 0.04590 -1.89476 D65 -1.93962 -0.01667 0.00000 -0.03438 -0.03461 -1.97424 D66 0.19854 -0.01420 0.00000 -0.02708 -0.02676 0.17179 D67 2.20819 -0.01844 0.00000 -0.03440 -0.03431 2.17388 D68 2.34346 0.00374 0.00000 0.00115 0.00078 2.34424 D69 -1.80156 0.00621 0.00000 0.00845 0.00863 -1.79293 D70 0.20809 0.00197 0.00000 0.00112 0.00108 0.20917 D71 0.06972 -0.00327 0.00000 -0.00829 -0.00864 0.06109 D72 -3.09169 -0.00391 0.00000 -0.01875 -0.01814 -3.10983 D73 -3.07185 0.00403 0.00000 0.01030 0.01052 -3.06132 D74 0.06858 -0.00397 0.00000 -0.00786 -0.00778 0.06080 D75 1.97137 0.01568 0.00000 0.03623 0.03628 2.00765 D76 -0.17224 0.00824 0.00000 0.01844 0.01882 -0.15342 D77 -2.25042 0.00568 0.00000 0.01392 0.01429 -2.23612 D78 -1.17151 0.00687 0.00000 0.01624 0.01609 -1.15542 D79 2.96807 -0.00057 0.00000 -0.00155 -0.00137 2.96669 D80 0.88989 -0.00313 0.00000 -0.00607 -0.00589 0.88400 Item Value Threshold Converged? Maximum Force 0.099516 0.000450 NO RMS Force 0.020061 0.000300 NO Maximum Displacement 0.950250 0.001800 NO RMS Displacement 0.157717 0.001200 NO Predicted change in Energy=-9.093392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009591 0.027814 0.015873 2 6 0 0.016668 -0.021474 1.548149 3 6 0 1.398747 -0.049148 2.152422 4 6 0 1.517275 -0.128977 3.481709 5 6 0 0.268103 -0.293001 4.323220 6 6 0 0.587729 -0.293733 5.849610 7 8 0 1.381697 -1.321411 6.400677 8 1 0 0.928364 -2.165820 6.276117 9 1 0 -0.371028 -0.220299 6.389196 10 1 0 1.171004 0.603239 6.069499 11 1 0 -0.373051 0.598846 4.204227 12 6 0 -0.601564 -1.450215 3.650154 13 6 0 0.003719 -2.882334 3.585906 14 8 0 -0.112037 -3.403682 2.313224 15 6 0 -0.656690 -2.489529 1.439552 16 8 0 -0.907734 -2.793754 0.308465 17 6 0 -0.878412 -1.162261 2.142049 18 1 0 -1.922083 -0.893381 1.950003 19 8 0 0.499711 -3.595268 4.408712 20 1 0 -1.537044 -1.539125 4.216419 21 1 0 2.486264 -0.086152 3.973665 22 1 0 2.263316 0.052892 1.499809 23 1 0 -0.460380 0.904102 1.908362 24 1 0 0.509221 -0.839897 -0.423117 25 1 0 -1.010653 0.053463 -0.379895 26 1 0 0.529458 0.930826 -0.322920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533085 0.000000 3 C 2.549612 1.508660 0.000000 4 C 3.782818 2.449905 1.336946 0.000000 5 C 4.327007 2.799637 2.459713 1.515083 0.000000 6 C 5.871126 4.347736 3.792990 2.549148 1.559496 7 O 6.668493 5.205782 4.434705 3.156050 2.571681 8 H 6.696778 5.270967 4.659015 3.507743 2.785175 9 H 6.389498 4.860615 4.594742 3.468070 2.163800 10 H 6.190830 4.708011 3.977558 2.711586 2.160548 11 H 4.244385 2.755255 2.787305 2.150602 1.104821 12 C 3.970652 2.615709 2.864862 2.502703 1.596396 13 C 4.605880 3.512427 3.468129 3.143674 2.705212 14 O 4.131317 3.470048 3.682557 3.839754 3.723027 15 C 2.967795 2.560566 3.269322 3.803779 3.741058 16 O 2.981332 3.174409 4.031488 4.801165 4.873871 17 C 2.593348 1.566934 2.534676 2.932863 2.612971 18 H 2.884583 2.163438 3.432436 3.841826 3.284742 19 O 5.715240 4.603059 4.298148 3.729604 3.311482 20 H 4.742569 3.440487 3.885741 3.443426 2.196084 21 H 4.670226 3.462111 2.121553 1.087563 2.255042 22 H 2.698513 2.248398 1.088024 2.125460 3.474503 23 H 2.137819 1.101826 2.103475 2.730164 2.792004 24 H 1.093282 2.190506 2.837242 4.095028 4.783822 25 H 1.094618 2.185946 3.496908 4.619057 4.886159 26 H 1.095661 2.161186 2.800595 4.071138 4.811723 6 7 8 9 10 6 C 0.000000 7 O 1.410738 0.000000 8 H 1.950038 0.966464 0.000000 9 H 1.102616 2.069934 2.342276 0.000000 10 H 1.092300 1.964268 2.787338 1.777156 0.000000 11 H 2.104063 3.404544 3.691854 2.333472 2.421438 12 C 2.754900 3.393419 3.122252 3.011344 3.634818 13 C 3.488019 3.501176 2.933530 3.883980 4.436215 14 O 4.761038 4.824352 4.280101 5.178277 5.640143 15 C 5.081211 5.489287 5.099955 5.452521 5.860212 16 O 6.260256 6.672656 6.275224 6.624652 7.003587 17 C 4.080431 4.823829 4.621914 4.379839 4.768853 18 H 4.676075 5.559377 5.334737 4.750290 5.364449 19 O 3.603341 3.149008 2.390454 4.008855 4.564681 20 H 2.955160 3.652045 3.273124 2.796400 3.918820 21 H 2.677069 2.938761 3.471794 3.743916 2.568597 22 H 4.674239 5.165701 5.433038 5.560621 4.730549 23 H 4.250503 5.341072 5.516368 4.620621 4.479620 24 H 6.296949 6.896175 6.842039 6.896837 6.683911 25 H 6.440660 7.320504 7.279252 6.804753 6.830561 26 H 6.293097 7.141823 7.300386 6.869386 6.432878 11 12 13 14 15 11 H 0.000000 12 C 2.134915 0.000000 13 C 3.555684 1.556105 0.000000 14 O 4.434439 2.417241 1.380190 0.000000 15 C 4.154749 2.443353 2.279752 1.376817 0.000000 16 O 5.193514 3.614654 3.402972 2.241474 1.197888 17 C 2.758526 1.560109 2.412785 2.374995 1.517993 18 H 3.115730 2.223589 3.215716 3.116056 2.099873 19 O 4.288836 2.527741 1.196366 2.191349 3.372807 20 H 2.434326 1.097125 2.139090 3.021485 3.064193 21 H 2.949248 3.391166 3.759257 4.529264 4.698521 22 H 3.816068 3.884694 4.251250 4.272218 3.872205 23 H 2.317715 2.931992 4.167330 4.340767 3.431480 24 H 4.925516 4.265896 4.527621 3.800857 2.747758 25 H 4.660274 4.320844 5.037403 4.473505 3.146822 26 H 4.628152 4.768006 5.485938 5.113583 4.026423 16 17 18 19 20 16 O 0.000000 17 C 2.454519 0.000000 18 H 2.708315 1.094727 0.000000 19 O 4.408554 3.599515 4.382982 0.000000 20 H 4.152377 2.208808 2.387862 2.900530 0.000000 21 H 5.681903 3.979179 4.917352 4.055804 4.284514 22 H 4.424732 3.429216 4.314588 4.988094 4.935304 23 H 4.053879 2.121136 2.317165 5.236206 3.529262 24 H 2.522009 2.934199 3.397911 5.562260 5.118732 25 H 2.931054 2.802798 2.675003 6.206866 4.892804 26 H 4.041864 3.526923 3.808407 6.547881 5.565670 21 22 23 24 25 21 H 0.000000 22 H 2.487770 0.000000 23 H 3.732130 2.882707 0.000000 24 H 4.879398 2.751648 3.068788 0.000000 25 H 5.585821 3.775204 2.502501 1.763513 0.000000 26 H 4.829490 2.664465 2.441130 1.773671 1.773402 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 2.866031 -1.640496 -0.144168 2 6 0 1.383611 -1.429340 0.184760 3 6 0 0.457888 -1.674746 -0.980945 4 6 0 -0.854279 -1.483266 -0.810716 5 6 0 -1.351916 -0.929501 0.508821 6 6 0 -2.908240 -0.842053 0.556122 7 8 0 -3.591174 0.014068 -0.333170 8 1 0 -3.319808 0.925048 -0.158451 9 1 0 -3.196429 -0.620599 1.597115 10 1 0 -3.306437 -1.825114 0.295068 11 1 0 -1.118766 -1.645376 1.317395 12 6 0 -0.432343 0.325346 0.866906 13 6 0 -0.454588 1.550879 -0.091758 14 8 0 0.829579 1.944208 -0.409768 15 6 0 1.768187 1.101830 0.142535 16 8 0 2.938896 1.334209 0.040665 17 6 0 1.082570 -0.047374 0.859168 18 1 0 1.514541 -0.072522 1.864751 19 8 0 -1.341115 2.205720 -0.557102 20 1 0 -0.744697 0.700456 1.849459 21 1 0 -1.572249 -1.707922 -1.596109 22 1 0 0.870766 -2.054523 -1.913199 23 1 0 1.110820 -2.166049 0.957330 24 1 0 3.206827 -0.973567 -0.940616 25 1 0 3.500474 -1.458939 0.729163 26 1 0 3.023943 -2.674203 -0.471255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1212485 0.5982348 0.4409258 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 942.2246220226 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= 1.16D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998926 -0.003919 0.000425 0.046160 Ang= -5.31 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) = -689.163725127 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 0.000638537 0.001119638 -0.000487074 2 6 -0.001240807 0.002006277 -0.002356630 3 6 0.000300169 0.001105715 0.001018224 4 6 -0.000051227 0.000378403 -0.001012910 5 6 0.010589419 -0.009412344 -0.003287079 6 6 -0.010077368 -0.007256749 0.001683382 7 8 0.002578632 -0.001238802 -0.007340139 8 1 -0.000854270 -0.006066953 -0.003776467 9 1 -0.000613888 0.001755402 0.000948452 10 1 -0.004032048 0.005543514 -0.003448135 11 1 0.001055079 -0.000671485 -0.001072199 12 6 0.006449922 -0.000607492 0.003366546 13 6 0.004926446 0.000964065 -0.002351734 14 8 -0.002679892 0.005324729 -0.003000435 15 6 -0.002593940 -0.001569512 -0.000926424 16 8 -0.000533727 0.000624755 -0.002179618 17 6 -0.001557493 0.002432036 0.002943651 18 1 -0.000428757 0.000782906 0.001617319 19 8 0.000812311 0.008210487 0.020685043 20 1 -0.001362847 -0.001393659 -0.001250195 21 1 -0.000731249 -0.002484926 0.000875291 22 1 -0.000006888 -0.000063908 0.000179096 23 1 -0.000827550 -0.000022019 -0.000810815 24 1 -0.000005872 0.000478763 -0.000043690 25 1 0.000199857 -0.000032114 -0.000068186 26 1 0.000047452 0.000093273 0.000094727 ------------------------------------------------------------------- Cartesian Forces: Max 0.020685043 RMS 0.003986920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025619627 RMS 0.005562680 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-9.09D-02 R= 1.48D-01 Trust test= 1.48D-01 RLast= 4.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00328 0.00358 0.00629 0.00742 Eigenvalues --- 0.00804 0.01224 0.01282 0.01323 0.01389 Eigenvalues --- 0.01754 0.02661 0.03178 0.03596 0.03912 Eigenvalues --- 0.04019 0.04367 0.04609 0.04803 0.05390 Eigenvalues --- 0.05529 0.05612 0.05858 0.06093 0.06336 Eigenvalues --- 0.06613 0.07764 0.09387 0.12380 0.14439 Eigenvalues --- 0.14465 0.15828 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.18296 0.19380 Eigenvalues --- 0.20566 0.23147 0.23908 0.24659 0.24994 Eigenvalues --- 0.25377 0.26662 0.28319 0.28801 0.29135 Eigenvalues --- 0.29192 0.29621 0.30551 0.33128 0.33472 Eigenvalues --- 0.33507 0.34094 0.34152 0.34265 0.34293 Eigenvalues --- 0.34439 0.34736 0.35038 0.35042 0.41677 Eigenvalues --- 0.43559 0.46440 0.53234 0.54159 0.80665 Eigenvalues --- 1.05558 1.06398 RFO step: Lambda=-7.76847748D-03 EMin= 3.01461690D-03 Quartic linear search produced a step of -0.49682. Iteration 1 RMS(Cart)= 0.10836303 RMS(Int)= 0.00453293 Iteration 2 RMS(Cart)= 0.00816789 RMS(Int)= 0.00066026 Iteration 3 RMS(Cart)= 0.00004172 RMS(Int)= 0.00065970 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00065970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 0.00055 0.00005 0.00082 0.00088 2.89799 R2 2.06600 -0.00037 -0.00003 -0.00046 -0.00049 2.06551 R3 2.06853 -0.00016 -0.00007 -0.00008 -0.00015 2.06838 R4 2.07050 0.00007 0.00012 -0.00016 -0.00004 2.07046 R5 2.85095 0.00273 0.00530 -0.01477 -0.00999 2.84096 R6 2.96108 0.00491 0.00610 -0.01230 -0.00685 2.95423 R7 2.08215 0.00007 0.00007 -0.00005 0.00002 2.08217 R8 2.52646 -0.00097 0.00066 -0.00041 0.00055 2.52701 R9 2.05607 -0.00012 0.00000 -0.00017 -0.00017 2.05590 R10 2.86309 -0.00362 -0.00416 0.01425 0.01089 2.87398 R11 2.05520 -0.00035 0.00046 -0.00152 -0.00106 2.05414 R12 2.94702 -0.01434 -0.02247 0.02372 0.00125 2.94827 R13 2.08781 -0.00104 0.00022 -0.00204 -0.00182 2.08599 R14 3.01675 -0.02215 -0.03948 0.04754 0.00843 3.02518 R15 2.66591 0.00195 0.01162 -0.02403 -0.01241 2.65349 R16 2.08364 0.00111 -0.00098 0.00380 0.00282 2.08646 R17 2.06415 0.00171 -0.00157 0.00590 0.00433 2.06848 R18 1.82635 0.00619 0.00332 -0.00194 0.00138 1.82773 R19 2.94061 -0.01654 -0.02596 0.02600 0.00015 2.94076 R20 2.94818 -0.00393 -0.01273 0.02014 0.00706 2.95524 R21 2.07327 0.00063 -0.00077 0.00262 0.00184 2.07511 R22 2.60818 0.00684 0.00746 -0.01345 -0.00581 2.60237 R23 2.26080 0.00967 0.00173 0.00037 0.00210 2.26291 R24 2.60181 0.00777 0.00861 -0.01244 -0.00382 2.59799 R25 2.26368 0.00201 0.00063 -0.00058 0.00005 2.26373 R26 2.86859 0.00127 0.00515 -0.00369 0.00128 2.86987 R27 2.06873 0.00032 0.00006 0.00034 0.00039 2.06913 A1 1.95379 0.00031 -0.00010 0.00118 0.00108 1.95487 A2 1.94596 0.00021 -0.00023 0.00119 0.00096 1.94692 A3 1.91066 -0.00030 0.00032 -0.00169 -0.00137 1.90929 A4 1.87483 -0.00014 -0.00000 -0.00004 -0.00005 1.87478 A5 1.88928 -0.00010 0.00001 -0.00059 -0.00057 1.88871 A6 1.88718 0.00001 0.00000 -0.00010 -0.00009 1.88708 A7 1.98793 -0.00200 -0.00399 0.00771 0.00429 1.99222 A8 1.98187 0.00599 0.00586 -0.00786 -0.00181 1.98006 A9 1.87313 -0.00162 -0.00100 -0.00035 -0.00152 1.87161 A10 1.93707 -0.00394 -0.00563 0.00680 0.00039 1.93746 A11 1.85574 0.00304 0.00682 -0.01083 -0.00409 1.85165 A12 1.81352 -0.00147 -0.00139 0.00340 0.00221 1.81573 A13 2.07208 0.00073 0.00628 -0.00262 0.00325 2.07533 A14 2.07829 -0.00015 -0.00256 0.00185 -0.00075 2.07753 A15 2.13120 -0.00041 -0.00301 0.00206 -0.00101 2.13019 A16 2.07786 -0.00357 -0.00716 0.04120 0.03506 2.11292 A17 2.12515 0.00315 0.00196 -0.01348 -0.01211 2.11304 A18 2.08016 0.00041 0.00501 -0.02782 -0.02339 2.05676 A19 1.95487 0.00770 0.02154 -0.07190 -0.05223 1.90264 A20 1.90843 -0.00387 -0.00943 0.06848 0.06079 1.96923 A21 1.86864 0.00673 0.00866 -0.01959 -0.01396 1.85468 A22 1.79747 0.00575 0.02991 0.01210 0.04329 1.84076 A23 2.12231 -0.01914 -0.06783 0.02238 -0.04924 2.07307 A24 1.79631 0.00279 0.02045 0.00941 0.02935 1.82565 A25 2.09211 -0.02429 -0.06784 0.07817 0.01047 2.10258 A26 1.87626 0.00674 0.01072 -0.02044 -0.00857 1.86769 A27 1.88188 0.00043 0.02424 -0.04121 -0.01772 1.86416 A28 1.92488 0.00916 0.00887 -0.01987 -0.00975 1.91513 A29 1.79162 0.01175 0.02825 -0.01362 0.01372 1.80534 A30 1.88716 -0.00272 0.00008 0.01302 0.01382 1.90098 A31 1.89878 0.00091 -0.00840 0.01811 0.00971 1.90849 A32 2.06308 -0.01276 -0.04967 -0.00194 -0.05184 2.01124 A33 1.95028 0.00050 0.01454 0.02098 0.03547 1.98575 A34 1.88141 0.00430 0.00593 0.00288 0.00817 1.88958 A35 1.77111 0.01137 0.01905 -0.01091 0.00859 1.77970 A36 1.85292 -0.00079 0.00453 -0.01937 -0.01463 1.83828 A37 1.94183 -0.00273 0.00547 0.00682 0.01203 1.95386 A38 1.93167 -0.00605 -0.00778 0.00334 -0.00531 1.92636 A39 2.32034 -0.01964 -0.02898 0.02365 -0.00688 2.31346 A40 2.03069 0.02562 0.03690 -0.02435 0.01098 2.04167 A41 1.94712 0.00186 -0.00174 0.00550 0.00430 1.95143 A42 2.11000 0.00315 0.00183 -0.00322 -0.00136 2.10864 A43 1.92267 -0.00372 -0.00164 0.00728 0.00567 1.92834 A44 2.25032 0.00059 -0.00009 -0.00420 -0.00426 2.24606 A45 1.98165 0.00086 -0.00330 0.00680 0.00324 1.98490 A46 1.95814 0.00234 0.00429 0.01251 0.01711 1.97525 A47 1.87474 -0.00058 0.00259 -0.00819 -0.00552 1.86922 A48 1.83387 -0.00405 -0.01072 0.00043 -0.01049 1.82339 A49 1.96502 -0.00086 -0.00101 -0.00262 -0.00349 1.96153 A50 1.84712 0.00247 0.00881 -0.00945 -0.00060 1.84652 D1 1.04750 -0.00132 -0.00377 0.00282 -0.00112 1.04638 D2 -1.19267 0.00064 0.00253 -0.00666 -0.00391 -1.19658 D3 3.09661 0.00021 0.00169 -0.00634 -0.00470 3.09191 D4 -3.13488 -0.00115 -0.00400 0.00441 0.00024 -3.13464 D5 0.90814 0.00082 0.00230 -0.00507 -0.00256 0.90558 D6 -1.08577 0.00039 0.00145 -0.00475 -0.00334 -1.08911 D7 -1.04750 -0.00120 -0.00394 0.00394 -0.00017 -1.04767 D8 2.99552 0.00077 0.00236 -0.00555 -0.00297 2.99256 D9 1.00161 0.00033 0.00152 -0.00523 -0.00375 0.99786 D10 -3.11056 0.00168 0.01687 0.01179 0.02847 -3.08209 D11 0.09076 -0.00131 -0.00202 -0.01215 -0.01424 0.07652 D12 -0.84774 0.00478 0.01662 0.01357 0.03001 -0.81773 D13 2.35358 0.00179 -0.00226 -0.01037 -0.01270 2.34088 D14 1.11350 0.00282 0.01592 0.01497 0.03060 1.14410 D15 -1.96837 -0.00018 -0.00297 -0.00897 -0.01211 -1.98048 D16 2.88699 0.00035 0.00248 0.03002 0.03233 2.91932 D17 0.81089 0.00331 0.01562 0.01559 0.03118 0.84207 D18 -1.21190 -0.00060 0.00085 0.02515 0.02591 -1.18599 D19 0.62097 0.00146 0.00799 0.02005 0.02758 0.64854 D20 -1.45514 0.00443 0.02113 0.00563 0.02643 -1.42871 D21 2.80526 0.00051 0.00637 0.01518 0.02116 2.82642 D22 -1.36696 0.00046 0.00331 0.02780 0.03097 -1.33599 D23 2.84012 0.00342 0.01645 0.01337 0.02982 2.86994 D24 0.81733 -0.00050 0.00169 0.02293 0.02455 0.84188 D25 0.07914 -0.00190 -0.01645 -0.01564 -0.03219 0.04695 D26 -3.06989 -0.00390 -0.02798 -0.03047 -0.05842 -3.12831 D27 -3.12408 0.00120 0.00305 0.00905 0.01188 -3.11220 D28 0.01008 -0.00080 -0.00848 -0.00579 -0.01435 -0.00427 D29 -3.08986 -0.00972 -0.06276 -0.08356 -0.14539 3.04793 D30 -1.10887 -0.00073 -0.01913 -0.06840 -0.08758 -1.19645 D31 0.82555 0.00403 0.00437 -0.03553 -0.03122 0.79433 D32 0.05897 -0.00778 -0.05149 -0.06917 -0.12002 -0.06105 D33 2.03996 0.00121 -0.00786 -0.05400 -0.06221 1.97776 D34 -2.30880 0.00597 0.01565 -0.02113 -0.00585 -2.31464 D35 -1.11374 0.00184 -0.00996 -0.00064 -0.01269 -1.12643 D36 2.95471 0.00247 0.01980 -0.01747 0.00073 2.95544 D37 0.92380 0.00196 0.00033 -0.00108 -0.00212 0.92168 D38 3.12079 -0.00053 -0.02885 -0.05440 -0.08302 3.03778 D39 0.90606 0.00010 0.00091 -0.07123 -0.06960 0.83646 D40 -1.12485 -0.00041 -0.01857 -0.05484 -0.07245 -1.19730 D41 1.12611 0.00155 -0.03921 -0.08782 -0.12638 0.99973 D42 -1.08863 0.00218 -0.00945 -0.10465 -0.11296 -1.20158 D43 -3.11953 0.00167 -0.02892 -0.08826 -0.11581 3.04784 D44 1.09924 0.00634 0.01320 0.07644 0.08921 1.18846 D45 -0.94615 -0.00014 0.01262 0.07557 0.08788 -0.85827 D46 -3.08499 0.00003 -0.00840 0.05176 0.04272 -3.04227 D47 -1.17787 0.00538 0.03178 0.18425 0.21623 -0.96164 D48 3.05992 -0.00110 0.03119 0.18338 0.21489 -3.00837 D49 0.92108 -0.00093 0.01018 0.15958 0.16973 1.09081 D50 3.11004 0.00594 0.01583 0.14949 0.16549 -3.00765 D51 1.06465 -0.00054 0.01524 0.14862 0.16416 1.22881 D52 -1.07419 -0.00037 -0.00577 0.12481 0.11900 -0.95519 D53 -1.08638 0.00146 0.01947 0.05272 0.07279 -1.01359 D54 1.10565 -0.00096 -0.01166 0.07163 0.05998 1.16563 D55 3.11312 0.00580 0.00810 0.07121 0.07870 -3.09136 D56 -2.28716 -0.00429 -0.01515 0.01619 0.00082 -2.28634 D57 0.89033 -0.00205 -0.02198 -0.07936 -0.10133 0.78900 D58 -0.14850 -0.00237 -0.01188 0.03347 0.02194 -0.12657 D59 3.02898 -0.00013 -0.01871 -0.06207 -0.08022 2.94877 D60 1.88241 -0.00086 0.00458 0.02921 0.03336 1.91577 D61 -1.22328 0.00139 -0.00225 -0.06633 -0.06879 -1.29208 D62 0.24031 -0.00490 -0.02265 -0.04532 -0.06820 0.17211 D63 2.38633 -0.00427 -0.02655 -0.02532 -0.05221 2.33412 D64 -1.89476 -0.00411 -0.02280 -0.03757 -0.06062 -1.95538 D65 -1.97424 0.00286 0.01720 -0.04748 -0.03050 -2.00474 D66 0.17179 0.00349 0.01329 -0.02748 -0.01451 0.15727 D67 2.17388 0.00365 0.01705 -0.03973 -0.02292 2.15096 D68 2.34424 -0.00094 -0.00039 -0.02251 -0.02284 2.32139 D69 -1.79293 -0.00032 -0.00429 -0.00251 -0.00685 -1.79978 D70 0.20917 -0.00016 -0.00054 -0.01476 -0.01526 0.19391 D71 0.06109 0.00028 0.00429 -0.02658 -0.02228 0.03881 D72 -3.10983 -0.00246 0.00901 0.05245 0.06180 -3.04802 D73 -3.06132 -0.00002 -0.00523 0.01516 0.00978 -3.05154 D74 0.06080 0.00134 0.00386 0.00855 0.01241 0.07322 D75 2.00765 -0.00212 -0.01802 0.02887 0.01049 2.01814 D76 -0.15342 -0.00186 -0.00935 0.01272 0.00335 -0.15007 D77 -2.23612 -0.00011 -0.00710 0.01992 0.01253 -2.22359 D78 -1.15542 -0.00060 -0.00799 0.02162 0.01344 -1.14198 D79 2.96669 -0.00033 0.00068 0.00546 0.00630 2.97300 D80 0.88400 0.00142 0.00293 0.01267 0.01548 0.89948 Item Value Threshold Converged? Maximum Force 0.025620 0.000450 NO RMS Force 0.005563 0.000300 NO Maximum Displacement 0.511050 0.001800 NO RMS Displacement 0.111266 0.001200 NO Predicted change in Energy=-1.124925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028523 -0.004723 -0.019536 2 6 0 0.002168 -0.005964 1.513785 3 6 0 1.362940 0.021905 2.152257 4 6 0 1.453328 -0.046455 3.484683 5 6 0 0.212178 -0.211849 4.347910 6 6 0 0.647907 -0.395700 5.834659 7 8 0 1.388395 -1.522942 6.225420 8 1 0 0.892737 -2.323879 6.005681 9 1 0 -0.264934 -0.317476 6.450817 10 1 0 1.311558 0.440706 6.075746 11 1 0 -0.437260 0.680713 4.339690 12 6 0 -0.666513 -1.356702 3.655120 13 6 0 -0.052050 -2.785603 3.703962 14 8 0 -0.082079 -3.363336 2.454254 15 6 0 -0.596042 -2.508149 1.508441 16 8 0 -0.781265 -2.876751 0.383796 17 6 0 -0.878037 -1.146923 2.119914 18 1 0 -1.919103 -0.917709 1.869867 19 8 0 0.469973 -3.413102 4.580143 20 1 0 -1.620150 -1.432272 4.194278 21 1 0 2.418561 -0.016800 3.983706 22 1 0 2.242055 0.113112 1.517875 23 1 0 -0.503668 0.919609 1.832361 24 1 0 0.560938 -0.870921 -0.420699 25 1 0 -0.982348 -0.018374 -0.439023 26 1 0 0.532381 0.901309 -0.374017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533548 0.000000 3 C 2.549130 1.503371 0.000000 4 C 3.783036 2.447845 1.337236 0.000000 5 C 4.376210 2.849343 2.489937 1.520846 0.000000 6 C 5.899839 4.386208 3.774354 2.508598 1.560155 7 O 6.569149 5.140268 4.356358 3.113820 2.574392 8 H 6.513724 5.132541 4.535711 3.443306 2.769844 9 H 6.484551 4.954056 4.608989 3.438580 2.158938 10 H 6.244762 4.767128 3.946112 2.640272 2.149391 11 H 4.437300 2.941150 2.908542 2.198667 1.103859 12 C 3.976684 2.618576 2.877123 2.497905 1.600857 13 C 4.648034 3.539238 3.506007 3.133238 2.666213 14 O 4.172787 3.487625 3.693121 3.797494 3.688413 15 C 2.998656 2.572705 3.263937 3.763694 3.740160 16 O 3.011142 3.183089 4.015878 4.755994 4.878814 17 C 2.589154 1.563310 2.527684 2.917000 2.650830 18 H 2.862977 2.156236 3.425555 3.839272 3.343844 19 O 5.741861 4.607600 4.300150 3.674416 3.220001 20 H 4.744707 3.442573 3.896577 3.445328 2.206912 21 H 4.662443 3.455370 2.114246 1.087004 2.244731 22 H 2.697636 2.243054 1.087935 2.125061 3.497871 23 H 2.137087 1.101838 2.095814 2.737386 2.849670 24 H 1.093022 2.191485 2.839093 4.090002 4.826556 25 H 1.094540 2.186981 3.495245 4.618309 4.937515 26 H 1.095638 2.160571 2.800936 4.078721 4.861918 6 7 8 9 10 6 C 0.000000 7 O 1.404169 0.000000 8 H 1.951169 0.967193 0.000000 9 H 1.104106 2.058507 2.358813 0.000000 10 H 1.094591 1.970842 2.797007 1.789091 0.000000 11 H 2.138033 3.427111 3.684018 2.341567 2.475855 12 C 2.720591 3.294955 2.981917 3.009515 3.605950 13 C 3.277414 3.166535 2.530558 3.698944 4.230113 14 O 4.557069 4.446463 3.826666 5.028242 5.433982 15 C 4.972526 5.211383 4.740843 5.416250 5.761507 16 O 6.157114 6.376895 5.891820 6.604940 6.912577 17 C 4.085606 4.704603 4.429453 4.452034 4.792025 18 H 4.752011 5.502426 5.195066 4.907306 5.474658 19 O 3.272641 2.668921 1.843175 3.690855 4.218640 20 H 2.984865 3.631130 3.223468 2.858558 3.955108 21 H 2.589365 2.890500 3.426243 3.657622 2.410685 22 H 4.629776 5.056322 5.282045 5.550165 4.663404 23 H 4.367443 5.370748 5.466879 4.787224 4.640120 24 H 6.273986 6.729095 6.596935 6.943062 6.669903 25 H 6.493011 7.231802 7.096866 6.933545 6.922065 26 H 6.343755 7.082536 7.157670 6.978504 6.512965 11 12 13 14 15 11 H 0.000000 12 C 2.161540 0.000000 13 C 3.545121 1.556184 0.000000 14 O 4.476087 2.410440 1.377115 0.000000 15 C 4.267320 2.437012 2.278864 1.374797 0.000000 16 O 5.331321 3.609055 3.400524 2.238844 1.197915 17 C 2.908943 1.563844 2.424198 2.378617 1.518669 18 H 3.294061 2.224595 3.215403 3.114041 2.100147 19 O 4.200025 2.525084 1.197479 2.196962 3.375008 20 H 2.425918 1.098101 2.128580 3.020323 3.069206 21 H 2.961244 3.379496 3.721350 4.448789 4.628346 22 H 3.932372 3.897171 4.294699 4.285335 3.863405 23 H 2.519560 2.920713 4.175577 4.348346 3.444268 24 H 5.105417 4.284265 4.588528 3.858881 2.782212 25 H 4.860241 4.318898 5.068267 4.513348 3.184467 26 H 4.817458 4.771782 5.528543 5.154016 4.054799 16 17 18 19 20 16 O 0.000000 17 C 2.452707 0.000000 18 H 2.709414 1.094934 0.000000 19 O 4.411643 3.606303 4.390929 0.000000 20 H 4.160531 2.221518 2.399381 2.905373 0.000000 21 H 5.601567 3.952019 4.908694 3.960757 4.284751 22 H 4.400668 3.418350 4.301364 4.995192 4.946512 23 H 4.072806 2.119763 2.319612 5.222133 3.515186 24 H 2.544027 2.932838 3.376313 5.610649 5.135200 25 H 2.981238 2.798689 2.649016 6.231006 4.886039 26 H 4.071079 3.521963 3.788617 6.569759 5.563120 21 22 23 24 25 21 H 0.000000 22 H 2.475551 0.000000 23 H 3.747609 2.878947 0.000000 24 H 4.855828 2.748189 3.068496 0.000000 25 H 5.579133 3.774059 2.503624 1.763209 0.000000 26 H 4.836357 2.668987 2.437588 1.773075 1.773260 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 2.995887 -1.459654 -0.164737 2 6 0 1.510342 -1.359756 0.202612 3 6 0 0.574207 -1.704991 -0.921927 4 6 0 -0.743106 -1.583067 -0.726931 5 6 0 -1.295900 -1.046816 0.584490 6 6 0 -2.843598 -0.894915 0.459427 7 8 0 -3.398057 0.020169 -0.449906 8 1 0 -3.071551 0.908365 -0.249995 9 1 0 -3.231441 -0.694146 1.473487 10 1 0 -3.229680 -1.860022 0.116441 11 1 0 -1.135263 -1.736818 1.431010 12 6 0 -0.421381 0.244697 0.944984 13 6 0 -0.614798 1.462894 -0.003855 14 8 0 0.606430 1.952415 -0.410570 15 6 0 1.647713 1.206777 0.089250 16 8 0 2.783743 1.543022 -0.087878 17 6 0 1.121608 0.006166 0.856128 18 1 0 1.606498 0.043249 1.837141 19 8 0 -1.589630 1.982944 -0.465598 20 1 0 -0.725261 0.599681 1.938699 21 1 0 -1.451990 -1.834711 -1.511619 22 1 0 0.988018 -2.061207 -1.862923 23 1 0 1.319899 -2.099624 0.996573 24 1 0 3.260669 -0.788885 -0.986112 25 1 0 3.638006 -1.206702 0.684802 26 1 0 3.226362 -2.485602 -0.472528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1438196 0.6164618 0.4529950 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 949.2600904524 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= 1.18D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999553 0.002931 -0.001036 -0.029749 Ang= 3.43 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) = -689.165058895 A.U. after 13 cycles NFock= 13 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 0.000932834 0.001018072 -0.000238690 2 6 -0.003516680 0.004308196 -0.003208724 3 6 0.000863467 -0.002270326 0.003407819 4 6 -0.001086886 0.004012227 -0.002103374 5 6 0.014970404 -0.021849719 -0.008758843 6 6 -0.015153108 -0.001625110 0.007227198 7 8 0.007388752 0.005129053 -0.004611167 8 1 -0.001313773 -0.004685223 -0.003196646 9 1 0.000248001 0.003636788 0.001580553 10 1 -0.005309455 0.004979935 -0.000496001 11 1 0.003937167 -0.000208110 -0.002210363 12 6 0.006498997 -0.003368600 0.007475546 13 6 0.010251207 0.008939754 -0.011920598 14 8 -0.003143696 -0.000239906 0.001339577 15 6 -0.003024025 0.001668057 -0.005012282 16 8 -0.000012852 0.000216621 -0.001826400 17 6 -0.002939292 0.001604389 0.007784094 18 1 -0.000622503 0.000257288 0.001774307 19 8 -0.005952986 -0.001252993 0.015011799 20 1 -0.001494725 0.000911994 -0.002231559 21 1 -0.000177915 -0.000865952 0.000813824 22 1 0.000278875 0.000006066 0.000450007 23 1 -0.001759150 -0.000461104 -0.001069716 24 1 0.000111999 0.000050444 0.000043768 25 1 0.000022985 0.000027734 0.000023061 26 1 0.000002358 0.000060427 -0.000047192 ------------------------------------------------------------------- Cartesian Forces: Max 0.021849719 RMS 0.005324598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012608303 RMS 0.003029424 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-03 DEPred=-1.12D-02 R= 1.19D-01 Trust test= 1.19D-01 RLast= 6.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00328 0.00343 0.00647 0.00726 Eigenvalues --- 0.00813 0.01195 0.01255 0.01342 0.01362 Eigenvalues --- 0.01757 0.02767 0.03431 0.03736 0.03916 Eigenvalues --- 0.03947 0.04384 0.04635 0.04784 0.05379 Eigenvalues --- 0.05495 0.05618 0.05921 0.06143 0.06360 Eigenvalues --- 0.06602 0.07583 0.09364 0.12353 0.14238 Eigenvalues --- 0.14468 0.15347 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16024 0.17855 0.19163 Eigenvalues --- 0.20557 0.23169 0.23808 0.24655 0.24995 Eigenvalues --- 0.25381 0.26569 0.27784 0.28757 0.29135 Eigenvalues --- 0.29254 0.29609 0.30490 0.32439 0.33326 Eigenvalues --- 0.33473 0.33526 0.34095 0.34152 0.34265 Eigenvalues --- 0.34293 0.34441 0.34745 0.35042 0.35043 Eigenvalues --- 0.42040 0.44346 0.46479 0.53356 0.54239 Eigenvalues --- 1.05547 1.05625 RFO step: Lambda=-1.37443928D-02 EMin= 3.05228650D-03 Quartic linear search produced a step of -0.35299. Iteration 1 RMS(Cart)= 0.07723235 RMS(Int)= 0.00641217 Iteration 2 RMS(Cart)= 0.01063273 RMS(Int)= 0.00130223 Iteration 3 RMS(Cart)= 0.00014558 RMS(Int)= 0.00129915 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00129915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89799 0.00024 -0.00031 0.00132 0.00101 2.89899 R2 2.06551 -0.00000 0.00017 -0.00048 -0.00030 2.06521 R3 2.06838 -0.00003 0.00005 -0.00026 -0.00021 2.06817 R4 2.07046 0.00007 0.00002 0.00020 0.00022 2.07067 R5 2.84096 0.00294 0.00353 0.01122 0.01477 2.85573 R6 2.95423 0.00187 0.00242 0.01490 0.01709 2.97132 R7 2.08217 0.00011 -0.00001 0.00029 0.00028 2.08245 R8 2.52701 -0.00232 -0.00019 -0.00180 -0.00232 2.52469 R9 2.05590 -0.00004 0.00006 -0.00021 -0.00015 2.05575 R10 2.87398 -0.00252 -0.00384 -0.00948 -0.01363 2.86035 R11 2.05414 0.00019 0.00037 -0.00014 0.00023 2.05437 R12 2.94827 -0.00434 -0.00044 -0.03007 -0.03051 2.91775 R13 2.08599 -0.00247 0.00064 -0.00570 -0.00506 2.08094 R14 3.02518 -0.01069 -0.00298 -0.06178 -0.06423 2.96095 R15 2.65349 0.00067 0.00438 0.00310 0.00748 2.66098 R16 2.08646 0.00093 -0.00099 0.00311 0.00211 2.08857 R17 2.06848 0.00048 -0.00153 0.00301 0.00148 2.06996 R18 1.82773 0.00528 -0.00049 0.01111 0.01062 1.83835 R19 2.94076 -0.00913 -0.00005 -0.04732 -0.04626 2.89450 R20 2.95524 -0.00361 -0.00249 -0.01948 -0.02132 2.93392 R21 2.07511 0.00014 -0.00065 0.00107 0.00042 2.07553 R22 2.60237 0.00300 0.00205 0.01050 0.01306 2.61543 R23 2.26291 0.00905 -0.00074 0.00934 0.00860 2.27150 R24 2.59799 0.00577 0.00135 0.01803 0.01851 2.61650 R25 2.26373 0.00165 -0.00002 0.00183 0.00181 2.26555 R26 2.86987 0.00062 -0.00045 0.00686 0.00520 2.87507 R27 2.06913 0.00024 -0.00014 0.00082 0.00068 2.06981 A1 1.95487 -0.00006 -0.00038 0.00074 0.00036 1.95523 A2 1.94692 0.00000 -0.00034 0.00086 0.00052 1.94744 A3 1.90929 0.00003 0.00048 -0.00110 -0.00062 1.90867 A4 1.87478 0.00007 0.00002 0.00053 0.00055 1.87533 A5 1.88871 -0.00002 0.00020 -0.00083 -0.00063 1.88808 A6 1.88708 -0.00002 0.00003 -0.00025 -0.00022 1.88686 A7 1.99222 -0.00057 -0.00151 -0.00415 -0.00592 1.98630 A8 1.98006 0.00298 0.00064 0.01800 0.01844 1.99850 A9 1.87161 -0.00092 0.00054 -0.00817 -0.00748 1.86413 A10 1.93746 -0.00202 -0.00014 -0.01022 -0.00983 1.92763 A11 1.85165 0.00129 0.00144 0.01160 0.01297 1.86462 A12 1.81573 -0.00086 -0.00078 -0.00768 -0.00850 1.80723 A13 2.07533 -0.00041 -0.00115 0.00355 0.00245 2.07778 A14 2.07753 0.00072 0.00027 0.00051 0.00088 2.07841 A15 2.13019 -0.00033 0.00036 -0.00387 -0.00339 2.12680 A16 2.11292 -0.00202 -0.01238 -0.01063 -0.02327 2.08964 A17 2.11304 0.00198 0.00428 0.01211 0.01658 2.12962 A18 2.05676 0.00004 0.00826 -0.00207 0.00631 2.06308 A19 1.90264 0.00238 0.01844 0.04012 0.05961 1.96225 A20 1.96923 -0.00240 -0.02146 -0.01017 -0.03149 1.93773 A21 1.85468 0.00403 0.00493 0.02621 0.03304 1.88772 A22 1.84076 -0.00111 -0.01528 -0.00138 -0.01759 1.82317 A23 2.07307 -0.00211 0.01738 -0.03892 -0.02376 2.04931 A24 1.82565 -0.00132 -0.01036 -0.02020 -0.03096 1.79470 A25 2.10258 -0.01261 -0.00370 -0.07252 -0.07632 2.02626 A26 1.86769 0.00424 0.00303 0.03402 0.03819 1.90588 A27 1.86416 -0.00103 0.00626 -0.03056 -0.02504 1.83912 A28 1.91513 0.00738 0.00344 0.06273 0.06691 1.98204 A29 1.80534 0.00527 -0.00484 0.02862 0.02145 1.82679 A30 1.90098 -0.00336 -0.00488 -0.02626 -0.03124 1.86974 A31 1.90849 0.00083 -0.00343 0.00630 0.00287 1.91136 A32 2.01124 -0.00203 0.01830 -0.02375 -0.00609 2.00516 A33 1.98575 -0.00084 -0.01252 0.00483 -0.00862 1.97713 A34 1.88958 0.00199 -0.00289 0.01329 0.01029 1.89987 A35 1.77970 0.00531 -0.00303 0.03981 0.03756 1.81726 A36 1.83828 -0.00059 0.00517 -0.00275 0.00285 1.84113 A37 1.95386 -0.00403 -0.00425 -0.03366 -0.03686 1.91700 A38 1.92636 -0.00189 0.00187 -0.02130 -0.02163 1.90473 A39 2.31346 -0.00959 0.00243 -0.04834 -0.05108 2.26238 A40 2.04167 0.01176 -0.00387 0.07792 0.06716 2.10882 A41 1.95143 0.00014 -0.00152 0.00733 0.00722 1.95864 A42 2.10864 0.00209 0.00048 0.00693 0.00760 2.11625 A43 1.92834 -0.00278 -0.00200 -0.00648 -0.00914 1.91920 A44 2.24606 0.00067 0.00150 -0.00083 0.00084 2.24690 A45 1.98490 0.00062 -0.00115 0.00496 0.00421 1.98911 A46 1.97525 0.00130 -0.00604 0.02337 0.01649 1.99174 A47 1.86922 -0.00078 0.00195 -0.00440 -0.00257 1.86665 A48 1.82339 -0.00077 0.00370 -0.01741 -0.01353 1.80985 A49 1.96153 -0.00037 0.00123 -0.01292 -0.01164 1.94989 A50 1.84652 -0.00000 0.00021 0.00684 0.00720 1.85371 D1 1.04638 -0.00050 0.00039 -0.00692 -0.00639 1.03999 D2 -1.19658 0.00016 0.00138 -0.00509 -0.00386 -1.20044 D3 3.09191 0.00017 0.00166 -0.00037 0.00130 3.09322 D4 -3.13464 -0.00045 -0.00008 -0.00512 -0.00507 -3.13971 D5 0.90558 0.00021 0.00090 -0.00329 -0.00254 0.90304 D6 -1.08911 0.00022 0.00118 0.00143 0.00263 -1.08648 D7 -1.04767 -0.00046 0.00006 -0.00561 -0.00542 -1.05308 D8 2.99256 0.00020 0.00105 -0.00378 -0.00289 2.98967 D9 0.99786 0.00021 0.00132 0.00094 0.00228 1.00014 D10 -3.08209 -0.00144 -0.01005 0.00519 -0.00506 -3.08715 D11 0.07652 -0.00028 0.00503 -0.00695 -0.00168 0.07483 D12 -0.81773 0.00042 -0.01059 0.01755 0.00673 -0.81100 D13 2.34088 0.00158 0.00448 0.00542 0.01010 2.35099 D14 1.14410 -0.00084 -0.01080 0.00995 -0.00101 1.14309 D15 -1.98048 0.00031 0.00427 -0.00219 0.00237 -1.97811 D16 2.91932 -0.00012 -0.01141 0.00507 -0.00643 2.91289 D17 0.84207 -0.00052 -0.01101 0.00704 -0.00399 0.83808 D18 -1.18599 -0.00075 -0.00915 -0.01147 -0.02045 -1.20644 D19 0.64854 -0.00012 -0.00973 0.00435 -0.00534 0.64320 D20 -1.42871 -0.00052 -0.00933 0.00632 -0.00290 -1.43160 D21 2.82642 -0.00075 -0.00747 -0.01220 -0.01936 2.80706 D22 -1.33599 -0.00027 -0.01093 -0.00051 -0.01159 -1.34758 D23 2.86994 -0.00067 -0.01053 0.00146 -0.00915 2.86080 D24 0.84188 -0.00090 -0.00867 -0.01706 -0.02561 0.81627 D25 0.04695 0.00191 0.01136 -0.00152 0.01052 0.05747 D26 -3.12831 0.00198 0.02062 -0.02249 -0.00096 -3.12927 D27 -3.11220 0.00072 -0.00419 0.01105 0.00709 -3.10511 D28 -0.00427 0.00080 0.00506 -0.00992 -0.00439 -0.00866 D29 3.04793 0.00254 0.05132 -0.00746 0.04547 3.09341 D30 -1.19645 0.00127 0.03091 0.01065 0.04205 -1.15441 D31 0.79433 0.00086 0.01102 -0.00320 0.00795 0.80229 D32 -0.06105 0.00244 0.04237 0.01258 0.05630 -0.00475 D33 1.97776 0.00116 0.02196 0.03069 0.05287 2.03062 D34 -2.31464 0.00075 0.00206 0.01684 0.01878 -2.29587 D35 -1.12643 0.00212 0.00448 0.16119 0.16521 -0.96122 D36 2.95544 -0.00216 -0.00026 0.09873 0.09875 3.05419 D37 0.92168 0.00015 0.00075 0.12744 0.12917 1.05085 D38 3.03778 0.00433 0.02930 0.15258 0.18140 -3.06401 D39 0.83646 0.00004 0.02457 0.09012 0.11493 0.95139 D40 -1.19730 0.00236 0.02557 0.11882 0.14536 -1.05194 D41 0.99973 0.00809 0.04461 0.20239 0.24576 1.24549 D42 -1.20158 0.00381 0.03987 0.13992 0.17929 -1.02229 D43 3.04784 0.00613 0.04088 0.16863 0.20972 -3.02563 D44 1.18846 0.00317 -0.03149 0.05454 0.02333 1.21178 D45 -0.85827 -0.00175 -0.03102 0.01550 -0.01560 -0.87387 D46 -3.04227 0.00257 -0.01508 0.04573 0.03039 -3.01189 D47 -0.96164 -0.00196 -0.07633 0.00602 -0.06926 -1.03090 D48 -3.00837 -0.00688 -0.07585 -0.03302 -0.10818 -3.11655 D49 1.09081 -0.00255 -0.05991 -0.00279 -0.06220 1.02862 D50 -3.00765 0.00167 -0.05842 0.04537 -0.01280 -3.02045 D51 1.22881 -0.00325 -0.05795 0.00633 -0.05173 1.17708 D52 -0.95519 0.00107 -0.04201 0.03656 -0.00574 -0.96094 D53 -1.01359 -0.00102 -0.02569 0.03357 0.00807 -1.00552 D54 1.16563 0.00153 -0.02117 0.08166 0.05963 1.22526 D55 -3.09136 0.00364 -0.02778 0.09394 0.06682 -3.02454 D56 -2.28634 -0.00196 -0.00029 -0.03161 -0.03188 -2.31822 D57 0.78900 0.00396 0.03577 0.13271 0.16509 0.95408 D58 -0.12657 -0.00041 -0.00774 -0.01093 -0.01922 -0.14578 D59 2.94877 0.00551 0.02832 0.15338 0.17775 3.12652 D60 1.91577 -0.00286 -0.01177 -0.03256 -0.04315 1.87262 D61 -1.29208 0.00305 0.02428 0.13175 0.15382 -1.13826 D62 0.17211 -0.00042 0.02407 -0.02472 -0.00059 0.17152 D63 2.33412 0.00103 0.01843 -0.00475 0.01301 2.34713 D64 -1.95538 0.00042 0.02140 -0.01263 0.00861 -1.94677 D65 -2.00474 -0.00108 0.01077 -0.02543 -0.01408 -2.01882 D66 0.15727 0.00038 0.00512 -0.00546 -0.00048 0.15680 D67 2.15096 -0.00023 0.00809 -0.01334 -0.00488 2.14608 D68 2.32139 -0.00159 0.00806 -0.02980 -0.02140 2.29999 D69 -1.79978 -0.00013 0.00242 -0.00983 -0.00780 -1.80758 D70 0.19391 -0.00075 0.00539 -0.01772 -0.01221 0.18170 D71 0.03881 0.00038 0.00786 0.02461 0.03369 0.07250 D72 -3.04802 -0.00370 -0.02182 -0.10652 -0.13824 3.09692 D73 -3.05154 0.00024 -0.00345 -0.00917 -0.01316 -3.06471 D74 0.07322 -0.00059 -0.00438 -0.03073 -0.03682 0.03639 D75 2.01814 0.00169 -0.00370 0.03333 0.03072 2.04886 D76 -0.15007 0.00067 -0.00118 0.02513 0.02502 -0.12505 D77 -2.22359 0.00144 -0.00442 0.04478 0.04124 -2.18235 D78 -1.14198 0.00079 -0.00474 0.00970 0.00487 -1.13711 D79 2.97300 -0.00024 -0.00223 0.00149 -0.00084 2.97216 D80 0.89948 0.00054 -0.00546 0.02114 0.01538 0.91486 Item Value Threshold Converged? Maximum Force 0.012608 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.464117 0.001800 NO RMS Displacement 0.081266 0.001200 NO Predicted change in Energy=-1.163682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035588 0.026595 -0.012599 2 6 0 0.015635 -0.001384 1.521097 3 6 0 1.390049 0.006868 2.149276 4 6 0 1.496398 -0.079184 3.478265 5 6 0 0.251727 -0.257944 4.320833 6 6 0 0.573838 -0.405377 5.823654 7 8 0 1.478785 -1.428561 6.165696 8 1 0 1.138337 -2.282886 5.848533 9 1 0 -0.370943 -0.441606 6.396016 10 1 0 1.085143 0.522068 6.103411 11 1 0 -0.394817 0.631650 4.264178 12 6 0 -0.629975 -1.371528 3.659311 13 6 0 -0.050422 -2.786902 3.742700 14 8 0 -0.132797 -3.384930 2.497265 15 6 0 -0.618316 -2.519324 1.531819 16 8 0 -0.829189 -2.891755 0.411940 17 6 0 -0.864743 -1.147178 2.141088 18 1 0 -1.909544 -0.899713 1.924702 19 8 0 0.308752 -3.412808 4.704005 20 1 0 -1.594455 -1.418203 4.182682 21 1 0 2.459992 -0.066257 3.981419 22 1 0 2.263856 0.101996 1.508310 23 1 0 -0.491146 0.920219 1.850029 24 1 0 0.566132 -0.832204 -0.431326 25 1 0 -0.976728 0.021590 -0.428492 26 1 0 0.539036 0.938477 -0.352723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534081 0.000000 3 C 2.551207 1.511188 0.000000 4 C 3.785668 2.455446 1.336011 0.000000 5 C 4.348138 2.821362 2.466082 1.513632 0.000000 6 C 5.876917 4.357384 3.786449 2.541332 1.544008 7 O 6.509349 5.074440 4.266141 3.007227 2.505901 8 H 6.395516 5.019204 4.357847 3.256176 2.687068 9 H 6.438542 4.909997 4.619201 3.483042 2.174358 10 H 6.225161 4.734495 3.999197 2.724339 2.116739 11 H 4.340755 2.844942 2.837059 2.167865 1.101184 12 C 3.985052 2.620318 2.874139 2.494873 1.566869 13 C 4.693126 3.563565 3.524075 3.129587 2.611736 14 O 4.238663 3.524673 3.734226 3.813737 3.640234 15 C 3.048691 2.596542 3.285791 3.770272 3.694511 16 O 3.073246 3.209082 4.042941 4.766682 4.835782 17 C 2.612797 1.572355 2.532978 2.916100 2.605481 18 H 2.897364 2.162454 3.429233 3.832398 3.290047 19 O 5.843840 4.674895 4.403411 3.745130 3.178560 20 H 4.727035 3.418157 3.882374 3.441300 2.184874 21 H 4.673172 3.468757 2.122940 1.087127 2.242405 22 H 2.698894 2.250634 1.087854 2.121919 3.476853 23 H 2.131994 1.101987 2.112499 2.756862 2.836335 24 H 1.092861 2.192092 2.835911 4.088684 4.797045 25 H 1.094429 2.187741 3.499534 4.624852 4.913586 26 H 1.095753 2.160669 2.802163 4.077823 4.832814 6 7 8 9 10 6 C 0.000000 7 O 1.408129 0.000000 8 H 1.960693 0.972814 0.000000 9 H 1.105225 2.109175 2.442944 0.000000 10 H 1.095377 1.990926 2.817012 1.770444 0.000000 11 H 2.108479 3.372036 3.654485 2.386878 2.363275 12 C 2.658381 3.275986 2.958072 2.901966 3.535669 13 C 3.223621 3.170880 2.470165 3.555733 4.220397 14 O 4.521275 4.458920 3.749838 4.890821 5.454566 15 C 4.930502 5.201963 4.666450 5.295141 5.749025 16 O 6.118595 6.369724 5.813641 6.482468 6.907365 17 C 4.022570 4.665701 4.364322 4.341207 4.721063 18 H 4.649020 5.454035 5.157441 4.750770 5.333969 19 O 3.220020 2.728141 1.809663 3.486105 4.247866 20 H 2.901741 3.657494 3.315251 2.711010 3.825454 21 H 2.658272 2.754943 3.185331 3.739701 2.595994 22 H 4.662165 4.964896 5.078582 5.579188 4.762434 23 H 4.322162 5.293617 5.376163 4.747106 4.553511 24 H 6.269531 6.686500 6.470590 6.902411 6.693744 25 H 6.455686 7.184414 7.013213 6.866982 6.867863 26 H 6.320979 6.998270 7.013695 6.948249 6.492557 11 12 13 14 15 11 H 0.000000 12 C 2.105679 0.000000 13 C 3.475205 1.531705 0.000000 14 O 4.395856 2.377252 1.384027 0.000000 15 C 4.176646 2.417394 2.298281 1.384590 0.000000 16 O 5.238588 3.591127 3.422197 2.253167 1.198875 17 C 2.809372 1.552562 2.432483 2.381206 1.521420 18 H 3.180035 2.206531 3.212933 3.108209 2.108261 19 O 4.128693 2.477786 1.202029 2.250655 3.423527 20 H 2.376483 1.098325 2.109730 2.974070 3.031895 21 H 2.952450 3.369775 3.709593 4.465295 4.636169 22 H 3.865732 3.895168 4.323669 4.345184 3.895996 23 H 2.433241 2.923163 4.185593 4.368253 3.456571 24 H 5.011392 4.295912 4.650105 3.947348 2.846617 25 H 4.767802 4.332568 5.113171 4.569097 3.229167 26 H 4.720381 4.774843 5.567621 5.221651 4.104552 16 17 18 19 20 16 O 0.000000 17 C 2.456576 0.000000 18 H 2.724674 1.095295 0.000000 19 O 4.470820 3.616451 4.354425 0.000000 20 H 4.120131 2.184957 2.338073 2.805785 0.000000 21 H 5.616345 3.950832 4.900774 4.043436 4.278646 22 H 4.442016 3.427679 4.312085 5.136998 4.934555 23 H 4.088218 2.120949 2.308589 5.249776 3.482352 24 H 2.626741 2.960393 3.418245 5.753034 5.128411 25 H 3.035734 2.825120 2.693783 6.307938 4.870063 26 H 4.138530 3.541137 3.815908 6.675119 5.538557 21 22 23 24 25 21 H 0.000000 22 H 2.486573 0.000000 23 H 3.771627 2.894184 0.000000 24 H 4.862685 2.741749 3.064867 0.000000 25 H 5.591608 3.776116 2.496995 1.763346 0.000000 26 H 4.846065 2.671732 2.431815 1.772633 1.773122 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 3.004226 -1.484881 -0.127256 2 6 0 1.517019 -1.356106 0.226348 3 6 0 0.586609 -1.730002 -0.904240 4 6 0 -0.731330 -1.595957 -0.731053 5 6 0 -1.262839 -1.005501 0.557334 6 6 0 -2.800490 -0.865675 0.550989 7 8 0 -3.351656 -0.135622 -0.519556 8 1 0 -2.970825 0.759456 -0.532640 9 1 0 -3.137793 -0.516527 1.543886 10 1 0 -3.184081 -1.883216 0.419390 11 1 0 -1.050366 -1.666506 1.412047 12 6 0 -0.423322 0.274827 0.890579 13 6 0 -0.650393 1.458570 -0.054572 14 8 0 0.575281 1.974923 -0.437499 15 6 0 1.633988 1.232277 0.057177 16 8 0 2.769215 1.579320 -0.110522 17 6 0 1.109614 0.034934 0.835714 18 1 0 1.564927 0.093621 1.830157 19 8 0 -1.673798 2.009687 -0.360816 20 1 0 -0.708480 0.636671 1.887610 21 1 0 -1.444598 -1.860967 -1.507496 22 1 0 1.007602 -2.118674 -1.828971 23 1 0 1.322243 -2.064670 1.047552 24 1 0 3.281308 -0.848841 -0.971663 25 1 0 3.644017 -1.207579 0.716275 26 1 0 3.225214 -2.524154 -0.395118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1292495 0.6228344 0.4533999 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 950.0718623504 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= 1.12D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999949 0.008206 -0.000881 -0.005801 Ang= 1.16 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) = -689.173034224 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.000073615 -0.000899400 0.000588371 2 6 -0.000889990 0.001126138 -0.000318470 3 6 -0.001294908 -0.000780619 0.000098608 4 6 0.000270059 -0.000178437 0.001801108 5 6 -0.000616253 -0.005299804 -0.001806167 6 6 0.001466335 -0.000128032 -0.001976210 7 8 0.003210790 0.004062244 0.000549708 8 1 -0.003605502 0.000311983 0.001685669 9 1 0.000953235 -0.003038321 0.000164524 10 1 -0.002169343 0.001480839 0.002400186 11 1 0.002568647 0.003575809 -0.001880296 12 6 0.004539748 0.003353560 0.002156061 13 6 -0.013186155 0.002012351 -0.010092397 14 8 0.006485363 -0.005326059 0.007215426 15 6 -0.004295113 0.004572491 -0.004636171 16 8 0.002546388 -0.000498927 0.002886577 17 6 0.000786882 0.000503083 0.001372577 18 1 -0.000209711 -0.000631726 0.000375500 19 8 0.003507677 -0.002257723 -0.002175152 20 1 0.000698148 -0.000738370 0.001328779 21 1 -0.000375421 -0.000732311 0.000251957 22 1 -0.000034744 0.000436788 -0.000058103 23 1 -0.000292559 -0.000330338 0.000003794 24 1 0.000188974 -0.000519921 -0.000059769 25 1 -0.000152325 0.000029785 0.000007537 26 1 -0.000026603 -0.000105084 0.000116348 ------------------------------------------------------------------- Cartesian Forces: Max 0.013186155 RMS 0.002952655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007027960 RMS 0.001604769 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.98D-03 DEPred=-1.16D-02 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 5.0454D-01 2.0320D+00 Trust test= 6.85D-01 RLast= 6.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00340 0.00342 0.00665 0.00738 Eigenvalues --- 0.01066 0.01167 0.01278 0.01343 0.01451 Eigenvalues --- 0.01773 0.02684 0.03380 0.03694 0.03940 Eigenvalues --- 0.04122 0.04678 0.04731 0.05035 0.05374 Eigenvalues --- 0.05613 0.05621 0.06026 0.06076 0.06373 Eigenvalues --- 0.06420 0.07368 0.09443 0.11945 0.14236 Eigenvalues --- 0.14451 0.15595 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16349 0.18067 0.19256 Eigenvalues --- 0.20628 0.23118 0.23857 0.24536 0.25001 Eigenvalues --- 0.25532 0.26648 0.28172 0.28544 0.29137 Eigenvalues --- 0.29199 0.29601 0.30577 0.33148 0.33473 Eigenvalues --- 0.33508 0.34020 0.34099 0.34156 0.34265 Eigenvalues --- 0.34297 0.34479 0.34789 0.35042 0.35043 Eigenvalues --- 0.42224 0.44568 0.46946 0.53234 0.54234 Eigenvalues --- 1.05236 1.05666 RFO step: Lambda=-5.35891384D-03 EMin= 3.27460452D-03 Quartic linear search produced a step of -0.04263. Iteration 1 RMS(Cart)= 0.06109932 RMS(Int)= 0.00238746 Iteration 2 RMS(Cart)= 0.00320602 RMS(Int)= 0.00080464 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00080460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89899 -0.00068 -0.00004 -0.00195 -0.00199 2.89700 R2 2.06521 0.00052 0.00001 0.00126 0.00127 2.06648 R3 2.06817 0.00014 0.00001 0.00028 0.00029 2.06846 R4 2.07067 -0.00014 -0.00001 -0.00027 -0.00028 2.07039 R5 2.85573 -0.00053 -0.00063 0.00880 0.00815 2.86389 R6 2.97132 -0.00244 -0.00073 0.00186 0.00097 2.97229 R7 2.08245 -0.00014 -0.00001 -0.00033 -0.00034 2.08211 R8 2.52469 0.00053 0.00010 0.00081 0.00102 2.52571 R9 2.05575 0.00004 0.00001 0.00009 0.00010 2.05585 R10 2.86035 -0.00146 0.00058 -0.01469 -0.01399 2.84636 R11 2.05437 -0.00022 -0.00001 -0.00038 -0.00039 2.05399 R12 2.91775 0.00246 0.00130 -0.00883 -0.00753 2.91022 R13 2.08094 0.00148 0.00022 0.00425 0.00446 2.08540 R14 2.96095 0.00120 0.00274 -0.02719 -0.02438 2.93658 R15 2.66098 -0.00289 -0.00032 0.00193 0.00162 2.66259 R16 2.08857 -0.00063 -0.00009 -0.00219 -0.00228 2.08629 R17 2.06996 0.00085 -0.00006 0.00148 0.00142 2.07138 R18 1.83835 0.00044 -0.00045 0.00346 0.00300 1.84136 R19 2.89450 -0.00004 0.00197 -0.01808 -0.01555 2.87895 R20 2.93392 -0.00076 0.00091 -0.00990 -0.00925 2.92467 R21 2.07553 0.00005 -0.00002 -0.00024 -0.00026 2.07527 R22 2.61543 -0.00596 -0.00056 -0.00488 -0.00500 2.61043 R23 2.27150 0.00048 -0.00037 0.00201 0.00164 2.27315 R24 2.61650 0.00269 -0.00079 0.01143 0.01039 2.62688 R25 2.26555 -0.00299 -0.00008 -0.00200 -0.00208 2.26347 R26 2.87507 0.00010 -0.00022 0.00260 0.00182 2.87689 R27 2.06981 -0.00002 -0.00003 0.00003 -0.00000 2.06981 A1 1.95523 -0.00020 -0.00002 -0.00099 -0.00100 1.95423 A2 1.94744 -0.00005 -0.00002 -0.00025 -0.00027 1.94717 A3 1.90867 -0.00005 0.00003 -0.00025 -0.00022 1.90845 A4 1.87533 0.00010 -0.00002 0.00036 0.00034 1.87567 A5 1.88808 0.00014 0.00003 0.00073 0.00076 1.88884 A6 1.88686 0.00007 0.00001 0.00048 0.00049 1.88735 A7 1.98630 0.00079 0.00025 -0.00590 -0.00567 1.98063 A8 1.99850 -0.00139 -0.00079 -0.00378 -0.00458 1.99392 A9 1.86413 0.00055 0.00032 0.00601 0.00633 1.87046 A10 1.92763 0.00017 0.00042 -0.00816 -0.00792 1.91971 A11 1.86462 -0.00035 -0.00055 0.01276 0.01221 1.87683 A12 1.80723 0.00026 0.00036 0.00213 0.00250 1.80973 A13 2.07778 0.00022 -0.00010 0.00299 0.00284 2.08062 A14 2.07841 -0.00020 -0.00004 -0.00195 -0.00197 2.07644 A15 2.12680 -0.00003 0.00014 -0.00111 -0.00094 2.12586 A16 2.08964 -0.00021 0.00099 -0.02634 -0.02527 2.06437 A17 2.12962 0.00062 -0.00071 0.01573 0.01497 2.14459 A18 2.06308 -0.00040 -0.00027 0.01098 0.01065 2.07372 A19 1.96225 -0.00104 -0.00254 0.03647 0.03362 1.99587 A20 1.93773 -0.00015 0.00134 -0.04614 -0.04455 1.89318 A21 1.88772 -0.00073 -0.00141 0.01144 0.00925 1.89697 A22 1.82317 -0.00140 0.00075 -0.01505 -0.01392 1.80925 A23 2.04931 0.00333 0.00101 0.00606 0.00632 2.05563 A24 1.79470 -0.00004 0.00132 -0.00314 -0.00169 1.79301 A25 2.02626 0.00486 0.00325 -0.01848 -0.01519 2.01107 A26 1.90588 -0.00003 -0.00163 0.01362 0.01189 1.91777 A27 1.83912 -0.00030 0.00107 0.01070 0.01182 1.85094 A28 1.98204 -0.00328 -0.00285 -0.00291 -0.00578 1.97627 A29 1.82679 -0.00116 -0.00091 0.01308 0.01234 1.83913 A30 1.86974 -0.00030 0.00133 -0.01540 -0.01412 1.85563 A31 1.91136 -0.00445 -0.00012 -0.02776 -0.02788 1.88348 A32 2.00516 0.00356 0.00026 0.02091 0.02059 2.02575 A33 1.97713 0.00037 0.00037 -0.01252 -0.01193 1.96520 A34 1.89987 -0.00102 -0.00044 -0.00276 -0.00304 1.89682 A35 1.81726 -0.00335 -0.00160 -0.00144 -0.00243 1.81483 A36 1.84113 -0.00012 -0.00012 -0.00406 -0.00413 1.83700 A37 1.91700 0.00046 0.00157 0.00015 0.00120 1.91820 A38 1.90473 0.00584 0.00092 0.02082 0.01794 1.92268 A39 2.26238 0.00159 0.00218 -0.00821 -0.01187 2.25051 A40 2.10882 -0.00703 -0.00286 0.00822 -0.00065 2.10818 A41 1.95864 -0.00366 -0.00031 -0.01460 -0.01389 1.94475 A42 2.11625 -0.00258 -0.00032 -0.00498 -0.00639 2.10986 A43 1.91920 0.00059 0.00039 -0.00109 -0.00230 1.91690 A44 2.24690 0.00201 -0.00004 0.00961 0.00848 2.25538 A45 1.98911 -0.00012 -0.00018 -0.00313 -0.00340 1.98571 A46 1.99174 -0.00094 -0.00070 -0.01769 -0.01789 1.97385 A47 1.86665 0.00011 0.00011 0.00872 0.00886 1.87551 A48 1.80985 0.00094 0.00058 0.00401 0.00418 1.81403 A49 1.94989 0.00015 0.00050 0.00085 0.00138 1.95127 A50 1.85371 -0.00014 -0.00031 0.00751 0.00704 1.86076 D1 1.03999 -0.00017 0.00027 -0.00921 -0.00893 1.03106 D2 -1.20044 0.00013 0.00016 0.01149 0.01165 -1.18879 D3 3.09322 0.00021 -0.00006 0.00710 0.00705 3.10026 D4 -3.13971 -0.00021 0.00022 -0.00961 -0.00939 3.13409 D5 0.90304 0.00009 0.00011 0.01109 0.01119 0.91424 D6 -1.08648 0.00016 -0.00011 0.00670 0.00659 -1.07990 D7 -1.05308 -0.00019 0.00023 -0.00933 -0.00910 -1.06218 D8 2.98967 0.00011 0.00012 0.01136 0.01148 3.00115 D9 1.00014 0.00019 -0.00010 0.00698 0.00688 1.00702 D10 -3.08715 0.00045 0.00022 0.01161 0.01180 -3.07536 D11 0.07483 0.00090 0.00007 0.01547 0.01557 0.09041 D12 -0.81100 -0.00065 -0.00029 -0.00609 -0.00628 -0.81728 D13 2.35099 -0.00020 -0.00043 -0.00223 -0.00250 2.34849 D14 1.14309 -0.00045 0.00004 -0.00080 -0.00079 1.14230 D15 -1.97811 -0.00000 -0.00010 0.00306 0.00298 -1.97512 D16 2.91289 -0.00040 0.00027 -0.01289 -0.01262 2.90027 D17 0.83808 -0.00085 0.00017 -0.00252 -0.00235 0.83573 D18 -1.20644 -0.00021 0.00087 -0.00743 -0.00654 -1.21299 D19 0.64320 -0.00045 0.00023 0.00608 0.00620 0.64940 D20 -1.43160 -0.00090 0.00012 0.01646 0.01647 -1.41514 D21 2.80706 -0.00026 0.00083 0.01155 0.01228 2.81933 D22 -1.34758 -0.00025 0.00049 -0.00619 -0.00570 -1.35328 D23 2.86080 -0.00070 0.00039 0.00419 0.00457 2.86537 D24 0.81627 -0.00006 0.00109 -0.00072 0.00038 0.81665 D25 0.05747 0.00043 -0.00045 -0.00914 -0.00943 0.04804 D26 -3.12927 0.00042 0.00004 0.00111 0.00132 -3.12795 D27 -3.10511 -0.00003 -0.00030 -0.01312 -0.01333 -3.11843 D28 -0.00866 -0.00005 0.00019 -0.00288 -0.00258 -0.01124 D29 3.09341 0.00241 -0.00194 0.08363 0.08199 -3.10779 D30 -1.15441 -0.00011 -0.00179 0.05777 0.05590 -1.09851 D31 0.80229 -0.00063 -0.00034 0.03678 0.03642 0.83871 D32 -0.00475 0.00239 -0.00240 0.07360 0.07153 0.06678 D33 2.03062 -0.00012 -0.00225 0.04774 0.04544 2.07606 D34 -2.29587 -0.00064 -0.00080 0.02675 0.02596 -2.26990 D35 -0.96122 -0.00013 -0.00704 0.10268 0.09552 -0.86570 D36 3.05419 0.00032 -0.00421 0.11009 0.10576 -3.12324 D37 1.05085 0.00083 -0.00551 0.11612 0.11040 1.16125 D38 -3.06401 0.00149 -0.00773 0.14823 0.14055 -2.92346 D39 0.95139 0.00195 -0.00490 0.15564 0.15079 1.10219 D40 -1.05194 0.00246 -0.00620 0.16168 0.15544 -0.89650 D41 1.24549 0.00081 -0.01048 0.15920 0.14889 1.39438 D42 -1.02229 0.00126 -0.00764 0.16661 0.15913 -0.86316 D43 -3.02563 0.00178 -0.00894 0.17265 0.16377 -2.86185 D44 1.21178 -0.00211 -0.00099 -0.03459 -0.03545 1.17634 D45 -0.87387 -0.00061 0.00066 -0.03877 -0.03836 -0.91223 D46 -3.01189 -0.00072 -0.00130 -0.02845 -0.02974 -3.04162 D47 -1.03090 -0.00274 0.00295 -0.10126 -0.09807 -1.12898 D48 -3.11655 -0.00125 0.00461 -0.10544 -0.10099 3.06564 D49 1.02862 -0.00136 0.00265 -0.09512 -0.09237 0.93625 D50 -3.02045 -0.00260 0.00055 -0.08364 -0.08290 -3.10335 D51 1.17708 -0.00111 0.00221 -0.08783 -0.08582 1.09126 D52 -0.96094 -0.00122 0.00024 -0.07751 -0.07719 -1.03813 D53 -1.00552 -0.00179 -0.00034 -0.08311 -0.08352 -1.08905 D54 1.22526 -0.00045 -0.00254 -0.08336 -0.08581 1.13945 D55 -3.02454 -0.00321 -0.00285 -0.09531 -0.09818 -3.12272 D56 -2.31822 0.00195 0.00136 0.07635 0.07788 -2.24033 D57 0.95408 -0.00115 -0.00704 -0.11179 -0.11829 0.83579 D58 -0.14578 0.00218 0.00082 0.07248 0.07381 -0.07197 D59 3.12652 -0.00092 -0.00758 -0.11566 -0.12236 3.00416 D60 1.87262 0.00121 0.00184 0.07035 0.07242 1.94504 D61 -1.13826 -0.00189 -0.00656 -0.11778 -0.12375 -1.26201 D62 0.17152 0.00083 0.00003 0.00606 0.00604 0.17756 D63 2.34713 0.00025 -0.00055 -0.01509 -0.01533 2.33180 D64 -1.94677 0.00066 -0.00037 -0.00378 -0.00420 -1.95097 D65 -2.01882 -0.00148 0.00060 -0.01137 -0.01060 -2.02942 D66 0.15680 -0.00206 0.00002 -0.03252 -0.03197 0.12483 D67 2.14608 -0.00165 0.00021 -0.02121 -0.02083 2.12524 D68 2.29999 0.00012 0.00091 -0.00607 -0.00518 2.29481 D69 -1.80758 -0.00046 0.00033 -0.02722 -0.02655 -1.83413 D70 0.18170 -0.00005 0.00052 -0.01592 -0.01541 0.16629 D71 0.07250 -0.00184 -0.00144 -0.08977 -0.09138 -0.01888 D72 3.09692 0.00158 0.00589 0.07732 0.08506 -3.10121 D73 -3.06471 0.00019 0.00056 -0.01666 -0.01591 -3.08061 D74 0.03639 0.00080 0.00157 0.06842 0.06949 0.10588 D75 2.04886 0.00055 -0.00131 -0.02960 -0.03114 2.01773 D76 -0.12505 0.00060 -0.00107 -0.01786 -0.01919 -0.14424 D77 -2.18235 0.00006 -0.00176 -0.02387 -0.02575 -2.20810 D78 -1.13711 0.00108 -0.00021 0.06318 0.06300 -1.07412 D79 2.97216 0.00113 0.00004 0.07493 0.07494 3.04710 D80 0.91486 0.00059 -0.00066 0.06891 0.06838 0.98324 Item Value Threshold Converged? Maximum Force 0.007028 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.302028 0.001800 NO RMS Displacement 0.061624 0.001200 NO Predicted change in Energy=-3.764803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016170 0.037834 0.007920 2 6 0 0.012579 -0.000495 1.540465 3 6 0 1.400829 -0.045937 2.146640 4 6 0 1.530443 -0.159235 3.472055 5 6 0 0.281294 -0.300477 4.301752 6 6 0 0.532124 -0.377104 5.819278 7 8 0 1.512102 -1.306893 6.219740 8 1 0 1.206244 -2.195048 5.960715 9 1 0 -0.426877 -0.498220 6.352664 10 1 0 0.925317 0.603497 6.111367 11 1 0 -0.322558 0.615571 4.183298 12 6 0 -0.621441 -1.390992 3.660919 13 6 0 -0.086088 -2.816491 3.709220 14 8 0 -0.115629 -3.379158 2.447975 15 6 0 -0.643531 -2.498220 1.511169 16 8 0 -0.805106 -2.835033 0.373138 17 6 0 -0.880464 -1.139617 2.155928 18 1 0 -1.926250 -0.878680 1.961218 19 8 0 0.377864 -3.418739 4.641427 20 1 0 -1.575223 -1.422020 4.204382 21 1 0 2.496053 -0.184939 3.970390 22 1 0 2.265045 0.037636 1.491133 23 1 0 -0.471145 0.926490 1.887868 24 1 0 0.519229 -0.832801 -0.421900 25 1 0 -1.000749 0.062480 -0.396284 26 1 0 0.539962 0.938311 -0.331388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533029 0.000000 3 C 2.549200 1.515504 0.000000 4 C 3.785775 2.461737 1.336548 0.000000 5 C 4.315291 2.790502 2.441855 1.506228 0.000000 6 C 5.848954 4.326661 3.788481 2.559993 1.540023 7 O 6.529381 5.084374 4.265271 2.977789 2.491273 8 H 6.468215 5.077353 4.382204 3.231574 2.682739 9 H 6.382744 4.857789 4.608222 3.499132 2.178726 10 H 6.196659 4.700111 4.045607 2.813166 2.122885 11 H 4.228747 2.734304 2.748751 2.130682 1.103546 12 C 3.973977 2.613769 2.862130 2.486665 1.553970 13 C 4.675174 3.555709 3.511203 3.119364 2.610822 14 O 4.200842 3.500768 3.674344 3.758484 3.615566 15 C 3.021015 2.582628 3.255291 3.747278 3.670522 16 O 3.010190 3.172675 3.973728 4.713594 4.799818 17 C 2.608501 1.572869 2.529924 2.916473 2.580387 18 H 2.903165 2.169631 3.434719 3.840437 3.268894 19 O 5.792072 4.629664 4.318125 3.649690 3.138194 20 H 4.719534 3.411496 3.871020 3.431632 2.171174 21 H 4.679810 3.479396 2.131877 1.086923 2.242389 22 H 2.693949 2.253329 1.087908 2.121898 3.456757 23 H 2.135741 1.101807 2.125291 2.773950 2.810418 24 H 1.093535 2.190960 2.827326 4.079109 4.759503 25 H 1.094583 2.186732 3.499399 4.628190 4.883331 26 H 1.095603 2.159473 2.801868 4.080667 4.802863 6 7 8 9 10 6 C 0.000000 7 O 1.408984 0.000000 8 H 1.944058 0.974403 0.000000 9 H 1.104017 2.105057 2.387453 0.000000 10 H 1.096127 2.001412 2.816641 1.760805 0.000000 11 H 2.095785 3.347976 3.660058 2.440812 2.296691 12 C 2.648999 3.332663 3.045653 2.842603 3.517832 13 C 3.284074 3.337036 2.669371 3.532465 4.299949 14 O 4.560438 4.601087 3.935583 4.862435 5.510494 15 C 4.943794 5.313817 4.828255 5.242806 5.765739 16 O 6.122911 6.472049 5.972950 6.431056 6.909785 17 C 3.999620 4.718784 4.465948 4.269628 4.684526 18 H 4.602152 5.490049 5.247982 4.655928 5.249001 19 O 3.265375 2.870098 1.980948 3.479277 4.317268 20 H 2.853183 3.688699 3.379177 2.605229 3.740590 21 H 2.704132 2.699354 3.108945 3.783768 2.769950 22 H 4.680583 4.973370 5.107162 5.582838 4.843721 23 H 4.261676 5.261785 5.398677 4.686807 4.460087 24 H 6.257805 6.732157 6.562430 6.848487 6.701599 25 H 6.416864 7.208424 7.097795 6.796471 6.808227 26 H 6.289759 6.993088 7.060626 6.904705 6.462948 11 12 13 14 15 11 H 0.000000 12 C 2.094877 0.000000 13 C 3.472710 1.523477 0.000000 14 O 4.360278 2.383250 1.381379 0.000000 15 C 4.115700 2.418236 2.289862 1.390086 0.000000 16 O 5.163026 3.595621 3.412737 2.253086 1.197775 17 C 2.739009 1.547669 2.419847 2.384494 1.522384 18 H 3.121258 2.203173 3.193245 3.125327 2.114432 19 O 4.120210 2.464094 1.202898 2.248629 3.418935 20 H 2.391943 1.098187 2.099347 3.007619 3.046253 21 H 2.937808 3.356949 3.696042 4.397916 4.610425 22 H 3.778552 3.883395 4.312051 4.272896 3.858858 23 H 2.321152 2.921818 4.180370 4.356456 3.449674 24 H 4.900432 4.275759 4.622509 3.888850 2.803994 25 H 4.662448 4.326355 5.097082 4.551716 3.212968 26 H 4.607656 4.765818 5.551306 5.176407 4.074974 16 17 18 19 20 16 O 0.000000 17 C 2.461393 0.000000 18 H 2.757949 1.095294 0.000000 19 O 4.467485 3.599374 4.352511 0.000000 20 H 4.155493 2.181424 2.334571 2.827091 0.000000 21 H 5.555256 3.950259 4.906609 3.923579 4.261504 22 H 4.350628 3.423756 4.315967 5.043048 4.923412 23 H 4.068782 2.123250 2.319773 5.213819 3.478609 24 H 2.528810 2.949317 3.414926 5.687208 5.112377 25 H 3.004308 2.823701 2.701879 6.276781 4.868253 26 H 4.067393 3.538662 3.826186 6.613550 5.533388 21 22 23 24 25 21 H 0.000000 22 H 2.499924 0.000000 23 H 3.791627 2.904169 0.000000 24 H 4.860018 2.732258 3.067731 0.000000 25 H 5.599704 3.772052 2.498869 1.764233 0.000000 26 H 4.857292 2.666217 2.438765 1.773545 1.773438 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 2.953296 -1.538382 -0.111465 2 6 0 1.466789 -1.378404 0.227475 3 6 0 0.545884 -1.679969 -0.937747 4 6 0 -0.770741 -1.502623 -0.791435 5 6 0 -1.275232 -0.947448 0.514701 6 6 0 -2.807786 -0.824161 0.602732 7 8 0 -3.422262 -0.181300 -0.490148 8 1 0 -3.088599 0.733489 -0.526088 9 1 0 -3.094406 -0.394089 1.578304 10 1 0 -3.195413 -1.849407 0.592261 11 1 0 -1.024580 -1.661246 1.318118 12 6 0 -0.425770 0.299391 0.887030 13 6 0 -0.586810 1.513874 -0.018552 14 8 0 0.650271 1.959302 -0.442148 15 6 0 1.677493 1.192213 0.095186 16 8 0 2.824368 1.469045 -0.111469 17 6 0 1.094836 0.012421 0.860859 18 1 0 1.532029 0.043844 1.864624 19 8 0 -1.597013 2.032376 -0.415549 20 1 0 -0.724323 0.642692 1.886543 21 1 0 -1.485807 -1.711898 -1.582817 22 1 0 0.974159 -2.057050 -1.863994 23 1 0 1.236285 -2.099508 1.028009 24 1 0 3.258609 -0.883187 -0.932027 25 1 0 3.589296 -1.306042 0.748555 26 1 0 3.148094 -2.574462 -0.409690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1445492 0.6164299 0.4549873 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 950.7435531747 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999945 -0.001468 -0.000169 0.010381 Ang= -1.20 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) = -689.174056015 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.000178287 -0.000204192 -0.000176743 2 6 0.001659547 -0.001373020 -0.000060455 3 6 -0.000784319 0.000899492 -0.000861424 4 6 0.001934960 -0.000863075 0.000505197 5 6 -0.003558652 0.002854229 0.002056357 6 6 0.003849823 0.000982006 -0.001632144 7 8 -0.000633726 -0.001552501 0.000525248 8 1 -0.000976851 -0.000043246 -0.000258099 9 1 0.000156586 -0.002860358 -0.000672644 10 1 -0.000027270 -0.000199827 0.001396824 11 1 0.000091324 0.000881505 -0.000995311 12 6 -0.008432305 -0.001079756 0.000516072 13 6 0.014190192 0.005849238 -0.005863209 14 8 -0.004218021 -0.003739732 0.006347552 15 6 0.005554864 0.004024080 -0.004266454 16 8 -0.002014008 -0.001324296 0.002384535 17 6 -0.002660551 -0.001419639 -0.001414117 18 1 -0.000081740 0.000112747 -0.000061251 19 8 -0.003326227 -0.001920389 0.001764274 20 1 -0.000411739 0.001156355 0.000965121 21 1 -0.000364861 -0.000845830 -0.000308881 22 1 -0.000188966 0.000181924 -0.000264118 23 1 0.000314651 -0.000081239 0.000243507 24 1 -0.000161474 0.000378617 0.000171574 25 1 -0.000042180 0.000079142 -0.000072892 26 1 -0.000047346 0.000107764 0.000031481 ------------------------------------------------------------------- Cartesian Forces: Max 0.014190192 RMS 0.002763969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058490 RMS 0.001295215 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.02D-03 DEPred=-3.76D-03 R= 2.71D-01 Trust test= 2.71D-01 RLast= 6.18D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00339 0.00385 0.00694 0.00842 Eigenvalues --- 0.01082 0.01181 0.01328 0.01362 0.01767 Eigenvalues --- 0.02392 0.03015 0.03407 0.03752 0.03942 Eigenvalues --- 0.04183 0.04679 0.04708 0.05011 0.05381 Eigenvalues --- 0.05595 0.05624 0.06000 0.06142 0.06342 Eigenvalues --- 0.06525 0.07698 0.09573 0.11768 0.14169 Eigenvalues --- 0.14410 0.15584 0.15717 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.18206 0.19368 Eigenvalues --- 0.20741 0.22999 0.23595 0.24530 0.24741 Eigenvalues --- 0.25235 0.26633 0.28024 0.28537 0.29134 Eigenvalues --- 0.29151 0.29621 0.30567 0.32948 0.33472 Eigenvalues --- 0.33494 0.34061 0.34151 0.34265 0.34292 Eigenvalues --- 0.34351 0.34686 0.34749 0.35042 0.35079 Eigenvalues --- 0.42013 0.44351 0.45649 0.53234 0.54202 Eigenvalues --- 1.05186 1.05467 RFO step: Lambda=-2.11608913D-03 EMin= 3.27587946D-03 Quartic linear search produced a step of -0.38540. Iteration 1 RMS(Cart)= 0.02855608 RMS(Int)= 0.00089098 Iteration 2 RMS(Cart)= 0.00113205 RMS(Int)= 0.00026437 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00026437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89700 0.00006 0.00077 -0.00160 -0.00084 2.89617 R2 2.06648 -0.00044 -0.00049 0.00032 -0.00017 2.06631 R3 2.06846 0.00007 -0.00011 0.00039 0.00028 2.06875 R4 2.07039 0.00006 0.00011 -0.00020 -0.00009 2.07030 R5 2.86389 0.00003 -0.00314 -0.00009 -0.00332 2.86057 R6 2.97229 0.00113 -0.00037 -0.00415 -0.00458 2.96771 R7 2.08211 -0.00013 0.00013 -0.00056 -0.00042 2.08169 R8 2.52571 0.00138 -0.00039 0.00276 0.00230 2.52801 R9 2.05585 0.00002 -0.00004 0.00013 0.00009 2.05594 R10 2.84636 0.00094 0.00539 -0.00253 0.00289 2.84925 R11 2.05399 -0.00045 0.00015 -0.00126 -0.00111 2.05288 R12 2.91022 -0.00006 0.00290 0.00421 0.00711 2.91733 R13 2.08540 0.00079 -0.00172 0.00542 0.00370 2.08910 R14 2.93658 -0.00192 0.00939 -0.00232 0.00718 2.94376 R15 2.66259 0.00001 -0.00062 -0.00393 -0.00455 2.65805 R16 2.08629 -0.00015 0.00088 -0.00194 -0.00106 2.08523 R17 2.07138 0.00018 -0.00055 0.00193 0.00138 2.07276 R18 1.84136 0.00041 -0.00116 0.00053 -0.00063 1.84072 R19 2.87895 -0.00056 0.00599 -0.00097 0.00491 2.88386 R20 2.92467 0.00006 0.00356 0.00060 0.00429 2.92896 R21 2.07527 0.00080 0.00010 0.00141 0.00151 2.07679 R22 2.61043 -0.00325 0.00193 -0.01418 -0.01236 2.59807 R23 2.27315 0.00105 -0.00063 0.00031 -0.00032 2.27283 R24 2.62688 0.00340 -0.00400 0.00654 0.00256 2.62944 R25 2.26347 -0.00162 0.00080 -0.00303 -0.00223 2.26123 R26 2.87689 0.00053 -0.00070 0.00246 0.00188 2.87877 R27 2.06981 0.00012 0.00000 0.00011 0.00011 2.06992 A1 1.95423 0.00003 0.00039 -0.00057 -0.00018 1.95405 A2 1.94717 0.00009 0.00010 0.00010 0.00020 1.94737 A3 1.90845 -0.00011 0.00008 -0.00073 -0.00065 1.90780 A4 1.87567 -0.00000 -0.00013 0.00048 0.00035 1.87601 A5 1.88884 0.00004 -0.00029 0.00083 0.00054 1.88938 A6 1.88735 -0.00005 -0.00019 -0.00005 -0.00024 1.88711 A7 1.98063 -0.00049 0.00218 -0.00130 0.00094 1.98157 A8 1.99392 0.00103 0.00176 -0.00681 -0.00499 1.98893 A9 1.87046 -0.00018 -0.00244 0.00600 0.00353 1.87399 A10 1.91971 -0.00055 0.00305 -0.00271 0.00027 1.91998 A11 1.87683 0.00050 -0.00471 0.00350 -0.00117 1.87565 A12 1.80973 -0.00030 -0.00096 0.00275 0.00183 1.81157 A13 2.08062 0.00117 -0.00109 0.00441 0.00324 2.08386 A14 2.07644 -0.00090 0.00076 -0.00396 -0.00322 2.07322 A15 2.12586 -0.00024 0.00036 -0.00013 0.00022 2.12608 A16 2.06437 -0.00069 0.00974 -0.00595 0.00386 2.06823 A17 2.14459 0.00026 -0.00577 0.00445 -0.00137 2.14322 A18 2.07372 0.00041 -0.00410 0.00134 -0.00280 2.07092 A19 1.99587 0.00172 -0.01296 -0.00210 -0.01554 1.98033 A20 1.89318 -0.00082 0.01717 -0.01263 0.00457 1.89776 A21 1.89697 -0.00016 -0.00356 -0.01038 -0.01384 1.88313 A22 1.80925 0.00214 0.00537 0.01822 0.02364 1.83289 A23 2.05563 -0.00373 -0.00244 -0.01069 -0.01350 2.04213 A24 1.79301 0.00107 0.00065 0.02163 0.02235 1.81536 A25 2.01107 -0.00083 0.00586 0.00939 0.01490 2.02597 A26 1.91777 -0.00067 -0.00458 -0.01031 -0.01495 1.90282 A27 1.85094 0.00235 -0.00455 0.02685 0.02201 1.87295 A28 1.97627 -0.00111 0.00223 -0.03744 -0.03530 1.94097 A29 1.83913 0.00035 -0.00475 0.01321 0.00797 1.84709 A30 1.85563 0.00036 0.00544 0.00427 0.00987 1.86550 A31 1.88348 -0.00165 0.01075 -0.02680 -0.01605 1.86743 A32 2.02575 -0.00406 -0.00794 -0.01543 -0.02314 2.00261 A33 1.96520 0.00184 0.00460 0.00590 0.01033 1.97553 A34 1.89682 0.00004 0.00117 -0.00076 0.00012 1.89694 A35 1.81483 0.00052 0.00094 -0.01334 -0.01262 1.80221 A36 1.83700 0.00155 0.00159 0.00611 0.00767 1.84466 A37 1.91820 0.00021 -0.00046 0.01914 0.01868 1.93688 A38 1.92268 0.00086 -0.00692 0.02089 0.01304 1.93572 A39 2.25051 -0.00031 0.00458 0.00255 0.00658 2.25709 A40 2.10818 -0.00029 0.00025 -0.01986 -0.02010 2.08808 A41 1.94475 -0.00028 0.00535 -0.01306 -0.00788 1.93687 A42 2.10986 -0.00106 0.00246 -0.01046 -0.00933 2.10052 A43 1.91690 -0.00041 0.00088 0.00489 0.00456 1.92146 A44 2.25538 0.00154 -0.00327 0.00880 0.00417 2.25955 A45 1.98571 -0.00052 0.00131 -0.00607 -0.00459 1.98113 A46 1.97385 0.00042 0.00689 -0.01166 -0.00515 1.96870 A47 1.87551 0.00050 -0.00341 0.00894 0.00556 1.88106 A48 1.81403 -0.00077 -0.00161 0.00347 0.00203 1.81606 A49 1.95127 -0.00022 -0.00053 0.00167 0.00103 1.95230 A50 1.86076 0.00063 -0.00272 0.00374 0.00116 1.86192 D1 1.03106 -0.00021 0.00344 -0.00471 -0.00133 1.02973 D2 -1.18879 0.00008 -0.00449 0.00631 0.00187 -1.18692 D3 3.10026 0.00000 -0.00272 0.00283 0.00012 3.10038 D4 3.13409 -0.00013 0.00362 -0.00443 -0.00086 3.13322 D5 0.91424 0.00016 -0.00431 0.00660 0.00234 0.91657 D6 -1.07990 0.00008 -0.00254 0.00312 0.00058 -1.07932 D7 -1.06218 -0.00021 0.00351 -0.00491 -0.00145 -1.06364 D8 3.00115 0.00009 -0.00443 0.00612 0.00175 3.00290 D9 1.00702 0.00001 -0.00265 0.00264 -0.00001 1.00701 D10 -3.07536 0.00084 -0.00455 0.01831 0.01375 -3.06161 D11 0.09041 -0.00053 -0.00600 0.00341 -0.00260 0.08780 D12 -0.81728 0.00137 0.00242 0.00558 0.00792 -0.80935 D13 2.34849 0.00000 0.00096 -0.00931 -0.00843 2.34006 D14 1.14230 0.00102 0.00031 0.00931 0.00959 1.15189 D15 -1.97512 -0.00035 -0.00115 -0.00559 -0.00676 -1.98188 D16 2.90027 0.00020 0.00486 -0.00212 0.00277 2.90304 D17 0.83573 0.00127 0.00091 0.00622 0.00712 0.84285 D18 -1.21299 -0.00007 0.00252 0.00259 0.00510 -1.20788 D19 0.64940 0.00049 -0.00239 0.00771 0.00538 0.65479 D20 -1.41514 0.00157 -0.00635 0.01605 0.00974 -1.40540 D21 2.81933 0.00023 -0.00473 0.01241 0.00772 2.82705 D22 -1.35328 0.00030 0.00220 0.00345 0.00567 -1.34760 D23 2.86537 0.00138 -0.00176 0.01179 0.01003 2.87540 D24 0.81665 0.00004 -0.00015 0.00815 0.00801 0.82466 D25 0.04804 -0.00155 0.00363 -0.02451 -0.02101 0.02704 D26 -3.12795 -0.00238 -0.00051 -0.02990 -0.03046 3.12477 D27 -3.11843 -0.00015 0.00514 -0.00923 -0.00419 -3.12262 D28 -0.01124 -0.00097 0.00099 -0.01462 -0.01365 -0.02489 D29 -3.10779 -0.00377 -0.03160 -0.00428 -0.03586 3.13954 D30 -1.09851 -0.00065 -0.02154 0.00883 -0.01263 -1.11114 D31 0.83871 0.00012 -0.01404 0.02273 0.00877 0.84748 D32 0.06678 -0.00298 -0.02757 0.00081 -0.02682 0.03996 D33 2.07606 0.00014 -0.01751 0.01392 -0.00360 2.07246 D34 -2.26990 0.00091 -0.01001 0.02782 0.01780 -2.25210 D35 -0.86570 -0.00041 -0.03681 0.08369 0.04665 -0.81905 D36 -3.12324 0.00246 -0.04076 0.13729 0.09636 -3.02688 D37 1.16125 0.00113 -0.04255 0.12308 0.08056 1.24182 D38 -2.92346 -0.00168 -0.05417 0.08841 0.03415 -2.88931 D39 1.10219 0.00119 -0.05812 0.14202 0.08387 1.18606 D40 -0.89650 -0.00014 -0.05990 0.12780 0.06807 -0.82843 D41 1.39438 -0.00263 -0.05738 0.05475 -0.00264 1.39174 D42 -0.86316 0.00023 -0.06133 0.10835 0.04708 -0.81608 D43 -2.86185 -0.00110 -0.06312 0.09414 0.03128 -2.83057 D44 1.17634 0.00029 0.01366 -0.03470 -0.02096 1.15538 D45 -0.91223 0.00119 0.01479 -0.00977 0.00511 -0.90712 D46 -3.04162 -0.00031 0.01146 -0.03739 -0.02584 -3.06747 D47 -1.12898 0.00140 0.03780 -0.01113 0.02660 -1.10238 D48 3.06564 0.00230 0.03892 0.01381 0.05266 3.11831 D49 0.93625 0.00079 0.03560 -0.01382 0.02171 0.95796 D50 -3.10335 -0.00019 0.03195 -0.04288 -0.01090 -3.11426 D51 1.09126 0.00071 0.03307 -0.01794 0.01516 1.10643 D52 -1.03813 -0.00079 0.02975 -0.04556 -0.01579 -1.05392 D53 -1.08905 0.00167 0.03219 -0.04744 -0.01525 -1.10429 D54 1.13945 -0.00107 0.03307 -0.08836 -0.05519 1.08426 D55 -3.12272 -0.00100 0.03784 -0.09437 -0.05663 3.10384 D56 -2.24033 -0.00307 -0.03002 -0.02242 -0.05308 -2.29341 D57 0.83579 0.00159 0.04559 0.04124 0.08679 0.92258 D58 -0.07197 -0.00289 -0.02845 -0.03480 -0.06345 -0.13542 D59 3.00416 0.00178 0.04716 0.02885 0.07641 3.08057 D60 1.94504 -0.00181 -0.02791 -0.01663 -0.04492 1.90012 D61 -1.26201 0.00286 0.04769 0.04703 0.09494 -1.16707 D62 0.17756 -0.00162 -0.00233 -0.00508 -0.00739 0.17017 D63 2.33180 -0.00193 0.00591 -0.02072 -0.01506 2.31674 D64 -1.95097 -0.00172 0.00162 -0.01367 -0.01210 -1.96307 D65 -2.02942 0.00194 0.00408 0.01987 0.02385 -2.00556 D66 0.12483 0.00162 0.01232 0.00423 0.01618 0.14101 D67 2.12524 0.00184 0.00803 0.01129 0.01914 2.14439 D68 2.29481 -0.00018 0.00199 0.01148 0.01364 2.30846 D69 -1.83413 -0.00049 0.01023 -0.00416 0.00597 -1.82816 D70 0.16629 -0.00028 0.00594 0.00290 0.00893 0.17522 D71 -0.01888 0.00307 0.03522 0.05466 0.08960 0.07072 D72 -3.10121 -0.00115 -0.03278 -0.00378 -0.03587 -3.13708 D73 -3.08061 -0.00035 0.00613 0.01818 0.02398 -3.05664 D74 0.10588 -0.00194 -0.02678 -0.05115 -0.07702 0.02886 D75 2.01773 -0.00078 0.01200 0.01361 0.02560 2.04333 D76 -0.14424 0.00014 0.00739 0.02556 0.03287 -0.11137 D77 -2.20810 0.00047 0.00993 0.02038 0.03023 -2.17787 D78 -1.07412 -0.00245 -0.02428 -0.06255 -0.08686 -1.16097 D79 3.04710 -0.00153 -0.02888 -0.05059 -0.07958 2.96752 D80 0.98324 -0.00120 -0.02635 -0.05578 -0.08222 0.90101 Item Value Threshold Converged? Maximum Force 0.004058 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.187423 0.001800 NO RMS Displacement 0.028851 0.001200 NO Predicted change in Energy=-1.881279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025055 0.025767 -0.000462 2 6 0 0.011615 0.005755 1.531933 3 6 0 1.393776 -0.031427 2.148115 4 6 0 1.518234 -0.144767 3.475247 5 6 0 0.266874 -0.267287 4.307363 6 6 0 0.544900 -0.394170 5.820596 7 8 0 1.538811 -1.317814 6.191380 8 1 0 1.224739 -2.198714 5.919011 9 1 0 -0.404516 -0.597400 6.344930 10 1 0 0.899180 0.583170 6.170445 11 1 0 -0.322422 0.662026 4.201331 12 6 0 -0.633613 -1.360918 3.659488 13 6 0 -0.058036 -2.773446 3.708205 14 8 0 -0.129129 -3.375066 2.474032 15 6 0 -0.620716 -2.492433 1.517262 16 8 0 -0.833632 -2.867685 0.401158 17 6 0 -0.881602 -1.130078 2.147031 18 1 0 -1.928029 -0.882500 1.938475 19 8 0 0.351918 -3.397272 4.651250 20 1 0 -1.582951 -1.407605 4.211169 21 1 0 2.482170 -0.192082 3.973964 22 1 0 2.260723 0.042658 1.494994 23 1 0 -0.475669 0.934523 1.868724 24 1 0 0.532579 -0.848914 -0.416363 25 1 0 -0.989319 0.043991 -0.411744 26 1 0 0.549250 0.923408 -0.346443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532585 0.000000 3 C 2.548147 1.513747 0.000000 4 C 3.786716 2.463539 1.337765 0.000000 5 C 4.324548 2.800486 2.447017 1.507757 0.000000 6 C 5.859292 4.340157 3.786726 2.551518 1.543785 7 O 6.514260 5.078840 4.245447 2.958690 2.504187 8 H 6.436437 5.057450 4.352627 3.205748 2.691714 9 H 6.390373 4.868459 4.600808 3.483809 2.170580 10 H 6.257386 4.757832 4.098962 2.859582 2.143399 11 H 4.263875 2.769108 2.764400 2.136850 1.105502 12 C 3.968876 2.609714 2.856939 2.478592 1.557770 13 C 4.647227 3.530577 3.472796 3.073899 2.597189 14 O 4.208629 3.512451 3.688547 3.761790 3.629905 15 C 3.010289 2.577014 3.242330 3.730999 3.677466 16 O 3.044784 3.201524 4.007189 4.732397 4.819920 17 C 2.601872 1.570446 2.526733 2.914483 2.594309 18 H 2.898097 2.171749 3.435500 3.844821 3.287509 19 O 5.784675 4.628881 4.322044 3.649941 3.149968 20 H 4.730547 3.423234 3.874398 3.428366 2.175186 21 H 4.677706 3.479410 2.131698 1.086337 2.241505 22 H 2.689774 2.249714 1.087958 2.123162 3.461346 23 H 2.137854 1.101582 2.122721 2.778746 2.818276 24 H 1.093444 2.190369 2.826038 4.075778 4.766810 25 H 1.094733 2.186598 3.498243 4.629487 4.893351 26 H 1.095555 2.158573 2.801384 4.084757 4.812006 6 7 8 9 10 6 C 0.000000 7 O 1.406577 0.000000 8 H 1.930866 0.974069 0.000000 9 H 1.103457 2.078243 2.323808 0.000000 10 H 1.096859 2.005818 2.812131 1.767431 0.000000 11 H 2.118919 3.368123 3.678038 2.487551 2.318607 12 C 2.644595 3.336430 3.043159 2.801257 3.526164 13 C 3.238315 3.291647 2.619826 3.436210 4.271505 14 O 4.532058 4.564316 3.883895 4.772327 5.512577 15 C 4.927480 5.281162 4.781983 5.190787 5.781135 16 O 6.114650 6.446492 5.927151 6.377049 6.942313 17 C 4.008934 4.717033 4.450447 4.258369 4.721680 18 H 4.628683 5.504151 5.245667 4.671104 5.296307 19 O 3.228504 2.846904 1.950789 3.358575 4.295506 20 H 2.853955 3.697932 3.380193 2.568673 3.736700 21 H 2.684009 2.659724 3.064459 3.757488 2.816274 22 H 4.673939 4.942478 5.066452 5.570911 4.899570 23 H 4.292351 5.274136 5.395682 4.731624 4.529731 24 H 6.253527 6.700346 6.514445 6.830555 6.750651 25 H 6.433341 7.200501 7.071791 6.812196 6.868941 26 H 6.306220 6.981794 7.032769 6.927987 6.535139 11 12 13 14 15 11 H 0.000000 12 C 2.117247 0.000000 13 C 3.480739 1.526073 0.000000 14 O 4.395342 2.390942 1.374839 0.000000 15 C 4.152568 2.422731 2.279432 1.391441 0.000000 16 O 5.211671 3.595424 3.398087 2.247347 1.196594 17 C 2.782888 1.549939 2.411677 2.390212 1.523379 18 H 3.175539 2.205965 3.194448 3.120216 2.116217 19 O 4.139452 2.470142 1.202728 2.229837 3.403914 20 H 2.423305 1.098988 2.108047 3.000357 3.059392 21 H 2.940566 3.342630 3.631351 4.381787 4.577651 22 H 3.792165 3.877144 4.266778 4.283777 3.837952 23 H 2.353464 2.915619 4.160186 4.365666 3.447984 24 H 4.933260 4.270212 4.589631 3.895341 2.787499 25 H 4.701827 4.321485 5.077325 4.556049 3.207863 26 H 4.637929 4.760756 5.520480 5.185764 4.063273 16 17 18 19 20 16 O 0.000000 17 C 2.463667 0.000000 18 H 2.738980 1.095353 0.000000 19 O 4.444016 3.596227 4.345271 0.000000 20 H 4.148433 2.197629 2.357954 2.810012 0.000000 21 H 5.560425 3.941127 4.906092 3.907676 4.249585 22 H 4.386526 3.416822 4.312567 5.043670 4.924906 23 H 4.091292 2.122455 2.327185 5.214576 3.492662 24 H 2.571052 2.941080 3.406021 5.675162 5.118755 25 H 3.027029 2.817335 2.695013 6.266986 4.881685 26 H 4.104102 3.532925 3.823489 6.609399 5.545425 21 22 23 24 25 21 H 0.000000 22 H 2.499886 0.000000 23 H 3.801326 2.902230 0.000000 24 H 4.848432 2.726659 3.069011 0.000000 25 H 5.598339 3.768080 2.501483 1.764504 0.000000 26 H 4.862758 2.663785 2.440809 1.773778 1.773368 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 2.959122 -1.529415 -0.128474 2 6 0 1.475862 -1.381175 0.227588 3 6 0 0.543789 -1.692114 -0.923928 4 6 0 -0.772754 -1.511172 -0.770339 5 6 0 -1.275838 -0.966957 0.542699 6 6 0 -2.809976 -0.801961 0.592376 7 8 0 -3.400853 -0.175453 -0.519745 8 1 0 -3.051505 0.733184 -0.553590 9 1 0 -3.086726 -0.292563 1.531280 10 1 0 -3.245219 -1.807850 0.635402 11 1 0 -1.039843 -1.693390 1.341908 12 6 0 -0.418012 0.282367 0.903219 13 6 0 -0.590112 1.469238 -0.040506 14 8 0 0.630672 1.962938 -0.435639 15 6 0 1.668871 1.183454 0.065014 16 8 0 2.807116 1.511475 -0.104211 17 6 0 1.107032 0.009594 0.856894 18 1 0 1.560180 0.056669 1.853007 19 8 0 -1.597889 2.024029 -0.391425 20 1 0 -0.722922 0.644572 1.894991 21 1 0 -1.489500 -1.701974 -1.564062 22 1 0 0.966782 -2.065108 -1.854307 23 1 0 1.257540 -2.100172 1.033108 24 1 0 3.248739 -0.874318 -0.954664 25 1 0 3.603551 -1.289218 0.723264 26 1 0 3.158649 -2.564907 -0.425437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1450157 0.6189288 0.4562123 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 951.5998640480 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= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000546 -0.000381 -0.001036 Ang= 0.14 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) = -689.175298758 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000106927 0.000463045 -0.000218150 2 6 0.000305773 0.000554557 0.000405171 3 6 0.000204000 -0.000560369 0.000204600 4 6 0.001267997 0.000776318 -0.001492797 5 6 0.000872653 0.000829711 -0.000024681 6 6 -0.003553734 0.000394469 0.002048017 7 8 0.002071074 -0.001012212 -0.002654465 8 1 0.000064400 -0.001357213 0.000410279 9 1 -0.000965536 0.000790493 -0.000301042 10 1 -0.000147010 -0.000739679 -0.000233929 11 1 0.000431398 -0.001191047 0.000156012 12 6 -0.000225955 0.000049307 -0.000634343 13 6 -0.001678906 -0.003732330 0.000290264 14 8 0.001802689 0.003537225 0.001068235 15 6 -0.006791164 -0.002080555 -0.000631468 16 8 0.001877102 0.001470390 -0.001245270 17 6 0.001323324 0.000542326 -0.000144710 18 1 0.000217965 -0.000510494 -0.000520965 19 8 0.002789935 0.001545506 0.004742965 20 1 -0.000020529 -0.000250593 -0.000636009 21 1 -0.000031596 0.000064387 -0.000126364 22 1 0.000042077 -0.000051434 -0.000088538 23 1 0.000026713 0.000239017 -0.000185529 24 1 -0.000040476 0.000224957 0.000049190 25 1 0.000045304 0.000018953 -0.000018988 26 1 0.000005575 -0.000014736 -0.000217483 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791164 RMS 0.001479203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005389674 RMS 0.001184396 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.24D-03 DEPred=-1.88D-03 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0834D+00 Trust test= 6.61D-01 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00342 0.00406 0.00724 0.00845 Eigenvalues --- 0.01116 0.01205 0.01326 0.01345 0.01769 Eigenvalues --- 0.02697 0.03331 0.03503 0.03740 0.03944 Eigenvalues --- 0.04534 0.04662 0.04701 0.04952 0.05381 Eigenvalues --- 0.05578 0.05629 0.05908 0.06068 0.06371 Eigenvalues --- 0.06498 0.07671 0.09357 0.11956 0.14084 Eigenvalues --- 0.14194 0.15339 0.15803 0.15985 0.16000 Eigenvalues --- 0.16000 0.16008 0.16018 0.17991 0.19090 Eigenvalues --- 0.20532 0.23042 0.23782 0.24525 0.24845 Eigenvalues --- 0.25328 0.26639 0.28085 0.28398 0.29134 Eigenvalues --- 0.29140 0.29595 0.30548 0.33044 0.33342 Eigenvalues --- 0.33475 0.33518 0.34122 0.34152 0.34270 Eigenvalues --- 0.34294 0.34442 0.34767 0.35037 0.35043 Eigenvalues --- 0.42142 0.44590 0.45068 0.53252 0.54206 Eigenvalues --- 1.05127 1.05698 RFO step: Lambda=-9.84266054D-04 EMin= 3.27622947D-03 Quartic linear search produced a step of -0.22449. Iteration 1 RMS(Cart)= 0.02024402 RMS(Int)= 0.00037430 Iteration 2 RMS(Cart)= 0.00034781 RMS(Int)= 0.00024332 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 0.00042 0.00019 0.00109 0.00128 2.89744 R2 2.06631 -0.00022 0.00004 -0.00082 -0.00078 2.06553 R3 2.06875 -0.00003 -0.00006 0.00003 -0.00004 2.06871 R4 2.07030 0.00006 0.00002 0.00017 0.00019 2.07049 R5 2.86057 0.00044 0.00075 -0.00155 -0.00083 2.85974 R6 2.96771 0.00183 0.00103 0.00277 0.00385 2.97157 R7 2.08169 0.00013 0.00010 0.00018 0.00027 2.08196 R8 2.52801 -0.00054 -0.00052 0.00023 -0.00030 2.52770 R9 2.05594 0.00008 -0.00002 0.00022 0.00020 2.05614 R10 2.84925 0.00130 -0.00065 0.00792 0.00727 2.85652 R11 2.05288 -0.00009 0.00025 -0.00057 -0.00032 2.05256 R12 2.91733 -0.00101 -0.00160 0.00321 0.00161 2.91894 R13 2.08910 -0.00125 -0.00083 -0.00265 -0.00348 2.08561 R14 2.94376 -0.00226 -0.00161 0.00098 -0.00067 2.94309 R15 2.65805 0.00247 0.00102 0.00215 0.00317 2.66122 R16 2.08523 0.00054 0.00024 0.00130 0.00154 2.08677 R17 2.07276 -0.00078 -0.00031 -0.00148 -0.00180 2.07097 R18 1.84072 0.00109 0.00014 0.00133 0.00147 1.84220 R19 2.88386 -0.00095 -0.00110 0.00199 0.00053 2.88439 R20 2.92896 0.00014 -0.00096 0.00211 0.00104 2.93000 R21 2.07679 -0.00029 -0.00034 0.00016 -0.00017 2.07661 R22 2.59807 0.00041 0.00277 -0.00430 -0.00162 2.59645 R23 2.27283 0.00387 0.00007 0.00298 0.00305 2.27588 R24 2.62944 0.00299 -0.00057 0.00532 0.00504 2.63448 R25 2.26123 0.00037 0.00050 -0.00037 0.00014 2.26137 R26 2.87877 -0.00050 -0.00042 -0.00059 -0.00071 2.87806 R27 2.06992 -0.00022 -0.00003 -0.00040 -0.00042 2.06949 A1 1.95405 -0.00001 0.00004 -0.00015 -0.00011 1.95394 A2 1.94737 0.00000 -0.00005 0.00012 0.00007 1.94744 A3 1.90780 0.00028 0.00015 0.00125 0.00140 1.90920 A4 1.87601 -0.00001 -0.00008 0.00009 0.00002 1.87603 A5 1.88938 -0.00016 -0.00012 -0.00063 -0.00076 1.88862 A6 1.88711 -0.00013 0.00005 -0.00076 -0.00070 1.88641 A7 1.98157 -0.00059 -0.00021 0.00112 0.00088 1.98246 A8 1.98893 0.00081 0.00112 0.00278 0.00388 1.99281 A9 1.87399 -0.00036 -0.00079 -0.00311 -0.00389 1.87010 A10 1.91998 -0.00026 -0.00006 0.00121 0.00118 1.92116 A11 1.87565 0.00053 0.00026 -0.00234 -0.00209 1.87356 A12 1.81157 -0.00009 -0.00041 -0.00031 -0.00072 1.81084 A13 2.08386 0.00025 -0.00073 0.00038 -0.00035 2.08351 A14 2.07322 -0.00016 0.00072 -0.00087 -0.00014 2.07308 A15 2.12608 -0.00008 -0.00005 0.00047 0.00043 2.12651 A16 2.06823 -0.00071 -0.00087 0.00398 0.00310 2.07133 A17 2.14322 0.00022 0.00031 -0.00278 -0.00250 2.14073 A18 2.07092 0.00048 0.00063 -0.00177 -0.00117 2.06975 A19 1.98033 0.00183 0.00349 -0.00329 0.00018 1.98051 A20 1.89776 -0.00091 -0.00103 0.00746 0.00641 1.90417 A21 1.88313 0.00105 0.00311 -0.00479 -0.00173 1.88140 A22 1.83289 0.00113 -0.00531 0.01484 0.00949 1.84238 A23 2.04213 -0.00385 0.00303 -0.01854 -0.01532 2.02681 A24 1.81536 0.00075 -0.00502 0.00808 0.00307 1.81843 A25 2.02597 -0.00468 -0.00335 -0.00637 -0.00965 2.01632 A26 1.90282 0.00066 0.00336 -0.00491 -0.00152 1.90130 A27 1.87295 0.00097 -0.00494 0.00672 0.00183 1.87478 A28 1.94097 0.00241 0.00792 0.00148 0.00942 1.95038 A29 1.84709 0.00131 -0.00179 0.00055 -0.00115 1.84594 A30 1.86550 -0.00042 -0.00222 0.00390 0.00164 1.86714 A31 1.86743 0.00140 0.00360 0.00431 0.00791 1.87535 A32 2.00261 -0.00296 0.00520 -0.02858 -0.02335 1.97925 A33 1.97553 -0.00008 -0.00232 0.00675 0.00456 1.98009 A34 1.89694 0.00084 -0.00003 0.00487 0.00485 1.90179 A35 1.80221 0.00263 0.00283 0.00336 0.00598 1.80819 A36 1.84466 -0.00005 -0.00172 0.00856 0.00693 1.85160 A37 1.93688 -0.00037 -0.00419 0.00528 0.00107 1.93796 A38 1.93572 -0.00283 -0.00293 -0.00694 -0.00958 1.92614 A39 2.25709 -0.00250 -0.00148 -0.00207 -0.00275 2.25434 A40 2.08808 0.00539 0.00451 0.00691 0.01218 2.10026 A41 1.93687 0.00214 0.00177 0.00426 0.00645 1.94332 A42 2.10052 0.00193 0.00210 0.00488 0.00520 2.10572 A43 1.92146 -0.00157 -0.00102 -0.00216 -0.00393 1.91754 A44 2.25955 -0.00023 -0.00094 0.00197 -0.00073 2.25881 A45 1.98113 -0.00016 0.00103 -0.00319 -0.00226 1.97887 A46 1.96870 0.00054 0.00116 0.00855 0.00976 1.97846 A47 1.88106 0.00004 -0.00125 0.00146 0.00022 1.88129 A48 1.81606 -0.00053 -0.00046 -0.00530 -0.00562 1.81044 A49 1.95230 0.00017 -0.00023 0.00397 0.00375 1.95605 A50 1.86192 -0.00006 -0.00026 -0.00561 -0.00596 1.85595 D1 1.02973 -0.00009 0.00030 0.00196 0.00228 1.03201 D2 -1.18692 0.00009 -0.00042 -0.00317 -0.00362 -1.19053 D3 3.10038 -0.00002 -0.00003 -0.00236 -0.00238 3.09799 D4 3.13322 -0.00011 0.00019 0.00206 0.00228 3.13550 D5 0.91657 0.00008 -0.00052 -0.00307 -0.00362 0.91295 D6 -1.07932 -0.00003 -0.00013 -0.00226 -0.00239 -1.08170 D7 -1.06364 -0.00008 0.00033 0.00202 0.00236 -1.06127 D8 3.00290 0.00010 -0.00039 -0.00312 -0.00353 2.99936 D9 1.00701 -0.00001 0.00000 -0.00230 -0.00230 1.00471 D10 -3.06161 0.00006 -0.00309 -0.00918 -0.01225 -3.07386 D11 0.08780 -0.00033 0.00058 -0.00728 -0.00670 0.08110 D12 -0.80935 0.00045 -0.00178 -0.00343 -0.00519 -0.81454 D13 2.34006 0.00006 0.00189 -0.00152 0.00036 2.34042 D14 1.15189 0.00050 -0.00215 -0.00442 -0.00655 1.14534 D15 -1.98188 0.00011 0.00152 -0.00251 -0.00100 -1.98289 D16 2.90304 0.00014 -0.00062 0.00183 0.00126 2.90429 D17 0.84285 0.00055 -0.00160 0.00484 0.00318 0.84604 D18 -1.20788 0.00028 -0.00115 0.00584 0.00470 -1.20318 D19 0.65479 0.00052 -0.00121 -0.00305 -0.00421 0.65058 D20 -1.40540 0.00092 -0.00219 -0.00003 -0.00229 -1.40768 D21 2.82705 0.00065 -0.00173 0.00097 -0.00076 2.82629 D22 -1.34760 0.00006 -0.00127 -0.00072 -0.00194 -1.34955 D23 2.87540 0.00047 -0.00225 0.00230 -0.00002 2.87538 D24 0.82466 0.00020 -0.00180 0.00330 0.00150 0.82616 D25 0.02704 -0.00025 0.00472 0.00755 0.01225 0.03929 D26 3.12477 -0.00059 0.00684 -0.00782 -0.00103 3.12374 D27 -3.12262 0.00015 0.00094 0.00558 0.00652 -3.11610 D28 -0.02489 -0.00019 0.00306 -0.00980 -0.00676 -0.03165 D29 3.13954 -0.00221 0.00805 -0.04209 -0.03414 3.10540 D30 -1.11114 -0.00031 0.00284 -0.02075 -0.01797 -1.12911 D31 0.84748 0.00064 -0.00197 -0.01010 -0.01213 0.83536 D32 0.03996 -0.00188 0.00602 -0.02733 -0.02137 0.01859 D33 2.07246 0.00002 0.00081 -0.00599 -0.00519 2.06727 D34 -2.25210 0.00097 -0.00400 0.00466 0.00065 -2.25145 D35 -0.81905 0.00035 -0.01047 0.03974 0.02935 -0.78971 D36 -3.02688 0.00019 -0.02163 0.04701 0.02543 -3.00145 D37 1.24182 -0.00017 -0.01809 0.04137 0.02330 1.26512 D38 -2.88931 -0.00026 -0.00767 0.02294 0.01526 -2.87405 D39 1.18606 -0.00042 -0.01883 0.03020 0.01134 1.19740 D40 -0.82843 -0.00078 -0.01528 0.02456 0.00921 -0.81922 D41 1.39174 0.00008 0.00059 0.01257 0.01318 1.40492 D42 -0.81608 -0.00008 -0.01057 0.01983 0.00926 -0.80682 D43 -2.83057 -0.00044 -0.00702 0.01420 0.00714 -2.82344 D44 1.15538 0.00146 0.00470 -0.00840 -0.00383 1.15155 D45 -0.90712 0.00021 -0.00115 0.00301 0.00191 -0.90521 D46 -3.06747 0.00012 0.00580 -0.01209 -0.00632 -3.07379 D47 -1.10238 0.00114 -0.00597 0.01612 0.01001 -1.09236 D48 3.11831 -0.00011 -0.01182 0.02753 0.01576 3.13406 D49 0.95796 -0.00019 -0.00487 0.01242 0.00753 0.96549 D50 -3.11426 0.00123 0.00245 0.00185 0.00417 -3.11009 D51 1.10643 -0.00002 -0.00340 0.01326 0.00991 1.11634 D52 -1.05392 -0.00011 0.00354 -0.00184 0.00168 -1.05224 D53 -1.10429 -0.00022 0.00342 -0.01903 -0.01558 -1.11988 D54 1.08426 -0.00106 0.01239 -0.02979 -0.01744 1.06682 D55 3.10384 0.00040 0.01271 -0.02412 -0.01139 3.09245 D56 -2.29341 -0.00034 0.01192 -0.02714 -0.01508 -2.30849 D57 0.92258 -0.00152 -0.01948 0.00643 -0.01310 0.90948 D58 -0.13542 -0.00032 0.01424 -0.03317 -0.01887 -0.15430 D59 3.08057 -0.00150 -0.01715 0.00039 -0.01690 3.06367 D60 1.90012 0.00039 0.01008 -0.02237 -0.01219 1.88793 D61 -1.16707 -0.00080 -0.02131 0.01120 -0.01021 -1.17729 D62 0.17017 -0.00090 0.00166 0.00530 0.00692 0.17708 D63 2.31674 -0.00068 0.00338 0.01041 0.01384 2.33058 D64 -1.96307 -0.00096 0.00272 0.00271 0.00544 -1.95763 D65 -2.00556 0.00100 -0.00535 0.03434 0.02901 -1.97655 D66 0.14101 0.00122 -0.00363 0.03944 0.03593 0.17694 D67 2.14439 0.00094 -0.00430 0.03175 0.02753 2.17192 D68 2.30846 -0.00014 -0.00306 0.02056 0.01746 2.32591 D69 -1.82816 0.00008 -0.00134 0.02566 0.02438 -1.80378 D70 0.17522 -0.00021 -0.00201 0.01797 0.01598 0.19120 D71 0.07072 -0.00066 -0.02011 0.01179 -0.00836 0.06236 D72 -3.13708 0.00006 0.00805 -0.01844 -0.01075 3.13535 D73 -3.05664 -0.00090 -0.00538 -0.06393 -0.06936 -3.12600 D74 0.02886 0.00125 0.01729 0.01567 0.03289 0.06175 D75 2.04333 -0.00153 -0.00575 -0.03769 -0.04326 2.00007 D76 -0.11137 -0.00130 -0.00738 -0.03517 -0.04233 -0.15369 D77 -2.17787 -0.00121 -0.00679 -0.03465 -0.04130 -2.21917 D78 -1.16097 0.00097 0.01950 0.05139 0.07085 -1.09012 D79 2.96752 0.00120 0.01787 0.05391 0.07178 3.03930 D80 0.90101 0.00129 0.01846 0.05443 0.07281 0.97382 Item Value Threshold Converged? Maximum Force 0.005390 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.092460 0.001800 NO RMS Displacement 0.020280 0.001200 NO Predicted change in Energy=-6.275716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029344 0.020409 -0.006587 2 6 0 0.012870 0.002287 1.526477 3 6 0 1.392730 -0.039974 2.146403 4 6 0 1.512438 -0.137973 3.475030 5 6 0 0.257671 -0.255257 4.309746 6 6 0 0.536375 -0.412218 5.820902 7 8 0 1.545153 -1.334721 6.159340 8 1 0 1.240352 -2.217185 5.878832 9 1 0 -0.412866 -0.635506 6.339072 10 1 0 0.883485 0.558387 6.193001 11 1 0 -0.329354 0.674202 4.211926 12 6 0 -0.644787 -1.346703 3.661783 13 6 0 -0.041619 -2.747444 3.723990 14 8 0 -0.121673 -3.357366 2.495406 15 6 0 -0.653120 -2.497238 1.535572 16 8 0 -0.811499 -2.864823 0.407829 17 6 0 -0.892599 -1.123337 2.147609 18 1 0 -1.936214 -0.868825 1.934543 19 8 0 0.389602 -3.348345 4.674467 20 1 0 -1.593813 -1.399023 4.213310 21 1 0 2.475599 -0.188783 3.974529 22 1 0 2.261867 0.023298 1.494880 23 1 0 -0.467366 0.937040 1.857254 24 1 0 0.531788 -0.857749 -0.420234 25 1 0 -0.984064 0.044734 -0.419882 26 1 0 0.559893 0.913834 -0.354107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533260 0.000000 3 C 2.549085 1.513310 0.000000 4 C 3.787652 2.462770 1.337604 0.000000 5 C 4.331150 2.805859 2.452501 1.511604 0.000000 6 C 5.865482 4.346028 3.791287 2.555587 1.544637 7 O 6.492512 5.059536 4.219392 2.939183 2.498770 8 H 6.411827 5.037436 4.323713 3.189893 2.697564 9 H 6.394777 4.873305 4.603620 3.486700 2.170800 10 H 6.281231 4.779504 4.122174 2.875389 2.144833 11 H 4.283919 2.789305 2.782446 2.143559 1.103659 12 C 3.972453 2.609946 2.855766 2.479824 1.557415 13 C 4.645778 3.520377 3.446235 3.047362 2.577534 14 O 4.206203 3.499171 3.663375 3.740919 3.613698 15 C 3.030274 2.586745 3.255267 3.743965 3.681312 16 O 3.033698 3.186108 3.982593 4.716368 4.814345 17 C 2.607431 1.572485 2.529112 2.918422 2.598368 18 H 2.902093 2.173543 3.437114 3.847135 3.291077 19 O 5.778456 4.612863 4.282837 3.606369 3.117309 20 H 4.738878 3.429895 3.877959 3.432798 2.178416 21 H 4.677308 3.477714 2.129975 1.086167 2.244102 22 H 2.690459 2.249316 1.088064 2.123357 3.466679 23 H 2.135611 1.101727 2.120877 2.773531 2.821696 24 H 1.093031 2.190576 2.828003 4.080788 4.776070 25 H 1.094714 2.187234 3.498877 4.629929 4.899110 26 H 1.095655 2.160265 2.802840 4.083617 4.817638 6 7 8 9 10 6 C 0.000000 7 O 1.408256 0.000000 8 H 1.938258 0.974849 0.000000 9 H 1.104272 2.086875 2.333808 0.000000 10 H 1.095909 2.005691 2.816000 1.768401 0.000000 11 H 2.125700 3.367785 3.688180 2.499412 2.325737 12 C 2.632527 3.321713 3.037564 2.779832 3.517392 13 C 3.191300 3.231804 2.562804 3.381829 4.228516 14 O 4.490640 4.504866 3.821348 4.718802 5.478656 15 C 4.911849 5.250055 4.746322 5.157265 5.778377 16 O 6.093718 6.401164 5.878895 6.348891 6.932500 17 C 4.005088 4.699074 4.434862 4.246938 4.727352 18 H 4.628819 5.494168 5.240807 4.666358 5.303027 19 O 3.155423 2.755871 1.858438 3.282432 4.220476 20 H 2.845318 3.693816 3.387601 2.548815 3.726612 21 H 2.686932 2.636722 3.044113 3.759502 2.831025 22 H 4.677762 4.910711 5.028150 5.572649 4.925301 23 H 4.305636 5.264891 5.388741 4.750007 4.557069 24 H 6.257019 6.674219 6.482928 6.828615 6.772297 25 H 6.439559 7.182339 7.052524 6.817071 6.890703 26 H 6.315829 6.960727 7.008269 6.938686 6.564729 11 12 13 14 15 11 H 0.000000 12 C 2.118068 0.000000 13 C 3.468218 1.526355 0.000000 14 O 4.386697 2.382614 1.373984 0.000000 15 C 4.162418 2.417555 2.285982 1.394109 0.000000 16 O 5.218076 3.594537 3.406380 2.253095 1.196665 17 C 2.794600 1.550491 2.418030 2.388761 1.523005 18 H 3.185813 2.208960 3.212604 3.130490 2.111217 19 O 4.112387 2.470235 1.204342 2.238256 3.415306 20 H 2.428399 1.098895 2.113523 2.992240 3.043232 21 H 2.944293 3.342963 3.598041 4.355863 4.589810 22 H 3.810569 3.875694 4.236979 4.255726 3.853817 23 H 2.373312 2.916040 4.152276 4.355304 3.454309 24 H 4.954326 4.276244 4.590679 3.895645 2.813735 25 H 4.720012 4.325643 5.084893 4.562555 3.224119 26 H 4.657986 4.763260 5.513406 5.179518 4.083834 16 17 18 19 20 16 O 0.000000 17 C 2.462964 0.000000 18 H 2.753153 1.095129 0.000000 19 O 4.458771 3.602736 4.366305 0.000000 20 H 4.152382 2.198824 2.364556 2.818946 0.000000 21 H 5.539635 3.944081 4.907962 3.850211 4.252271 22 H 4.355284 3.419280 4.314287 4.998312 4.927385 23 H 4.083311 2.123743 2.329086 5.199578 3.503867 24 H 2.553126 2.948429 3.411178 5.672676 5.126489 25 H 3.029918 2.822192 2.698982 6.273144 4.891084 26 H 4.091395 3.538132 3.827055 6.594067 5.554193 21 22 23 24 25 21 H 0.000000 22 H 2.497863 0.000000 23 H 3.796231 2.900853 0.000000 24 H 4.851789 2.727100 3.067006 0.000000 25 H 5.597735 3.768665 2.499707 1.764167 0.000000 26 H 4.860327 2.666181 2.438425 1.773040 1.772981 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 2.976711 -1.501928 -0.138809 2 6 0 1.492960 -1.364202 0.222299 3 6 0 0.558698 -1.674991 -0.926906 4 6 0 -0.759190 -1.515714 -0.762637 5 6 0 -1.266173 -0.978945 0.556376 6 6 0 -2.799321 -0.795463 0.597558 7 8 0 -3.367516 -0.180256 -0.534634 8 1 0 -3.018378 0.728822 -0.579477 9 1 0 -3.072386 -0.269498 1.529338 10 1 0 -3.247889 -1.793965 0.650451 11 1 0 -1.033238 -1.704256 1.354954 12 6 0 -0.415478 0.274233 0.918874 13 6 0 -0.615929 1.442060 -0.043289 14 8 0 0.598033 1.954639 -0.432378 15 6 0 1.654390 1.214437 0.096537 16 8 0 2.788447 1.525890 -0.124640 17 6 0 1.112892 0.018229 0.868166 18 1 0 1.570392 0.060154 1.862270 19 8 0 -1.640030 1.963014 -0.404210 20 1 0 -0.721625 0.639458 1.909053 21 1 0 -1.476045 -1.707267 -1.555849 22 1 0 0.981115 -2.035176 -1.862702 23 1 0 1.284177 -2.093021 1.021696 24 1 0 3.260343 -0.839788 -0.960904 25 1 0 3.622129 -1.264099 0.712821 26 1 0 3.182566 -2.533954 -0.443776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1574152 0.6200162 0.4599551 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 953.3155212683 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= 1.12D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 0.000503 -0.000231 -0.004411 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.175430238 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000046091 0.000035301 0.000052159 2 6 0.000179986 -0.000087773 -0.000629489 3 6 -0.000176947 -0.000151766 0.000344755 4 6 0.000083123 0.000206804 -0.000237097 5 6 0.000946963 0.000223105 -0.000870320 6 6 -0.001441394 -0.000706143 0.001008460 7 8 0.001893544 0.001379209 -0.000424842 8 1 -0.000533265 0.000445230 0.000783382 9 1 -0.000063849 0.000387062 -0.000098079 10 1 -0.000135246 -0.000216087 0.000122521 11 1 0.000431161 0.000002788 0.000167737 12 6 0.001814987 0.001205321 -0.000051675 13 6 -0.005569669 -0.002589787 -0.000844341 14 8 -0.000192997 -0.000650624 0.001626278 15 6 0.007202614 0.003532653 -0.003633580 16 8 -0.002840335 -0.001097819 0.001431725 17 6 -0.002737526 -0.001556200 0.001653019 18 1 -0.000072628 0.000714386 0.000349623 19 8 0.001377773 -0.000546968 -0.000672424 20 1 0.000187633 -0.000363966 -0.000432968 21 1 -0.000116493 0.000226791 0.000128420 22 1 0.000001950 -0.000087881 0.000026175 23 1 -0.000300310 -0.000292265 0.000138273 24 1 0.000048069 -0.000052973 -0.000011013 25 1 -0.000022830 0.000025465 0.000027034 26 1 -0.000010407 0.000016137 0.000046268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202614 RMS 0.001454457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447033 RMS 0.000723072 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.31D-04 DEPred=-6.28D-04 R= 2.10D-01 Trust test= 2.10D-01 RLast= 2.03D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00340 0.00369 0.00732 0.01114 Eigenvalues --- 0.01131 0.01218 0.01330 0.01530 0.01769 Eigenvalues --- 0.02875 0.03265 0.03558 0.03908 0.04111 Eigenvalues --- 0.04557 0.04671 0.04708 0.05029 0.05380 Eigenvalues --- 0.05620 0.05621 0.05920 0.06255 0.06376 Eigenvalues --- 0.06663 0.07798 0.10085 0.11890 0.13964 Eigenvalues --- 0.14264 0.15404 0.15827 0.15986 0.16000 Eigenvalues --- 0.16001 0.16007 0.16016 0.17952 0.18988 Eigenvalues --- 0.20653 0.23029 0.23504 0.24509 0.24799 Eigenvalues --- 0.25331 0.26484 0.27898 0.28424 0.29100 Eigenvalues --- 0.29138 0.29563 0.30484 0.33088 0.33472 Eigenvalues --- 0.33508 0.34108 0.34152 0.34255 0.34292 Eigenvalues --- 0.34435 0.34726 0.35005 0.35042 0.35363 Eigenvalues --- 0.41959 0.43956 0.45783 0.53283 0.54212 Eigenvalues --- 1.04709 1.05650 RFO step: Lambda=-3.84383335D-04 EMin= 3.27568217D-03 Quartic linear search produced a step of -0.43620. Iteration 1 RMS(Cart)= 0.01668183 RMS(Int)= 0.00024717 Iteration 2 RMS(Cart)= 0.00028643 RMS(Int)= 0.00006640 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89744 -0.00011 -0.00056 0.00073 0.00017 2.89761 R2 2.06553 0.00007 0.00034 -0.00053 -0.00019 2.06534 R3 2.06871 0.00001 0.00002 0.00000 0.00002 2.06873 R4 2.07049 -0.00001 -0.00008 0.00013 0.00005 2.07054 R5 2.85974 -0.00025 0.00036 -0.00058 -0.00019 2.85955 R6 2.97157 -0.00049 -0.00168 0.00258 0.00089 2.97246 R7 2.08196 -0.00008 -0.00012 0.00007 -0.00005 2.08192 R8 2.52770 -0.00022 0.00013 -0.00042 -0.00026 2.52744 R9 2.05614 -0.00002 -0.00009 0.00014 0.00005 2.05619 R10 2.85652 0.00010 -0.00317 0.00470 0.00154 2.85806 R11 2.05256 -0.00005 0.00014 -0.00040 -0.00026 2.05229 R12 2.91894 0.00118 -0.00070 0.00147 0.00077 2.91971 R13 2.08561 -0.00024 0.00152 -0.00253 -0.00101 2.08460 R14 2.94309 0.00232 0.00029 0.00077 0.00105 2.94414 R15 2.66122 -0.00013 -0.00138 0.00307 0.00168 2.66290 R16 2.08677 -0.00007 -0.00067 0.00088 0.00021 2.08698 R17 2.07097 -0.00019 0.00078 -0.00163 -0.00085 2.07012 R18 1.84220 -0.00046 -0.00064 0.00098 0.00033 1.84253 R19 2.88439 0.00158 -0.00023 0.00074 0.00048 2.88487 R20 2.93000 -0.00011 -0.00046 0.00020 -0.00030 2.92970 R21 2.07661 -0.00036 0.00008 -0.00056 -0.00049 2.07612 R22 2.59645 -0.00116 0.00070 -0.00248 -0.00177 2.59468 R23 2.27588 0.00023 -0.00133 0.00257 0.00124 2.27712 R24 2.63448 0.00031 -0.00220 0.00548 0.00331 2.63780 R25 2.26137 -0.00064 -0.00006 -0.00034 -0.00039 2.26098 R26 2.87806 -0.00025 0.00031 -0.00048 -0.00015 2.87791 R27 2.06949 0.00017 0.00019 -0.00010 0.00009 2.06958 A1 1.95394 0.00000 0.00005 -0.00003 0.00002 1.95396 A2 1.94744 -0.00003 -0.00003 -0.00002 -0.00005 1.94740 A3 1.90920 -0.00006 -0.00061 0.00079 0.00018 1.90938 A4 1.87603 0.00004 -0.00001 0.00023 0.00023 1.87626 A5 1.88862 0.00003 0.00033 -0.00047 -0.00014 1.88849 A6 1.88641 0.00003 0.00031 -0.00057 -0.00026 1.88615 A7 1.98246 0.00014 -0.00039 0.00036 0.00000 1.98246 A8 1.99281 -0.00029 -0.00169 0.00386 0.00217 1.99498 A9 1.87010 0.00017 0.00170 -0.00237 -0.00067 1.86942 A10 1.92116 0.00038 -0.00052 -0.00058 -0.00112 1.92004 A11 1.87356 -0.00030 0.00091 0.00005 0.00096 1.87452 A12 1.81084 -0.00015 0.00032 -0.00183 -0.00151 1.80933 A13 2.08351 -0.00025 0.00015 -0.00034 -0.00020 2.08331 A14 2.07308 0.00015 0.00006 -0.00019 -0.00012 2.07296 A15 2.12651 0.00009 -0.00019 0.00049 0.00031 2.12682 A16 2.07133 0.00021 -0.00135 0.00034 -0.00103 2.07030 A17 2.14073 0.00009 0.00109 -0.00035 0.00077 2.14150 A18 2.06975 -0.00028 0.00051 -0.00023 0.00030 2.07005 A19 1.98051 -0.00077 -0.00008 0.00277 0.00277 1.98328 A20 1.90417 0.00037 -0.00280 0.00009 -0.00270 1.90147 A21 1.88140 -0.00020 0.00075 0.00315 0.00391 1.88531 A22 1.84238 -0.00091 -0.00414 0.00340 -0.00075 1.84163 A23 2.02681 0.00201 0.00668 -0.00933 -0.00265 2.02416 A24 1.81843 -0.00054 -0.00134 0.00005 -0.00130 1.81713 A25 2.01632 0.00114 0.00421 -0.00858 -0.00438 2.01194 A26 1.90130 -0.00009 0.00066 0.00126 0.00192 1.90322 A27 1.87478 -0.00053 -0.00080 0.00085 0.00004 1.87482 A28 1.95038 0.00031 -0.00411 0.01064 0.00654 1.95692 A29 1.84594 -0.00094 0.00050 -0.00410 -0.00360 1.84234 A30 1.86714 -0.00004 -0.00072 -0.00009 -0.00080 1.86634 A31 1.87535 -0.00067 -0.00345 0.00200 -0.00145 1.87389 A32 1.97925 0.00245 0.01019 -0.00780 0.00239 1.98164 A33 1.98009 -0.00080 -0.00199 0.00342 0.00139 1.98148 A34 1.90179 -0.00001 -0.00212 0.00194 -0.00015 1.90165 A35 1.80819 -0.00081 -0.00261 0.00525 0.00267 1.81086 A36 1.85160 -0.00081 -0.00302 -0.00034 -0.00339 1.84821 A37 1.93796 -0.00003 -0.00047 -0.00282 -0.00326 1.93470 A38 1.92614 0.00060 0.00418 -0.00508 -0.00106 1.92508 A39 2.25434 0.00097 0.00120 -0.00153 -0.00060 2.25373 A40 2.10026 -0.00148 -0.00531 0.00915 0.00358 2.10383 A41 1.94332 -0.00013 -0.00281 0.00491 0.00229 1.94561 A42 2.10572 -0.00046 -0.00227 0.00280 0.00012 2.10583 A43 1.91754 0.00008 0.00171 -0.00217 -0.00067 1.91687 A44 2.25881 0.00051 0.00032 0.00113 0.00103 2.25984 A45 1.97887 0.00036 0.00099 -0.00203 -0.00108 1.97779 A46 1.97846 -0.00084 -0.00426 0.00157 -0.00273 1.97573 A47 1.88129 -0.00024 -0.00010 -0.00050 -0.00056 1.88072 A48 1.81044 0.00061 0.00245 -0.00070 0.00181 1.81225 A49 1.95605 -0.00018 -0.00164 0.00097 -0.00069 1.95536 A50 1.85595 0.00030 0.00260 0.00095 0.00354 1.85950 D1 1.03201 0.00018 -0.00099 -0.00057 -0.00157 1.03044 D2 -1.19053 -0.00022 0.00158 -0.00351 -0.00193 -1.19246 D3 3.09799 0.00001 0.00104 -0.00186 -0.00082 3.09717 D4 3.13550 0.00021 -0.00099 -0.00030 -0.00129 3.13421 D5 0.91295 -0.00020 0.00158 -0.00324 -0.00165 0.91130 D6 -1.08170 0.00004 0.00104 -0.00159 -0.00055 -1.08225 D7 -1.06127 0.00018 -0.00103 -0.00050 -0.00153 -1.06281 D8 2.99936 -0.00022 0.00154 -0.00344 -0.00189 2.99747 D9 1.00471 0.00001 0.00100 -0.00179 -0.00079 1.00392 D10 -3.07386 -0.00060 0.00534 -0.01219 -0.00686 -3.08072 D11 0.08110 0.00002 0.00292 -0.00866 -0.00573 0.07537 D12 -0.81454 -0.00055 0.00226 -0.00710 -0.00484 -0.81939 D13 2.34042 0.00006 -0.00016 -0.00356 -0.00372 2.33670 D14 1.14534 -0.00070 0.00286 -0.00950 -0.00666 1.13868 D15 -1.98289 -0.00008 0.00044 -0.00597 -0.00554 -1.98842 D16 2.90429 -0.00005 -0.00055 0.01482 0.01429 2.91858 D17 0.84604 -0.00049 -0.00139 0.01607 0.01466 0.86069 D18 -1.20318 -0.00022 -0.00205 0.01430 0.01224 -1.19094 D19 0.65058 -0.00033 0.00184 0.01161 0.01345 0.66403 D20 -1.40768 -0.00078 0.00100 0.01286 0.01382 -1.39386 D21 2.82629 -0.00050 0.00033 0.01109 0.01140 2.83769 D22 -1.34955 -0.00008 0.00085 0.01274 0.01361 -1.33594 D23 2.87538 -0.00052 0.00001 0.01399 0.01398 2.88936 D24 0.82616 -0.00025 -0.00065 0.01223 0.01156 0.83772 D25 0.03929 0.00054 -0.00535 0.00564 0.00030 0.03959 D26 3.12374 0.00089 0.00045 0.00064 0.00110 3.12484 D27 -3.11610 -0.00010 -0.00285 0.00198 -0.00087 -3.11696 D28 -0.03165 0.00025 0.00295 -0.00302 -0.00007 -0.03171 D29 3.10540 0.00170 0.01489 -0.01623 -0.00131 3.10409 D30 -1.12911 0.00033 0.00784 -0.01021 -0.00235 -1.13147 D31 0.83536 -0.00023 0.00529 -0.00850 -0.00322 0.83214 D32 0.01859 0.00135 0.00932 -0.01144 -0.00210 0.01650 D33 2.06727 -0.00002 0.00226 -0.00541 -0.00314 2.06413 D34 -2.25145 -0.00058 -0.00028 -0.00371 -0.00401 -2.25545 D35 -0.78971 0.00063 -0.01280 0.05125 0.03845 -0.75126 D36 -3.00145 -0.00062 -0.01109 0.04246 0.03138 -2.97007 D37 1.26512 -0.00024 -0.01016 0.04147 0.03131 1.29643 D38 -2.87405 0.00121 -0.00666 0.04734 0.04070 -2.83335 D39 1.19740 -0.00004 -0.00495 0.03855 0.03362 1.23102 D40 -0.81922 0.00034 -0.00402 0.03756 0.03356 -0.78566 D41 1.40492 0.00142 -0.00575 0.04998 0.04421 1.44913 D42 -0.80682 0.00017 -0.00404 0.04119 0.03714 -0.76968 D43 -2.82344 0.00055 -0.00311 0.04020 0.03707 -2.78637 D44 1.15155 -0.00025 0.00167 0.01656 0.01827 1.16981 D45 -0.90521 -0.00038 -0.00083 0.01286 0.01203 -0.89318 D46 -3.07379 0.00024 0.00276 0.01263 0.01540 -3.05839 D47 -1.09236 -0.00063 -0.00437 0.01747 0.01313 -1.07923 D48 3.13406 -0.00075 -0.00687 0.01377 0.00690 3.14097 D49 0.96549 -0.00014 -0.00328 0.01353 0.01027 0.97575 D50 -3.11009 -0.00018 -0.00182 0.01807 0.01627 -3.09382 D51 1.11634 -0.00031 -0.00432 0.01437 0.01004 1.12638 D52 -1.05224 0.00031 -0.00073 0.01413 0.01341 -1.03883 D53 -1.11988 -0.00109 0.00680 -0.03657 -0.02977 -1.14965 D54 1.06682 -0.00000 0.00761 -0.03269 -0.02507 1.04175 D55 3.09245 -0.00043 0.00497 -0.02976 -0.02480 3.06765 D56 -2.30849 0.00137 0.00658 0.00254 0.00914 -2.29935 D57 0.90948 -0.00004 0.00571 -0.03727 -0.03151 0.87797 D58 -0.15430 0.00124 0.00823 0.00583 0.01407 -0.14023 D59 3.06367 -0.00017 0.00737 -0.03398 -0.02658 3.03709 D60 1.88793 0.00051 0.00532 0.00487 0.01018 1.89811 D61 -1.17729 -0.00091 0.00446 -0.03494 -0.03046 -1.20775 D62 0.17708 0.00078 -0.00302 -0.01417 -0.01718 0.15990 D63 2.33058 0.00036 -0.00604 -0.01389 -0.01994 2.31064 D64 -1.95763 0.00097 -0.00237 -0.01273 -0.01510 -1.97273 D65 -1.97655 -0.00123 -0.01265 -0.01009 -0.02277 -1.99932 D66 0.17694 -0.00164 -0.01567 -0.00980 -0.02552 0.15142 D67 2.17192 -0.00104 -0.01201 -0.00865 -0.02068 2.15123 D68 2.32591 0.00015 -0.00761 -0.01124 -0.01885 2.30706 D69 -1.80378 -0.00027 -0.01063 -0.01095 -0.02161 -1.82538 D70 0.19120 0.00033 -0.00697 -0.00980 -0.01677 0.17443 D71 0.06236 -0.00026 0.00365 0.00147 0.00516 0.06752 D72 3.13535 0.00112 0.00469 0.03677 0.04158 -3.10625 D73 -3.12600 0.00180 0.03025 0.02757 0.05781 -3.06819 D74 0.06175 -0.00085 -0.01434 -0.00883 -0.02322 0.03853 D75 2.00007 0.00185 0.01887 0.01013 0.02890 2.02897 D76 -0.15369 0.00148 0.01846 0.01221 0.03058 -0.12311 D77 -2.21917 0.00128 0.01802 0.01102 0.02896 -2.19021 D78 -1.09012 -0.00106 -0.03091 -0.03046 -0.06137 -1.15150 D79 3.03930 -0.00143 -0.03131 -0.02839 -0.05970 2.97960 D80 0.97382 -0.00163 -0.03176 -0.02957 -0.06132 0.91250 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.087747 0.001800 NO RMS Displacement 0.016675 0.001200 NO Predicted change in Energy=-4.211385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031363 0.031720 -0.007768 2 6 0 0.015538 0.002591 1.525225 3 6 0 1.395601 -0.042793 2.144230 4 6 0 1.515651 -0.142224 3.472580 5 6 0 0.259478 -0.258314 4.306822 6 6 0 0.532844 -0.419277 5.818949 7 8 0 1.572449 -1.310757 6.150880 8 1 0 1.286786 -2.203663 5.882942 9 1 0 -0.412138 -0.673191 6.330997 10 1 0 0.850140 0.557291 6.200624 11 1 0 -0.322398 0.673816 4.209686 12 6 0 -0.650953 -1.343785 3.658636 13 6 0 -0.069941 -2.753300 3.737502 14 8 0 -0.136991 -3.365507 2.510323 15 6 0 -0.632002 -2.499724 1.533689 16 8 0 -0.829268 -2.886583 0.418820 17 6 0 -0.888429 -1.127303 2.141971 18 1 0 -1.931748 -0.878259 1.920902 19 8 0 0.369422 -3.342376 4.692476 20 1 0 -1.604851 -1.380681 4.202438 21 1 0 2.478424 -0.194333 3.972388 22 1 0 2.264392 0.020541 1.492207 23 1 0 -0.466228 0.934321 1.862162 24 1 0 0.535804 -0.842102 -0.427858 25 1 0 -0.982291 0.056722 -0.420447 26 1 0 0.559537 0.928892 -0.349284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533351 0.000000 3 C 2.549076 1.513208 0.000000 4 C 3.787636 2.462418 1.337465 0.000000 5 C 4.330340 2.804436 2.452352 1.512418 0.000000 6 C 5.865621 4.345302 3.793369 2.558929 1.545045 7 O 6.488923 5.054259 4.206216 2.922667 2.496413 8 H 6.424444 5.047110 4.319626 3.179898 2.706270 9 H 6.393241 4.871862 4.603732 3.488387 2.172665 10 H 6.284166 4.781591 4.136661 2.893864 2.144896 11 H 4.280695 2.787666 2.780496 2.141885 1.103123 12 C 3.974931 2.609287 2.859088 2.484459 1.557971 13 C 4.668366 3.535026 3.468887 3.066269 2.580232 14 O 4.232053 3.512515 3.677402 3.747895 3.610989 15 C 3.037161 2.584755 3.243522 3.732227 3.675448 16 O 3.072320 3.207047 4.001777 4.728172 4.817647 17 C 2.609737 1.572957 2.528430 2.918990 2.599887 18 H 2.898556 2.173564 3.437896 3.851495 3.298244 19 O 5.795782 4.620120 4.293465 3.611503 3.110024 20 H 4.732642 3.421487 3.876709 3.435696 2.178606 21 H 4.677697 3.477527 2.130172 1.086027 2.244919 22 H 2.690068 2.249167 1.088091 2.123437 3.466915 23 H 2.135163 1.101702 2.121490 2.771325 2.815207 24 H 1.092933 2.190597 2.827327 4.082076 4.778531 25 H 1.094725 2.187289 3.498834 4.629790 4.897786 26 H 1.095683 2.160498 2.803710 4.082657 4.814439 6 7 8 9 10 6 C 0.000000 7 O 1.409146 0.000000 8 H 1.938184 0.975026 0.000000 9 H 1.104380 2.092252 2.330116 0.000000 10 H 1.095462 2.003448 2.813263 1.767605 0.000000 11 H 2.125092 3.361131 3.697180 2.514447 2.313494 12 C 2.631168 3.340043 3.072744 2.765546 3.511277 13 C 3.184876 3.256190 2.597253 3.342181 4.227710 14 O 4.480620 4.516397 3.840778 4.682075 5.475499 15 C 4.903935 5.252780 4.762919 5.137969 5.772552 16 O 6.091334 6.411551 5.899211 6.326685 6.936132 17 C 4.005182 4.707539 4.459257 4.240403 4.725795 18 H 4.634614 5.509915 5.273842 4.669070 5.302426 19 O 3.136902 2.775192 1.885585 3.228023 4.208681 20 H 2.847305 3.727808 3.444264 2.540447 3.711531 21 H 2.691778 2.610176 3.017884 3.761342 2.860294 22 H 4.681068 4.894320 5.018102 5.573058 4.945442 23 H 4.299597 5.252588 5.393206 4.749475 4.549420 24 H 6.261101 6.676380 6.499539 6.827097 6.781878 25 H 6.438344 7.181854 7.070414 6.814679 6.888175 26 H 6.313903 6.949399 7.013019 6.938082 6.566874 11 12 13 14 15 11 H 0.000000 12 C 2.117149 0.000000 13 C 3.468691 1.526607 0.000000 14 O 4.386153 2.381205 1.373048 0.000000 15 C 4.162712 2.419081 2.288450 1.395862 0.000000 16 O 5.225326 3.592830 3.407051 2.254551 1.196457 17 C 2.799977 1.550332 2.420642 2.389539 1.522924 18 H 3.199606 2.208363 3.206577 3.123294 2.113863 19 O 4.103839 2.470699 1.205000 2.240263 3.419188 20 H 2.421920 1.098638 2.110971 2.992892 3.053017 21 H 2.941869 3.348534 3.619068 4.362840 4.575678 22 H 3.808273 3.879952 4.264347 4.274169 3.839603 23 H 2.366310 2.907096 4.156019 4.360852 3.453699 24 H 4.953921 4.284799 4.622751 3.931047 2.821196 25 H 4.717457 4.325520 5.100701 4.584277 3.236784 26 H 4.650493 4.763797 5.536841 5.206186 4.089103 16 17 18 19 20 16 O 0.000000 17 C 2.463293 0.000000 18 H 2.739539 1.095175 0.000000 19 O 4.461921 3.604693 4.364501 0.000000 20 H 4.145484 2.196129 2.358961 2.825976 0.000000 21 H 5.551296 3.944181 4.911819 3.857018 4.258343 22 H 4.378842 3.417604 4.312680 5.014164 4.927455 23 H 4.100530 2.122933 2.331662 5.196068 3.483187 24 H 2.600035 2.951915 3.406874 5.700602 5.129533 25 H 3.064446 2.824308 2.693989 6.286730 4.881063 26 H 4.132386 3.539901 3.824401 6.610538 5.544085 21 22 23 24 25 21 H 0.000000 22 H 2.498656 0.000000 23 H 3.794455 2.903127 0.000000 24 H 4.853405 2.723750 3.066584 0.000000 25 H 5.597908 3.768355 2.499361 1.764243 0.000000 26 H 4.860104 2.668842 2.437769 1.772895 1.772844 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 2.976590 -1.519726 -0.131946 2 6 0 1.493459 -1.367028 0.226062 3 6 0 0.558148 -1.682312 -0.920929 4 6 0 -0.759121 -1.518805 -0.756971 5 6 0 -1.262875 -0.972261 0.560196 6 6 0 -2.795350 -0.780960 0.605920 7 8 0 -3.365518 -0.212627 -0.550627 8 1 0 -3.032019 0.700907 -0.620708 9 1 0 -3.061452 -0.220244 1.519398 10 1 0 -3.247257 -1.774568 0.698436 11 1 0 -1.031794 -1.695897 1.360092 12 6 0 -0.407918 0.279096 0.921345 13 6 0 -0.618807 1.456158 -0.027644 14 8 0 0.590819 1.962633 -0.434518 15 6 0 1.654301 1.207543 0.062749 16 8 0 2.785527 1.546646 -0.129204 17 6 0 1.119982 0.023984 0.858356 18 1 0 1.586549 0.077223 1.847744 19 8 0 -1.649078 1.962459 -0.394014 20 1 0 -0.703686 0.638273 1.916593 21 1 0 -1.477462 -1.713951 -1.547768 22 1 0 0.979434 -2.050053 -1.854325 23 1 0 1.279156 -2.085752 1.033068 24 1 0 3.265777 -0.869361 -0.961342 25 1 0 3.622891 -1.276922 0.717621 26 1 0 3.175409 -2.556678 -0.424729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502166 0.6203028 0.4589169 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 952.5561183931 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= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.002071 -0.000543 -0.000529 Ang= 0.25 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) = -689.175723560 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.000272198 -0.000314262 0.000285065 2 6 -0.000325216 0.000407426 0.000057157 3 6 -0.000309815 0.000084343 0.000233543 4 6 -0.000345425 -0.000198674 0.000252170 5 6 0.000579667 0.000053895 -0.000985350 6 6 -0.000232503 -0.000130874 0.000457496 7 8 0.000717280 0.000144886 -0.000114482 8 1 -0.000698395 0.000799925 0.000629565 9 1 0.000512453 -0.000093811 -0.000082075 10 1 -0.000084921 0.000031516 0.000219829 11 1 0.000102112 0.000152284 -0.000023122 12 6 0.000598690 0.000219708 0.000244188 13 6 -0.000031272 0.000031965 -0.001087904 14 8 0.001226737 -0.000771968 0.000359255 15 6 -0.003534813 -0.000010735 0.000049292 16 8 0.001578804 0.000433805 0.000375954 17 6 0.001353669 -0.000071001 0.000354130 18 1 0.000063140 -0.000141247 -0.000130187 19 8 -0.000775419 -0.000503690 -0.001164410 20 1 0.000030419 0.000177110 -0.000190030 21 1 -0.000153450 0.000186318 0.000167184 22 1 0.000028596 -0.000075023 0.000068322 23 1 -0.000086461 -0.000039203 0.000067414 24 1 0.000111324 -0.000308220 -0.000104400 25 1 -0.000059410 0.000014457 0.000010400 26 1 0.000006409 -0.000078929 0.000050996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534813 RMS 0.000606240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499261 RMS 0.000455053 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.93D-04 DEPred=-4.21D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.4270D+00 6.2813D-01 Trust test= 6.96D-01 RLast= 2.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00325 0.00336 0.00358 0.00735 0.01062 Eigenvalues --- 0.01134 0.01264 0.01332 0.01769 0.02142 Eigenvalues --- 0.02884 0.03394 0.03633 0.03903 0.04476 Eigenvalues --- 0.04603 0.04700 0.04763 0.05140 0.05381 Eigenvalues --- 0.05607 0.05621 0.05916 0.06210 0.06382 Eigenvalues --- 0.06643 0.07851 0.10043 0.11878 0.14000 Eigenvalues --- 0.14295 0.15542 0.15876 0.15988 0.16000 Eigenvalues --- 0.16000 0.16009 0.16059 0.18021 0.19257 Eigenvalues --- 0.20748 0.23030 0.23527 0.24662 0.24833 Eigenvalues --- 0.25320 0.26477 0.27971 0.28498 0.29127 Eigenvalues --- 0.29144 0.29650 0.30678 0.33148 0.33474 Eigenvalues --- 0.33543 0.34108 0.34152 0.34270 0.34292 Eigenvalues --- 0.34438 0.34726 0.35026 0.35042 0.39056 Eigenvalues --- 0.42270 0.43658 0.47860 0.53687 0.54226 Eigenvalues --- 1.04574 1.06225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.82401373D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81885 0.18115 Iteration 1 RMS(Cart)= 0.00697865 RMS(Int)= 0.00004859 Iteration 2 RMS(Cart)= 0.00004391 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89761 -0.00026 -0.00003 -0.00049 -0.00052 2.89709 R2 2.06534 0.00034 0.00003 0.00047 0.00051 2.06585 R3 2.06873 0.00005 -0.00000 0.00009 0.00008 2.06881 R4 2.07054 -0.00008 -0.00001 -0.00011 -0.00012 2.07042 R5 2.85955 -0.00019 0.00003 0.00038 0.00041 2.85996 R6 2.97246 -0.00100 -0.00016 -0.00114 -0.00131 2.97115 R7 2.08192 0.00003 0.00001 -0.00001 -0.00000 2.08191 R8 2.52744 -0.00014 0.00005 -0.00004 0.00000 2.52745 R9 2.05619 -0.00002 -0.00001 -0.00003 -0.00004 2.05615 R10 2.85806 -0.00072 -0.00028 -0.00193 -0.00221 2.85584 R11 2.05229 -0.00007 0.00005 -0.00023 -0.00018 2.05211 R12 2.91971 0.00105 -0.00014 0.00061 0.00047 2.92018 R13 2.08460 0.00008 0.00018 0.00024 0.00043 2.08503 R14 2.94414 0.00123 -0.00019 0.00016 -0.00003 2.94411 R15 2.66290 -0.00046 -0.00030 0.00027 -0.00003 2.66287 R16 2.08698 -0.00046 -0.00004 -0.00083 -0.00087 2.08611 R17 2.07012 0.00008 0.00015 -0.00000 0.00015 2.07027 R18 1.84253 -0.00070 -0.00006 -0.00053 -0.00059 1.84195 R19 2.88487 0.00090 -0.00009 0.00063 0.00056 2.88543 R20 2.92970 -0.00040 0.00005 -0.00160 -0.00153 2.92817 R21 2.07612 -0.00013 0.00009 -0.00030 -0.00021 2.07591 R22 2.59468 -0.00067 0.00032 -0.00080 -0.00049 2.59420 R23 2.27712 -0.00096 -0.00023 -0.00018 -0.00040 2.27672 R24 2.63780 -0.00018 -0.00060 0.00117 0.00056 2.63835 R25 2.26098 -0.00075 0.00007 -0.00056 -0.00049 2.26049 R26 2.87791 -0.00038 0.00003 -0.00087 -0.00085 2.87706 R27 2.06958 -0.00007 -0.00002 -0.00003 -0.00004 2.06954 A1 1.95396 -0.00003 -0.00000 -0.00006 -0.00006 1.95390 A2 1.94740 -0.00003 0.00001 -0.00010 -0.00010 1.94730 A3 1.90938 -0.00002 -0.00003 -0.00015 -0.00018 1.90919 A4 1.87626 0.00002 -0.00004 0.00009 0.00005 1.87630 A5 1.88849 0.00003 0.00002 0.00012 0.00014 1.88863 A6 1.88615 0.00004 0.00005 0.00012 0.00017 1.88632 A7 1.98246 0.00047 -0.00000 -0.00010 -0.00011 1.98235 A8 1.99498 -0.00096 -0.00039 -0.00240 -0.00279 1.99219 A9 1.86942 0.00029 0.00012 0.00170 0.00182 1.87124 A10 1.92004 0.00031 0.00020 0.00008 0.00028 1.92032 A11 1.87452 -0.00032 -0.00017 0.00111 0.00094 1.87545 A12 1.80933 0.00020 0.00027 -0.00007 0.00020 1.80953 A13 2.08331 -0.00010 0.00004 0.00096 0.00100 2.08431 A14 2.07296 0.00013 0.00002 -0.00039 -0.00037 2.07260 A15 2.12682 -0.00003 -0.00006 -0.00056 -0.00061 2.12620 A16 2.07030 0.00009 0.00019 -0.00154 -0.00135 2.06895 A17 2.14150 0.00018 -0.00014 0.00171 0.00157 2.14307 A18 2.07005 -0.00026 -0.00005 -0.00006 -0.00012 2.06994 A19 1.98328 -0.00054 -0.00050 0.00197 0.00146 1.98474 A20 1.90147 0.00028 0.00049 -0.00279 -0.00230 1.89917 A21 1.88531 -0.00029 -0.00071 0.00120 0.00049 1.88580 A22 1.84163 -0.00051 0.00014 -0.00173 -0.00160 1.84004 A23 2.02416 0.00135 0.00048 0.00126 0.00174 2.02589 A24 1.81713 -0.00031 0.00024 -0.00058 -0.00034 1.81678 A25 2.01194 0.00103 0.00079 -0.00128 -0.00048 2.01146 A26 1.90322 0.00011 -0.00035 0.00210 0.00175 1.90497 A27 1.87482 -0.00032 -0.00001 0.00037 0.00037 1.87519 A28 1.95692 -0.00055 -0.00118 -0.00001 -0.00120 1.95573 A29 1.84234 -0.00036 0.00065 -0.00054 0.00011 1.84245 A30 1.86634 0.00001 0.00015 -0.00072 -0.00058 1.86576 A31 1.87389 -0.00128 0.00026 -0.00602 -0.00576 1.86813 A32 1.98164 0.00121 -0.00043 0.00555 0.00511 1.98675 A33 1.98148 -0.00003 -0.00025 -0.00093 -0.00118 1.98030 A34 1.90165 -0.00026 0.00003 -0.00057 -0.00055 1.90109 A35 1.81086 -0.00092 -0.00048 -0.00120 -0.00168 1.80918 A36 1.84821 0.00010 0.00061 -0.00018 0.00043 1.84864 A37 1.93470 -0.00010 0.00059 -0.00270 -0.00211 1.93258 A38 1.92508 0.00088 0.00019 0.00196 0.00218 1.92726 A39 2.25373 0.00062 0.00011 -0.00080 -0.00066 2.25308 A40 2.10383 -0.00150 -0.00065 -0.00120 -0.00182 2.10202 A41 1.94561 -0.00072 -0.00041 -0.00130 -0.00176 1.94385 A42 2.10583 -0.00047 -0.00002 -0.00090 -0.00078 2.10505 A43 1.91687 0.00039 0.00012 -0.00015 0.00005 1.91692 A44 2.25984 0.00010 -0.00019 0.00135 0.00130 2.26114 A45 1.97779 -0.00011 0.00019 0.00074 0.00093 1.97873 A46 1.97573 -0.00005 0.00049 -0.00199 -0.00150 1.97423 A47 1.88072 -0.00009 0.00010 -0.00099 -0.00089 1.87983 A48 1.81225 0.00041 -0.00033 0.00174 0.00141 1.81366 A49 1.95536 0.00020 0.00012 0.00041 0.00054 1.95590 A50 1.85950 -0.00037 -0.00064 0.00011 -0.00053 1.85897 D1 1.03044 0.00002 0.00028 0.00147 0.00175 1.03220 D2 -1.19246 -0.00000 0.00035 0.00360 0.00394 -1.18852 D3 3.09717 0.00009 0.00015 0.00391 0.00406 3.10123 D4 3.13421 -0.00000 0.00023 0.00147 0.00170 3.13591 D5 0.91130 -0.00002 0.00030 0.00360 0.00390 0.91520 D6 -1.08225 0.00007 0.00010 0.00391 0.00401 -1.07824 D7 -1.06281 0.00001 0.00028 0.00146 0.00174 -1.06107 D8 2.99747 -0.00001 0.00034 0.00359 0.00393 3.00140 D9 1.00392 0.00008 0.00014 0.00390 0.00404 1.00796 D10 -3.08072 0.00023 0.00124 0.00478 0.00602 -3.07470 D11 0.07537 0.00039 0.00104 0.00347 0.00451 0.07988 D12 -0.81939 -0.00042 0.00088 0.00146 0.00234 -0.81705 D13 2.33670 -0.00025 0.00067 0.00016 0.00083 2.33754 D14 1.13868 -0.00020 0.00121 0.00199 0.00320 1.14188 D15 -1.98842 -0.00003 0.00100 0.00069 0.00170 -1.98673 D16 2.91858 -0.00006 -0.00259 -0.00404 -0.00663 2.91195 D17 0.86069 -0.00048 -0.00265 -0.00541 -0.00806 0.85263 D18 -1.19094 0.00006 -0.00222 -0.00374 -0.00595 -1.19689 D19 0.66403 -0.00019 -0.00244 -0.00196 -0.00439 0.65964 D20 -1.39386 -0.00061 -0.00250 -0.00333 -0.00582 -1.39969 D21 2.83769 -0.00007 -0.00207 -0.00165 -0.00372 2.83397 D22 -1.33594 -0.00006 -0.00247 -0.00323 -0.00570 -1.34163 D23 2.88936 -0.00048 -0.00253 -0.00460 -0.00713 2.88223 D24 0.83772 0.00006 -0.00209 -0.00293 -0.00502 0.83271 D25 0.03959 0.00022 -0.00005 -0.00066 -0.00071 0.03888 D26 3.12484 0.00034 -0.00020 0.00172 0.00152 3.12636 D27 -3.11696 0.00005 0.00016 0.00069 0.00085 -3.11612 D28 -0.03171 0.00017 0.00001 0.00307 0.00308 -0.02864 D29 3.10409 0.00084 0.00024 0.00500 0.00523 3.10932 D30 -1.13147 0.00006 0.00043 0.00216 0.00259 -1.12888 D31 0.83214 -0.00031 0.00058 0.00071 0.00130 0.83343 D32 0.01650 0.00070 0.00038 0.00266 0.00304 0.01953 D33 2.06413 -0.00008 0.00057 -0.00018 0.00039 2.06452 D34 -2.25545 -0.00044 0.00073 -0.00163 -0.00090 -2.25635 D35 -0.75126 -0.00006 -0.00697 0.00206 -0.00490 -0.75616 D36 -2.97007 -0.00022 -0.00568 0.00130 -0.00439 -2.97446 D37 1.29643 -0.00012 -0.00567 0.00088 -0.00480 1.29164 D38 -2.83335 0.00024 -0.00737 0.00553 -0.00185 -2.83520 D39 1.23102 0.00007 -0.00609 0.00476 -0.00133 1.22969 D40 -0.78566 0.00018 -0.00608 0.00434 -0.00174 -0.78740 D41 1.44913 0.00024 -0.00801 0.00672 -0.00128 1.44785 D42 -0.76968 0.00007 -0.00673 0.00596 -0.00076 -0.77045 D43 -2.78637 0.00018 -0.00672 0.00554 -0.00118 -2.78754 D44 1.16981 -0.00059 -0.00331 0.00033 -0.00298 1.16683 D45 -0.89318 -0.00024 -0.00218 -0.00146 -0.00364 -0.89682 D46 -3.05839 0.00011 -0.00279 0.00315 0.00036 -3.05803 D47 -1.07923 -0.00068 -0.00238 -0.00447 -0.00685 -1.08608 D48 3.14097 -0.00033 -0.00125 -0.00625 -0.00751 3.13346 D49 0.97575 0.00002 -0.00186 -0.00165 -0.00351 0.97224 D50 -3.09382 -0.00055 -0.00295 -0.00261 -0.00555 -3.09937 D51 1.12638 -0.00020 -0.00182 -0.00439 -0.00621 1.12017 D52 -1.03883 0.00015 -0.00243 0.00021 -0.00222 -1.04105 D53 -1.14965 -0.00063 0.00539 -0.02480 -0.01941 -1.16906 D54 1.04175 -0.00009 0.00454 -0.02297 -0.01843 1.02332 D55 3.06765 -0.00058 0.00449 -0.02416 -0.01967 3.04798 D56 -2.29935 0.00035 -0.00166 0.00561 0.00396 -2.29539 D57 0.87797 0.00040 0.00571 0.00700 0.01270 0.89067 D58 -0.14023 0.00038 -0.00255 0.00688 0.00433 -0.13590 D59 3.03709 0.00043 0.00482 0.00826 0.01308 3.05017 D60 1.89811 -0.00009 -0.00184 0.00325 0.00140 1.89952 D61 -1.20775 -0.00004 0.00552 0.00463 0.01015 -1.19760 D62 0.15990 0.00041 0.00311 0.00103 0.00414 0.16404 D63 2.31064 0.00057 0.00361 0.00018 0.00379 2.31443 D64 -1.97273 0.00046 0.00274 0.00147 0.00420 -1.96852 D65 -1.99932 -0.00043 0.00412 -0.00447 -0.00034 -1.99966 D66 0.15142 -0.00028 0.00462 -0.00532 -0.00069 0.15072 D67 2.15123 -0.00039 0.00375 -0.00403 -0.00028 2.15095 D68 2.30706 -0.00003 0.00341 -0.00248 0.00093 2.30800 D69 -1.82538 0.00012 0.00391 -0.00333 0.00058 -1.82480 D70 0.17443 0.00001 0.00304 -0.00204 0.00100 0.17543 D71 0.06752 -0.00039 -0.00093 -0.00571 -0.00664 0.06087 D72 -3.10625 -0.00038 -0.00753 -0.00696 -0.01450 -3.12075 D73 -3.06819 -0.00050 -0.01047 -0.00620 -0.01664 -3.08483 D74 0.03853 0.00026 0.00421 0.00201 0.00620 0.04473 D75 2.02897 0.00005 -0.00524 0.00320 -0.00204 2.02693 D76 -0.12311 -0.00006 -0.00554 0.00226 -0.00327 -0.12639 D77 -2.19021 -0.00032 -0.00525 0.00092 -0.00432 -2.19454 D78 -1.15150 0.00088 0.01112 0.01228 0.02341 -1.12809 D79 2.97960 0.00076 0.01081 0.01135 0.02217 3.00177 D80 0.91250 0.00050 0.01111 0.01001 0.02112 0.93363 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.040991 0.001800 NO RMS Displacement 0.006980 0.001200 NO Predicted change in Energy=-9.164098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028556 0.026735 -0.006181 2 6 0 0.014059 0.003655 1.526649 3 6 0 1.394891 -0.040499 2.144558 4 6 0 1.517504 -0.141794 3.472536 5 6 0 0.262828 -0.260159 4.306590 6 6 0 0.534766 -0.415981 5.819766 7 8 0 1.573098 -1.307624 6.155152 8 1 0 1.274410 -2.200987 5.904633 9 1 0 -0.409530 -0.667363 6.333338 10 1 0 0.852882 0.561524 6.198577 11 1 0 -0.319553 0.671716 4.207493 12 6 0 -0.646675 -1.346634 3.658823 13 6 0 -0.068041 -2.757881 3.729539 14 8 0 -0.134763 -3.365149 2.500178 15 6 0 -0.636168 -2.495670 1.529687 16 8 0 -0.818358 -2.873180 0.409337 17 6 0 -0.888587 -1.125833 2.144312 18 1 0 -1.932076 -0.874558 1.926710 19 8 0 0.362493 -3.355536 4.682932 20 1 0 -1.599964 -1.384204 4.203421 21 1 0 2.480408 -0.191783 3.972099 22 1 0 2.262805 0.023830 1.491503 23 1 0 -0.468512 0.935464 1.862213 24 1 0 0.530456 -0.850283 -0.423340 25 1 0 -0.985486 0.052731 -0.417959 26 1 0 0.558753 0.921185 -0.351477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533073 0.000000 3 C 2.548935 1.513425 0.000000 4 C 3.787722 2.463326 1.337468 0.000000 5 C 4.328647 2.803489 2.450346 1.511247 0.000000 6 C 5.864632 4.344891 3.793146 2.559383 1.545294 7 O 6.490620 5.056985 4.209778 2.925522 2.496232 8 H 6.438371 5.061193 4.338247 3.196008 2.709955 9 H 6.392432 4.871750 4.603777 3.489107 2.173842 10 H 6.282081 4.779305 4.134160 2.892694 2.145447 11 H 4.276942 2.782899 2.775297 2.139331 1.103349 12 C 3.971692 2.608834 2.857792 2.483951 1.557955 13 C 4.660367 3.533489 3.469365 3.069839 2.584778 14 O 4.220591 3.509808 3.676901 3.750398 3.614162 15 C 3.027090 2.582524 3.245170 3.735464 3.676532 16 O 3.049496 3.196481 3.991684 4.722278 4.815125 17 C 2.606565 1.572266 2.528284 2.919209 2.598190 18 H 2.896976 2.172268 3.436832 3.850470 3.295287 19 O 5.791291 4.622521 4.301007 3.623154 3.119764 20 H 4.729015 3.419990 3.874741 3.434586 2.178099 21 H 4.678252 3.478692 2.130996 1.085931 2.243706 22 H 2.689784 2.249111 1.088069 2.123063 3.464862 23 H 2.136296 1.101701 2.122379 2.774506 2.817685 24 H 1.093200 2.190511 2.827914 4.080940 4.774108 25 H 1.094768 2.187007 3.498768 4.630200 4.896687 26 H 1.095619 2.160072 2.802527 4.083161 4.814637 6 7 8 9 10 6 C 0.000000 7 O 1.409129 0.000000 8 H 1.934043 0.974716 0.000000 9 H 1.103922 2.091052 2.317638 0.000000 10 H 1.095541 2.003574 2.809903 1.766920 0.000000 11 H 2.124234 3.360549 3.697759 2.514049 2.313258 12 C 2.632792 3.340744 3.076386 2.769598 3.512846 13 C 3.196391 3.268054 2.615978 3.356582 4.238242 14 O 4.490604 4.528690 3.864111 4.695387 5.483827 15 C 4.909274 5.261866 4.783022 5.144815 5.776005 16 O 6.094384 6.417509 5.918598 6.334553 6.935816 17 C 4.004845 4.709541 4.469287 4.241182 4.724082 18 H 4.631575 5.509402 5.278716 4.666845 5.297846 19 O 3.156430 2.797667 1.912362 3.247481 4.228595 20 H 2.847297 3.726049 3.438500 2.543136 3.712541 21 H 2.692519 2.614198 3.037436 3.762095 2.858936 22 H 4.681177 4.898784 5.040085 5.573373 4.943030 23 H 4.300604 5.256324 5.405207 4.750104 4.548623 24 H 6.258196 6.676288 6.513150 6.824202 6.778418 25 H 6.437396 7.183502 7.082482 6.813976 6.886002 26 H 6.314494 6.952173 7.028446 6.938862 6.566512 11 12 13 14 15 11 H 0.000000 12 C 2.117022 0.000000 13 C 3.471863 1.526904 0.000000 14 O 4.386953 2.383048 1.372791 0.000000 15 C 4.159714 2.419424 2.287110 1.396157 0.000000 16 O 5.219300 3.594298 3.405879 2.254097 1.196199 17 C 2.794941 1.549522 2.418640 2.389441 1.522476 18 H 3.192673 2.208014 3.204953 3.124459 2.113056 19 O 4.112175 2.470407 1.204786 2.238699 3.417550 20 H 2.422040 1.098526 2.111478 2.995329 3.051739 21 H 2.939527 3.348204 3.624677 4.367599 4.581082 22 H 3.803280 3.878211 4.263750 4.272112 3.841013 23 H 2.364760 2.909900 4.157893 4.360466 3.451284 24 H 4.948092 4.277389 4.609071 3.913314 2.807601 25 H 4.713960 4.323559 5.093425 4.573965 3.226406 26 H 4.649502 4.762202 5.530198 5.194764 4.079401 16 17 18 19 20 16 O 0.000000 17 C 2.463391 0.000000 18 H 2.745411 1.095152 0.000000 19 O 4.459899 3.602967 4.360856 0.000000 20 H 4.150065 2.193797 2.356576 2.822644 0.000000 21 H 5.546623 3.945045 4.911192 3.873006 4.257325 22 H 4.365469 3.417478 4.312021 5.021605 4.925246 23 H 4.091334 2.122495 2.328595 5.201895 3.484580 24 H 2.569973 2.946599 3.404025 5.690213 5.121590 25 H 3.045210 2.821991 2.693208 6.281116 4.878475 26 H 4.107613 3.537519 3.823487 6.608642 5.542741 21 22 23 24 25 21 H 0.000000 22 H 2.499440 0.000000 23 H 3.797161 2.903205 0.000000 24 H 4.853434 2.726120 3.067668 0.000000 25 H 5.598644 3.768060 2.499133 1.764524 0.000000 26 H 4.860532 2.665636 2.440472 1.773152 1.772938 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 2.972524 -1.516411 -0.130247 2 6 0 1.489185 -1.368844 0.227860 3 6 0 0.554951 -1.683044 -0.920591 4 6 0 -0.762473 -1.517408 -0.760036 5 6 0 -1.266441 -0.970470 0.555540 6 6 0 -2.799440 -0.782043 0.603945 7 8 0 -3.371525 -0.210705 -0.550150 8 1 0 -3.050786 0.708216 -0.602901 9 1 0 -3.067045 -0.224820 1.518567 10 1 0 -3.249844 -1.776671 0.693736 11 1 0 -1.034453 -1.695223 1.354473 12 6 0 -0.410986 0.280216 0.917765 13 6 0 -0.611724 1.460519 -0.029876 14 8 0 0.600622 1.961337 -0.434787 15 6 0 1.658663 1.203295 0.070363 16 8 0 2.791932 1.527732 -0.132951 17 6 0 1.115641 0.020967 0.861034 18 1 0 1.578469 0.070543 1.852342 19 8 0 -1.637574 1.979036 -0.390821 20 1 0 -0.707760 0.638836 1.912790 21 1 0 -1.480456 -1.712786 -1.550970 22 1 0 0.977498 -2.050690 -1.853429 23 1 0 1.275293 -2.088418 1.034216 24 1 0 3.260560 -0.861166 -0.956550 25 1 0 3.617895 -1.276222 0.720824 26 1 0 3.173599 -2.551458 -0.427950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506688 0.6197792 0.4586067 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 952.4247201079 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= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000367 0.000231 0.001188 Ang= -0.14 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) = -689.175818125 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000001337 -0.000001433 0.000029981 2 6 -0.000032350 0.000089557 -0.000082977 3 6 -0.000076241 0.000020747 0.000084608 4 6 -0.000203712 -0.000164154 0.000049189 5 6 0.000087582 0.000209506 -0.000436453 6 6 -0.000087287 0.000434990 0.000279918 7 8 -0.000012639 -0.000546963 -0.000267075 8 1 -0.000012733 0.000096722 0.000168024 9 1 0.000254084 -0.000094624 -0.000142223 10 1 -0.000091367 0.000068133 0.000077825 11 1 -0.000046282 -0.000019226 0.000032932 12 6 0.000232274 0.000170302 -0.000086012 13 6 -0.000547281 -0.000495511 0.000061997 14 8 0.000336917 -0.000143301 0.000115456 15 6 -0.000328597 0.000281384 -0.000242055 16 8 0.000157519 -0.000042145 0.000262417 17 6 0.000276329 -0.000226490 0.000207868 18 1 -0.000039158 0.000010269 0.000018249 19 8 0.000049434 0.000275794 -0.000211064 20 1 0.000081974 -0.000009609 0.000014213 21 1 -0.000015420 0.000096487 0.000039279 22 1 0.000022185 -0.000001083 0.000026121 23 1 -0.000005472 -0.000008581 0.000008235 24 1 0.000004102 -0.000005893 -0.000008312 25 1 -0.000004655 0.000002306 0.000006777 26 1 0.000002131 0.000002815 -0.000006919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547281 RMS 0.000182102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298855 RMS 0.000087886 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -9.46D-05 DEPred=-9.16D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.4270D+00 2.0575D-01 Trust test= 1.03D+00 RLast= 6.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00324 0.00335 0.00385 0.00741 0.00996 Eigenvalues --- 0.01140 0.01264 0.01332 0.01767 0.02171 Eigenvalues --- 0.02892 0.03281 0.03562 0.03903 0.04500 Eigenvalues --- 0.04609 0.04708 0.04940 0.05127 0.05382 Eigenvalues --- 0.05615 0.05622 0.05910 0.06288 0.06376 Eigenvalues --- 0.06710 0.07948 0.09908 0.11891 0.14062 Eigenvalues --- 0.14332 0.15547 0.15873 0.15992 0.15999 Eigenvalues --- 0.16000 0.16009 0.16101 0.17975 0.19223 Eigenvalues --- 0.20727 0.23015 0.23568 0.24575 0.24966 Eigenvalues --- 0.25359 0.26461 0.27985 0.28534 0.29134 Eigenvalues --- 0.29142 0.29634 0.30566 0.33148 0.33473 Eigenvalues --- 0.33493 0.34102 0.34153 0.34275 0.34292 Eigenvalues --- 0.34437 0.34740 0.35029 0.35043 0.39483 Eigenvalues --- 0.42662 0.43725 0.49201 0.53606 0.54191 Eigenvalues --- 1.04665 1.05850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.73949548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33186 -0.25479 -0.07708 Iteration 1 RMS(Cart)= 0.00551821 RMS(Int)= 0.00001993 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89709 -0.00002 -0.00016 0.00005 -0.00011 2.89698 R2 2.06585 0.00001 0.00015 -0.00009 0.00007 2.06591 R3 2.06881 0.00000 0.00003 -0.00001 0.00002 2.06884 R4 2.07042 0.00001 -0.00004 0.00005 0.00001 2.07043 R5 2.85996 -0.00004 0.00012 -0.00033 -0.00020 2.85976 R6 2.97115 0.00004 -0.00036 0.00026 -0.00011 2.97104 R7 2.08191 -0.00000 -0.00000 -0.00000 -0.00001 2.08191 R8 2.52745 -0.00010 -0.00002 -0.00025 -0.00026 2.52718 R9 2.05615 0.00000 -0.00001 0.00002 0.00001 2.05616 R10 2.85584 -0.00030 -0.00062 -0.00037 -0.00098 2.85486 R11 2.05211 0.00000 -0.00008 0.00002 -0.00006 2.05205 R12 2.92018 0.00013 0.00022 0.00094 0.00116 2.92134 R13 2.08503 0.00000 0.00006 -0.00021 -0.00014 2.08488 R14 2.94411 -0.00006 0.00007 0.00053 0.00060 2.94471 R15 2.66287 0.00024 0.00012 0.00045 0.00056 2.66343 R16 2.08611 -0.00026 -0.00027 -0.00063 -0.00091 2.08520 R17 2.07027 0.00006 -0.00002 0.00017 0.00015 2.07043 R18 1.84195 -0.00013 -0.00017 -0.00011 -0.00028 1.84167 R19 2.88543 0.00004 0.00022 0.00044 0.00065 2.88608 R20 2.92817 -0.00020 -0.00053 -0.00035 -0.00090 2.92728 R21 2.07591 -0.00006 -0.00011 -0.00012 -0.00023 2.07569 R22 2.59420 -0.00016 -0.00030 -0.00048 -0.00077 2.59343 R23 2.27672 -0.00029 -0.00004 -0.00013 -0.00017 2.27655 R24 2.63835 0.00015 0.00044 0.00031 0.00077 2.63912 R25 2.26049 -0.00026 -0.00019 -0.00019 -0.00038 2.26011 R26 2.87706 -0.00005 -0.00029 -0.00013 -0.00041 2.87665 R27 2.06954 0.00004 -0.00001 0.00012 0.00011 2.06965 A1 1.95390 0.00001 -0.00002 0.00007 0.00005 1.95395 A2 1.94730 -0.00001 -0.00004 -0.00009 -0.00013 1.94717 A3 1.90919 0.00001 -0.00005 0.00012 0.00008 1.90927 A4 1.87630 0.00000 0.00003 0.00001 0.00005 1.87635 A5 1.88863 -0.00001 0.00004 -0.00005 -0.00002 1.88861 A6 1.88632 0.00000 0.00004 -0.00007 -0.00003 1.88629 A7 1.98235 0.00003 -0.00004 0.00019 0.00016 1.98251 A8 1.99219 0.00002 -0.00076 0.00065 -0.00011 1.99208 A9 1.87124 -0.00000 0.00055 -0.00029 0.00026 1.87150 A10 1.92032 -0.00004 0.00001 -0.00058 -0.00058 1.91975 A11 1.87545 -0.00000 0.00038 0.00005 0.00044 1.87589 A12 1.80953 -0.00001 -0.00005 -0.00007 -0.00012 1.80941 A13 2.08431 -0.00001 0.00032 -0.00015 0.00017 2.08448 A14 2.07260 0.00004 -0.00013 0.00031 0.00018 2.07277 A15 2.12620 -0.00003 -0.00018 -0.00016 -0.00034 2.12586 A16 2.06895 0.00000 -0.00053 0.00085 0.00032 2.06926 A17 2.14307 0.00003 0.00058 -0.00024 0.00034 2.14341 A18 2.06994 -0.00003 -0.00002 -0.00047 -0.00049 2.06945 A19 1.98474 -0.00001 0.00070 -0.00127 -0.00058 1.98416 A20 1.89917 -0.00001 -0.00097 0.00087 -0.00010 1.89906 A21 1.88580 0.00006 0.00047 0.00063 0.00109 1.88689 A22 1.84004 0.00008 -0.00059 0.00067 0.00008 1.84012 A23 2.02589 -0.00015 0.00037 -0.00078 -0.00040 2.02549 A24 1.81678 0.00004 -0.00021 0.00012 -0.00010 1.81669 A25 2.01146 -0.00029 -0.00050 -0.00066 -0.00116 2.01030 A26 1.90497 0.00009 0.00073 -0.00128 -0.00056 1.90441 A27 1.87519 0.00010 0.00013 0.00139 0.00151 1.87670 A28 1.95573 -0.00007 0.00011 -0.00213 -0.00202 1.95370 A29 1.84245 0.00023 -0.00024 0.00270 0.00246 1.84491 A30 1.86576 -0.00003 -0.00025 0.00040 0.00014 1.86590 A31 1.86813 0.00001 -0.00202 0.00148 -0.00054 1.86759 A32 1.98675 0.00006 0.00188 0.00025 0.00214 1.98890 A33 1.98030 -0.00003 -0.00028 0.00082 0.00054 1.98083 A34 1.90109 -0.00000 -0.00019 -0.00074 -0.00093 1.90016 A35 1.80918 -0.00001 -0.00035 0.00044 0.00007 1.80925 A36 1.84864 -0.00006 -0.00012 -0.00087 -0.00098 1.84766 A37 1.93258 0.00004 -0.00095 0.00004 -0.00091 1.93167 A38 1.92726 0.00012 0.00064 0.00028 0.00088 1.92814 A39 2.25308 -0.00016 -0.00026 -0.00021 -0.00049 2.25259 A40 2.10202 0.00004 -0.00033 0.00012 -0.00021 2.10181 A41 1.94385 -0.00017 -0.00041 -0.00001 -0.00041 1.94344 A42 2.10505 -0.00021 -0.00025 -0.00071 -0.00104 2.10401 A43 1.91692 0.00007 -0.00004 0.00028 0.00019 1.91711 A44 2.26114 0.00014 0.00051 0.00042 0.00086 2.26200 A45 1.97873 0.00000 0.00023 0.00015 0.00037 1.97910 A46 1.97423 0.00003 -0.00071 0.00081 0.00011 1.97435 A47 1.87983 -0.00004 -0.00034 -0.00045 -0.00079 1.87904 A48 1.81366 -0.00000 0.00061 0.00023 0.00084 1.81450 A49 1.95590 -0.00000 0.00013 -0.00068 -0.00055 1.95536 A50 1.85897 0.00001 0.00010 -0.00006 0.00004 1.85901 D1 1.03220 -0.00001 0.00046 -0.00040 0.00006 1.03226 D2 -1.18852 0.00001 0.00116 -0.00034 0.00083 -1.18769 D3 3.10123 0.00001 0.00128 -0.00042 0.00087 3.10210 D4 3.13591 -0.00001 0.00047 -0.00040 0.00007 3.13598 D5 0.91520 0.00001 0.00117 -0.00033 0.00083 0.91603 D6 -1.07824 0.00000 0.00129 -0.00041 0.00088 -1.07737 D7 -1.06107 -0.00001 0.00046 -0.00046 -0.00000 -1.06107 D8 3.00140 0.00000 0.00116 -0.00040 0.00076 3.00216 D9 1.00796 0.00000 0.00128 -0.00048 0.00081 1.00877 D10 -3.07470 0.00001 0.00147 -0.00042 0.00105 -3.07365 D11 0.07988 -0.00000 0.00106 -0.00038 0.00068 0.08056 D12 -0.81705 0.00003 0.00040 0.00013 0.00054 -0.81651 D13 2.33754 0.00001 -0.00001 0.00017 0.00016 2.33770 D14 1.14188 0.00000 0.00055 -0.00021 0.00034 1.14222 D15 -1.98673 -0.00001 0.00014 -0.00017 -0.00003 -1.98676 D16 2.91195 0.00002 -0.00110 0.00463 0.00353 2.91548 D17 0.85263 -0.00000 -0.00155 0.00363 0.00209 0.85472 D18 -1.19689 -0.00001 -0.00103 0.00352 0.00249 -1.19440 D19 0.65964 0.00000 -0.00042 0.00432 0.00390 0.66353 D20 -1.39969 -0.00003 -0.00087 0.00333 0.00246 -1.39722 D21 2.83397 -0.00003 -0.00035 0.00322 0.00286 2.83684 D22 -1.34163 0.00002 -0.00084 0.00455 0.00371 -1.33793 D23 2.88223 -0.00000 -0.00129 0.00356 0.00227 2.88450 D24 0.83271 -0.00001 -0.00077 0.00345 0.00267 0.83538 D25 0.03888 -0.00003 -0.00021 -0.00176 -0.00197 0.03691 D26 3.12636 -0.00000 0.00059 0.00134 0.00193 3.12829 D27 -3.11612 -0.00001 0.00021 -0.00179 -0.00158 -3.11770 D28 -0.02864 0.00001 0.00102 0.00130 0.00232 -0.02632 D29 3.10932 -0.00011 0.00164 -0.00216 -0.00052 3.10880 D30 -1.12888 -0.00003 0.00068 -0.00151 -0.00084 -1.12972 D31 0.83343 0.00005 0.00018 -0.00062 -0.00045 0.83298 D32 0.01953 -0.00014 0.00085 -0.00512 -0.00428 0.01526 D33 2.06452 -0.00005 -0.00011 -0.00448 -0.00459 2.05993 D34 -2.25635 0.00002 -0.00061 -0.00359 -0.00420 -2.26055 D35 -0.75616 -0.00016 0.00134 -0.00725 -0.00592 -0.76207 D36 -2.97446 0.00009 0.00096 -0.00274 -0.00178 -2.97623 D37 1.29164 0.00002 0.00082 -0.00329 -0.00247 1.28917 D38 -2.83520 -0.00020 0.00252 -0.00805 -0.00552 -2.84072 D39 1.22969 0.00005 0.00215 -0.00354 -0.00139 1.22830 D40 -0.78740 -0.00001 0.00201 -0.00408 -0.00208 -0.78948 D41 1.44785 -0.00022 0.00298 -0.00823 -0.00525 1.44260 D42 -0.77045 0.00003 0.00261 -0.00372 -0.00111 -0.77156 D43 -2.78754 -0.00004 0.00247 -0.00427 -0.00180 -2.78934 D44 1.16683 -0.00000 0.00042 0.00664 0.00705 1.17388 D45 -0.89682 -0.00001 -0.00028 0.00527 0.00500 -0.89182 D46 -3.05803 -0.00005 0.00131 0.00520 0.00650 -3.05153 D47 -1.08608 0.00008 -0.00126 0.00846 0.00719 -1.07888 D48 3.13346 0.00007 -0.00196 0.00710 0.00514 3.13860 D49 0.97224 0.00004 -0.00037 0.00702 0.00665 0.97889 D50 -3.09937 0.00004 -0.00059 0.00796 0.00736 -3.09201 D51 1.12017 0.00003 -0.00129 0.00659 0.00531 1.12548 D52 -1.04105 -0.00001 0.00030 0.00652 0.00682 -1.03423 D53 -1.16906 0.00001 -0.00874 0.00043 -0.00831 -1.17737 D54 1.02332 -0.00017 -0.00805 -0.00376 -0.01180 1.01151 D55 3.04798 -0.00010 -0.00844 -0.00278 -0.01122 3.03676 D56 -2.29539 0.00010 0.00202 0.00580 0.00783 -2.28757 D57 0.89067 -0.00009 0.00179 0.00082 0.00261 0.89328 D58 -0.13590 0.00010 0.00252 0.00727 0.00980 -0.12610 D59 3.05017 -0.00010 0.00229 0.00229 0.00458 3.05475 D60 1.89952 0.00011 0.00125 0.00715 0.00840 1.90792 D61 -1.19760 -0.00008 0.00102 0.00216 0.00318 -1.19442 D62 0.16404 -0.00005 0.00005 -0.00658 -0.00653 0.15751 D63 2.31443 -0.00001 -0.00028 -0.00534 -0.00561 2.30882 D64 -1.96852 0.00000 0.00023 -0.00558 -0.00535 -1.97387 D65 -1.99966 -0.00011 -0.00187 -0.00768 -0.00955 -2.00921 D66 0.15072 -0.00006 -0.00220 -0.00643 -0.00863 0.14210 D67 2.15095 -0.00005 -0.00169 -0.00668 -0.00836 2.14259 D68 2.30800 -0.00005 -0.00114 -0.00692 -0.00806 2.29994 D69 -1.82480 -0.00000 -0.00147 -0.00567 -0.00714 -1.83194 D70 0.17543 0.00001 -0.00096 -0.00592 -0.00688 0.16855 D71 0.06087 -0.00011 -0.00181 -0.00515 -0.00696 0.05391 D72 -3.12075 0.00006 -0.00161 -0.00067 -0.00227 -3.12303 D73 -3.08483 0.00002 -0.00107 0.00099 -0.00008 -3.08491 D74 0.04473 0.00007 0.00027 0.00063 0.00090 0.04563 D75 2.02693 0.00001 0.00155 0.00473 0.00628 2.03321 D76 -0.12639 -0.00001 0.00127 0.00392 0.00519 -0.12120 D77 -2.19454 -0.00001 0.00080 0.00460 0.00540 -2.18914 D78 -1.12809 0.00006 0.00304 0.00432 0.00736 -1.12073 D79 3.00177 0.00004 0.00276 0.00351 0.00627 3.00805 D80 0.93363 0.00004 0.00228 0.00419 0.00648 0.94010 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.030522 0.001800 NO RMS Displacement 0.005516 0.001200 NO Predicted change in Energy=-8.707050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026237 0.027747 -0.006898 2 6 0 0.012865 0.004441 1.525880 3 6 0 1.394014 -0.037253 2.142984 4 6 0 1.517756 -0.139697 3.470628 5 6 0 0.264514 -0.259202 4.305730 6 6 0 0.539246 -0.417038 5.818817 7 8 0 1.573758 -1.315142 6.149999 8 1 0 1.265698 -2.207089 5.906461 9 1 0 -0.404345 -0.667278 6.333211 10 1 0 0.860546 0.558833 6.199387 11 1 0 -0.317763 0.672872 4.208757 12 6 0 -0.646992 -1.344923 3.658756 13 6 0 -0.075942 -2.759375 3.734344 14 8 0 -0.132970 -3.366426 2.504843 15 6 0 -0.628920 -2.496923 1.530993 16 8 0 -0.802207 -2.875182 0.409696 17 6 0 -0.886416 -1.127481 2.143849 18 1 0 -1.930345 -0.879483 1.924304 19 8 0 0.346494 -3.357431 4.690993 20 1 0 -1.601365 -1.377040 4.201560 21 1 0 2.480931 -0.186303 3.969925 22 1 0 2.261566 0.029383 1.489669 23 1 0 -0.471903 0.934845 1.862162 24 1 0 0.529409 -0.848331 -0.424593 25 1 0 -0.988203 0.051999 -0.417833 26 1 0 0.554530 0.923199 -0.352532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533014 0.000000 3 C 2.548928 1.513318 0.000000 4 C 3.787592 2.463233 1.337328 0.000000 5 C 4.328727 2.803640 2.450001 1.510726 0.000000 6 C 5.865149 4.345577 3.792970 2.558983 1.545906 7 O 6.488879 5.055706 4.209688 2.926403 2.496089 8 H 6.441939 5.064578 4.346080 3.204829 2.712743 9 H 6.392609 4.871930 4.603154 3.488151 2.173609 10 H 6.284592 4.782006 4.134527 2.892403 2.147178 11 H 4.278584 2.784591 2.775226 2.138746 1.103273 12 C 3.971710 2.608708 2.858894 2.484773 1.558271 13 C 4.666410 3.538909 3.478958 3.077683 2.587133 14 O 4.225470 3.513172 3.680491 3.750922 3.613313 15 C 3.027920 2.582390 3.242958 3.731878 3.674886 16 O 3.047436 3.194125 3.985161 4.715337 4.812517 17 C 2.606377 1.572208 2.527639 2.918236 2.598515 18 H 2.894965 2.171665 3.436355 3.850689 3.297475 19 O 5.799325 4.629409 4.314305 3.635238 3.123167 20 H 4.725848 3.416649 3.873637 3.434268 2.177594 21 H 4.678297 3.478663 2.131037 1.085899 2.242897 22 H 2.690057 2.249131 1.088075 2.122743 3.464347 23 H 2.136436 1.101698 2.122612 2.774986 2.817637 24 H 1.093235 2.190521 2.828046 4.080654 4.774222 25 H 1.094780 2.186874 3.498672 4.629979 4.896753 26 H 1.095624 2.160081 2.802641 4.083393 4.814725 6 7 8 9 10 6 C 0.000000 7 O 1.409428 0.000000 8 H 1.933830 0.974568 0.000000 9 H 1.103443 2.089543 2.311316 0.000000 10 H 1.095623 2.005714 2.810743 1.766693 0.000000 11 H 2.124773 3.361320 3.699152 2.513325 2.316036 12 C 2.633248 3.337500 3.074718 2.769619 3.514507 13 C 3.195314 3.262316 2.612108 3.352436 4.238390 14 O 4.487003 4.517505 3.856337 4.692062 5.481276 15 C 4.906728 5.252010 4.776851 5.143864 5.774950 16 O 6.091023 6.405467 5.910753 6.334126 6.933810 17 C 4.005326 4.704988 4.467035 4.242044 4.726830 18 H 4.634649 5.506817 5.275870 4.670350 5.304164 19 O 3.155163 2.793890 1.909341 3.239995 4.228075 20 H 2.849446 3.725808 3.437400 2.545693 3.714824 21 H 2.691056 2.617243 3.051318 3.760489 2.855061 22 H 4.680513 4.898929 5.049912 5.572461 4.942127 23 H 4.301759 5.256682 5.408083 4.749909 4.552837 24 H 6.258297 6.673368 6.516947 6.824411 6.779887 25 H 6.438082 7.181165 7.083801 6.814311 6.889292 26 H 6.315221 6.952114 7.034163 6.938891 6.569174 11 12 13 14 15 11 H 0.000000 12 C 2.117166 0.000000 13 C 3.473308 1.527248 0.000000 14 O 4.387870 2.383738 1.372383 0.000000 15 C 4.161111 2.419671 2.286793 1.396562 0.000000 16 O 5.220751 3.594742 3.405019 2.253628 1.195999 17 C 2.797943 1.549048 2.418599 2.389743 1.522257 18 H 3.198274 2.207251 3.201414 3.122894 2.112939 19 O 4.113044 2.470367 1.204699 2.238128 3.417237 20 H 2.418641 1.098406 2.110937 2.998781 3.054786 21 H 2.937331 3.350094 3.635079 4.369454 4.578049 22 H 3.802691 3.879866 4.275474 4.277370 3.839120 23 H 2.366199 2.907877 4.160422 4.362207 3.451284 24 H 4.949717 4.278348 4.616849 3.919330 2.807828 25 H 4.715963 4.322776 5.096726 4.578110 3.228624 26 H 4.650690 4.762191 5.537274 5.199820 4.079885 16 17 18 19 20 16 O 0.000000 17 C 2.463500 0.000000 18 H 2.747644 1.095213 0.000000 19 O 4.458876 3.602872 4.356465 0.000000 20 H 4.154674 2.192626 2.354079 2.820576 0.000000 21 H 5.539341 3.944541 4.911662 3.889963 4.258715 22 H 4.357699 3.417027 4.311272 5.038500 4.924897 23 H 4.090851 2.122347 2.328670 5.205352 3.477539 24 H 2.564637 2.946079 3.401276 5.700724 5.120647 25 H 3.047588 2.822011 2.690891 6.285358 4.874106 26 H 4.104806 3.537447 3.822074 6.618475 5.538839 21 22 23 24 25 21 H 0.000000 22 H 2.499263 0.000000 23 H 3.797218 2.903526 0.000000 24 H 4.853711 2.726747 3.067832 0.000000 25 H 5.598580 3.768298 2.498872 1.764592 0.000000 26 H 4.860622 2.665817 2.441018 1.773173 1.772930 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 2.979152 -1.508084 -0.124009 2 6 0 1.494754 -1.365170 0.231335 3 6 0 0.563446 -1.685016 -0.917793 4 6 0 -0.754604 -1.522703 -0.760174 5 6 0 -1.263057 -0.976309 0.553303 6 6 0 -2.797266 -0.791547 0.596785 7 8 0 -3.364848 -0.215276 -0.557446 8 1 0 -3.051432 0.706568 -0.599354 9 1 0 -3.068566 -0.236196 1.510878 10 1 0 -3.247142 -1.786798 0.683261 11 1 0 -1.031774 -1.700226 1.353093 12 6 0 -0.412176 0.277038 0.918448 13 6 0 -0.618443 1.462167 -0.022514 14 8 0 0.590582 1.963591 -0.435147 15 6 0 1.652371 1.207065 0.065511 16 8 0 2.783623 1.532998 -0.145321 17 6 0 1.115107 0.024960 0.860019 18 1 0 1.578702 0.079288 1.850785 19 8 0 -1.646716 1.980430 -0.376574 20 1 0 -0.709160 0.629933 1.915324 21 1 0 -1.470934 -1.723802 -1.551127 22 1 0 0.988479 -2.053656 -1.849113 23 1 0 1.282058 -2.083194 1.039382 24 1 0 3.266260 -0.853435 -0.951152 25 1 0 3.622131 -1.263867 0.727742 26 1 0 3.184547 -2.542985 -0.419280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1491692 0.6205741 0.4585953 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 952.4251189001 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000074 0.000139 -0.001526 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) = -689.175828113 A.U. after 10 cycles NFock= 10 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 0.000038439 0.000001275 -0.000014352 2 6 -0.000038550 -0.000046501 -0.000062265 3 6 0.000049274 0.000011061 -0.000044616 4 6 -0.000084657 -0.000010745 0.000112749 5 6 0.000107192 0.000073739 -0.000028665 6 6 -0.000221778 -0.000098503 -0.000027970 7 8 0.000081782 -0.000018499 -0.000151701 8 1 0.000027593 0.000042547 0.000087858 9 1 -0.000022461 0.000025666 -0.000021190 10 1 0.000071936 -0.000044150 -0.000043129 11 1 -0.000098316 0.000010763 0.000003562 12 6 -0.000172724 -0.000145463 0.000096651 13 6 0.000205528 0.000003120 -0.000006911 14 8 -0.000062520 0.000042124 0.000052541 15 6 -0.000002262 0.000050021 -0.000050451 16 8 -0.000003308 -0.000030182 -0.000046445 17 6 0.000224528 0.000058216 -0.000033207 18 1 -0.000056131 -0.000045809 0.000011527 19 8 -0.000124668 0.000031772 0.000052060 20 1 0.000049620 0.000029814 0.000125026 21 1 0.000045382 -0.000017393 -0.000026937 22 1 0.000003090 0.000008126 -0.000001499 23 1 0.000013985 0.000015358 0.000002202 24 1 -0.000020505 0.000033206 0.000017917 25 1 -0.000005150 0.000005852 -0.000002213 26 1 -0.000005318 0.000014584 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224528 RMS 0.000071197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154412 RMS 0.000039286 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -9.99D-06 DEPred=-8.71D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.4270D+00 1.3626D-01 Trust test= 1.15D+00 RLast= 4.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00231 0.00329 0.00382 0.00743 0.00882 Eigenvalues --- 0.01143 0.01262 0.01331 0.01769 0.02158 Eigenvalues --- 0.02895 0.03502 0.03722 0.03947 0.04484 Eigenvalues --- 0.04612 0.04713 0.04938 0.05382 0.05393 Eigenvalues --- 0.05622 0.05885 0.06239 0.06292 0.06368 Eigenvalues --- 0.06715 0.07902 0.09763 0.11899 0.14013 Eigenvalues --- 0.14429 0.15744 0.15990 0.15995 0.16000 Eigenvalues --- 0.16008 0.16025 0.16345 0.17892 0.19262 Eigenvalues --- 0.20677 0.23129 0.23603 0.24622 0.24878 Eigenvalues --- 0.25473 0.26819 0.28094 0.28580 0.29109 Eigenvalues --- 0.29145 0.29646 0.30682 0.33174 0.33471 Eigenvalues --- 0.33534 0.34114 0.34153 0.34281 0.34293 Eigenvalues --- 0.34458 0.34783 0.35036 0.35044 0.39777 Eigenvalues --- 0.42313 0.43754 0.49653 0.53594 0.54279 Eigenvalues --- 1.04730 1.06143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.84291125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63588 -0.48861 -0.09864 -0.04862 Iteration 1 RMS(Cart)= 0.00442279 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89698 0.00000 -0.00014 0.00009 -0.00005 2.89692 R2 2.06591 -0.00004 0.00011 -0.00018 -0.00008 2.06584 R3 2.06884 0.00001 0.00003 0.00000 0.00003 2.06887 R4 2.07043 0.00001 -0.00001 0.00003 0.00002 2.07045 R5 2.85976 -0.00000 -0.00008 -0.00019 -0.00026 2.85949 R6 2.97104 0.00005 -0.00022 0.00018 -0.00004 2.97100 R7 2.08191 0.00001 -0.00001 0.00003 0.00002 2.08193 R8 2.52718 0.00003 -0.00018 0.00011 -0.00007 2.52711 R9 2.05616 0.00000 0.00000 0.00002 0.00002 2.05618 R10 2.85486 -0.00002 -0.00088 0.00066 -0.00022 2.85464 R11 2.05205 0.00003 -0.00008 0.00011 0.00003 2.05208 R12 2.92134 -0.00015 0.00084 -0.00075 0.00009 2.92143 R13 2.08488 0.00006 -0.00008 0.00016 0.00008 2.08497 R14 2.94471 -0.00010 0.00043 -0.00020 0.00022 2.94493 R15 2.66343 0.00005 0.00044 -0.00012 0.00032 2.66375 R16 2.08520 0.00000 -0.00069 0.00039 -0.00030 2.08490 R17 2.07043 -0.00003 0.00008 -0.00016 -0.00008 2.07034 R18 1.84167 -0.00007 -0.00025 0.00001 -0.00024 1.84143 R19 2.88608 -0.00008 0.00052 -0.00036 0.00015 2.88623 R20 2.92728 0.00010 -0.00081 0.00091 0.00008 2.92736 R21 2.07569 0.00002 -0.00020 0.00015 -0.00005 2.07563 R22 2.59343 -0.00000 -0.00065 0.00015 -0.00049 2.59294 R23 2.27655 -0.00002 -0.00010 0.00010 0.00000 2.27655 R24 2.63912 0.00006 0.00073 -0.00013 0.00061 2.63973 R25 2.26011 0.00005 -0.00033 0.00020 -0.00013 2.25998 R26 2.87665 0.00000 -0.00039 0.00016 -0.00023 2.87641 R27 2.06965 0.00004 0.00007 0.00007 0.00014 2.06980 A1 1.95395 0.00000 0.00002 0.00001 0.00003 1.95398 A2 1.94717 -0.00000 -0.00010 0.00003 -0.00007 1.94710 A3 1.90927 -0.00000 0.00003 -0.00002 0.00001 1.90929 A4 1.87635 0.00000 0.00005 0.00001 0.00005 1.87641 A5 1.88861 0.00001 0.00000 0.00006 0.00006 1.88867 A6 1.88629 -0.00000 -0.00001 -0.00008 -0.00009 1.88619 A7 1.98251 -0.00002 0.00008 0.00012 0.00021 1.98272 A8 1.99208 0.00006 -0.00037 0.00071 0.00034 1.99242 A9 1.87150 -0.00002 0.00040 -0.00042 -0.00002 1.87148 A10 1.91975 -0.00002 -0.00038 -0.00023 -0.00061 1.91914 A11 1.87589 0.00000 0.00046 -0.00042 0.00004 1.87594 A12 1.80941 -0.00001 -0.00012 0.00016 0.00004 1.80945 A13 2.08448 -0.00003 0.00024 -0.00051 -0.00027 2.08421 A14 2.07277 0.00002 0.00005 0.00016 0.00021 2.07298 A15 2.12586 0.00002 -0.00029 0.00036 0.00006 2.12593 A16 2.06926 0.00002 -0.00005 0.00038 0.00033 2.06960 A17 2.14341 -0.00005 0.00049 -0.00070 -0.00021 2.14320 A18 2.06945 0.00003 -0.00031 0.00025 -0.00006 2.06939 A19 1.98416 -0.00005 -0.00002 -0.00084 -0.00086 1.98331 A20 1.89906 0.00002 -0.00053 0.00110 0.00056 1.89963 A21 1.88689 0.00006 0.00096 -0.00003 0.00092 1.88781 A22 1.84012 0.00004 -0.00022 0.00064 0.00042 1.84054 A23 2.02549 -0.00005 -0.00013 -0.00058 -0.00070 2.02479 A24 1.81669 -0.00002 -0.00017 -0.00005 -0.00023 1.81646 A25 2.01030 -0.00009 -0.00102 0.00025 -0.00078 2.00952 A26 1.90441 0.00003 -0.00000 0.00054 0.00054 1.90495 A27 1.87670 -0.00002 0.00102 -0.00123 -0.00021 1.87649 A28 1.95370 0.00008 -0.00115 0.00164 0.00050 1.95420 A29 1.84491 -0.00002 0.00141 -0.00188 -0.00047 1.84444 A30 1.86590 0.00002 -0.00003 0.00047 0.00044 1.86634 A31 1.86759 0.00007 -0.00126 0.00106 -0.00021 1.86738 A32 1.98890 -0.00000 0.00223 -0.00156 0.00068 1.98958 A33 1.98083 -0.00007 0.00023 -0.00037 -0.00014 1.98069 A34 1.90016 -0.00002 -0.00068 -0.00016 -0.00085 1.89931 A35 1.80925 0.00004 -0.00007 0.00029 0.00019 1.80944 A36 1.84766 -0.00002 -0.00073 0.00021 -0.00052 1.84714 A37 1.93167 0.00008 -0.00105 0.00173 0.00069 1.93236 A38 1.92814 -0.00004 0.00083 -0.00058 0.00022 1.92836 A39 2.25259 -0.00007 -0.00044 -0.00001 -0.00045 2.25214 A40 2.10181 0.00011 -0.00023 0.00043 0.00020 2.10201 A41 1.94344 0.00006 -0.00041 0.00064 0.00024 1.94368 A42 2.10401 0.00001 -0.00077 0.00044 -0.00037 2.10365 A43 1.91711 -0.00004 0.00010 -0.00019 -0.00013 1.91698 A44 2.26200 0.00004 0.00079 -0.00025 0.00050 2.26249 A45 1.97910 0.00004 0.00032 0.00015 0.00046 1.97956 A46 1.97435 0.00002 -0.00028 0.00045 0.00018 1.97452 A47 1.87904 -0.00000 -0.00066 0.00042 -0.00024 1.87880 A48 1.81450 -0.00002 0.00083 -0.00034 0.00048 1.81498 A49 1.95536 -0.00003 -0.00030 -0.00016 -0.00046 1.95490 A50 1.85901 -0.00001 0.00012 -0.00058 -0.00047 1.85854 D1 1.03226 0.00001 0.00022 -0.00008 0.00014 1.03240 D2 -1.18769 -0.00000 0.00101 -0.00050 0.00052 -1.18717 D3 3.10210 -0.00001 0.00111 -0.00081 0.00030 3.10240 D4 3.13598 0.00001 0.00023 -0.00004 0.00019 3.13616 D5 0.91603 0.00000 0.00102 -0.00046 0.00056 0.91659 D6 -1.07737 -0.00001 0.00112 -0.00078 0.00035 -1.07702 D7 -1.06107 0.00001 0.00018 -0.00014 0.00004 -1.06104 D8 3.00216 -0.00001 0.00097 -0.00056 0.00041 3.00257 D9 1.00877 -0.00001 0.00107 -0.00087 0.00020 1.00896 D10 -3.07365 -0.00003 0.00122 -0.00143 -0.00020 -3.07385 D11 0.08056 -0.00002 0.00082 -0.00163 -0.00081 0.07975 D12 -0.81651 0.00002 0.00045 -0.00055 -0.00009 -0.81660 D13 2.33770 0.00003 0.00005 -0.00075 -0.00070 2.33700 D14 1.14222 0.00000 0.00037 -0.00069 -0.00032 1.14190 D15 -1.98676 0.00001 -0.00004 -0.00089 -0.00093 -1.98769 D16 2.91548 0.00002 0.00196 0.00216 0.00412 2.91960 D17 0.85472 0.00000 0.00086 0.00218 0.00305 0.85777 D18 -1.19440 0.00001 0.00130 0.00237 0.00367 -1.19073 D19 0.66353 0.00001 0.00249 0.00160 0.00409 0.66762 D20 -1.39722 -0.00001 0.00138 0.00162 0.00301 -1.39421 D21 2.83684 -0.00000 0.00183 0.00181 0.00364 2.84048 D22 -1.33793 0.00002 0.00218 0.00211 0.00429 -1.33364 D23 2.88450 0.00000 0.00107 0.00212 0.00321 2.88771 D24 0.83538 0.00001 0.00152 0.00231 0.00384 0.83921 D25 0.03691 0.00001 -0.00134 -0.00024 -0.00158 0.03533 D26 3.12829 0.00001 0.00150 -0.00167 -0.00017 3.12811 D27 -3.11770 0.00000 -0.00092 -0.00003 -0.00095 -3.11865 D28 -0.02632 0.00000 0.00192 -0.00147 0.00046 -0.02586 D29 3.10880 -0.00002 0.00037 -0.00100 -0.00063 3.10817 D30 -1.12972 0.00002 -0.00027 0.00002 -0.00025 -1.12996 D31 0.83298 0.00004 -0.00025 0.00049 0.00023 0.83321 D32 0.01526 -0.00002 -0.00237 0.00041 -0.00197 0.01329 D33 2.05993 0.00002 -0.00301 0.00142 -0.00159 2.05834 D34 -2.26055 0.00004 -0.00300 0.00189 -0.00111 -2.26167 D35 -0.76207 0.00007 -0.00261 0.00356 0.00094 -0.76113 D36 -2.97623 -0.00000 -0.00025 0.00067 0.00042 -2.97581 D37 1.28917 -0.00003 -0.00075 0.00049 -0.00026 1.28891 D38 -2.84072 0.00004 -0.00181 0.00226 0.00046 -2.84027 D39 1.22830 -0.00003 0.00056 -0.00062 -0.00006 1.22824 D40 -0.78948 -0.00006 0.00006 -0.00080 -0.00075 -0.79023 D41 1.44260 0.00006 -0.00138 0.00221 0.00083 1.44343 D42 -0.77156 -0.00001 0.00099 -0.00067 0.00031 -0.77124 D43 -2.78934 -0.00004 0.00048 -0.00086 -0.00037 -2.78971 D44 1.17388 -0.00000 0.00493 -0.00024 0.00468 1.17856 D45 -0.89182 0.00000 0.00323 0.00080 0.00403 -0.88779 D46 -3.05153 -0.00004 0.00494 -0.00107 0.00387 -3.04765 D47 -1.07888 0.00006 0.00420 0.00142 0.00561 -1.07327 D48 3.13860 0.00006 0.00250 0.00246 0.00496 -3.13962 D49 0.97889 0.00002 0.00421 0.00059 0.00481 0.98370 D50 -3.09201 0.00004 0.00465 0.00097 0.00561 -3.08640 D51 1.12548 0.00005 0.00295 0.00201 0.00496 1.13044 D52 -1.03423 0.00000 0.00466 0.00014 0.00480 -1.02943 D53 -1.17737 -0.00008 -0.00959 -0.00053 -0.01012 -1.18749 D54 1.01151 -0.00004 -0.01144 0.00185 -0.00959 1.00192 D55 3.03676 0.00001 -0.01124 0.00215 -0.00909 3.02767 D56 -2.28757 0.00002 0.00600 -0.00082 0.00519 -2.28238 D57 0.89328 0.00007 0.00200 0.00380 0.00580 0.89908 D58 -0.12610 -0.00005 0.00755 -0.00200 0.00555 -0.12055 D59 3.05475 0.00001 0.00355 0.00261 0.00616 3.06091 D60 1.90792 0.00005 0.00604 0.00015 0.00619 1.91411 D61 -1.19442 0.00011 0.00204 0.00477 0.00680 -1.18761 D62 0.15751 -0.00001 -0.00438 -0.00138 -0.00576 0.15175 D63 2.30882 0.00002 -0.00398 -0.00098 -0.00495 2.30386 D64 -1.97387 -0.00002 -0.00352 -0.00193 -0.00544 -1.97932 D65 -2.00921 0.00000 -0.00723 0.00057 -0.00666 -2.01587 D66 0.14210 0.00004 -0.00683 0.00098 -0.00585 0.13625 D67 2.14259 -0.00000 -0.00637 0.00003 -0.00634 2.13625 D68 2.29994 -0.00003 -0.00591 -0.00055 -0.00646 2.29348 D69 -1.83194 0.00001 -0.00551 -0.00014 -0.00564 -1.83759 D70 0.16855 -0.00003 -0.00504 -0.00109 -0.00613 0.16242 D71 0.05391 0.00004 -0.00515 0.00234 -0.00281 0.05110 D72 -3.12303 -0.00001 -0.00156 -0.00182 -0.00338 -3.12640 D73 -3.08491 0.00000 0.00031 -0.00147 -0.00116 -3.08608 D74 0.04563 -0.00002 0.00036 -0.00165 -0.00130 0.04433 D75 2.03321 0.00004 0.00510 0.00056 0.00566 2.03887 D76 -0.12120 -0.00001 0.00431 0.00035 0.00466 -0.11654 D77 -2.18914 0.00004 0.00420 0.00095 0.00516 -2.18398 D78 -1.12073 0.00002 0.00514 0.00036 0.00550 -1.11523 D79 3.00805 -0.00003 0.00435 0.00015 0.00450 3.01255 D80 0.94010 0.00002 0.00425 0.00075 0.00500 0.94511 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.028872 0.001800 NO RMS Displacement 0.004423 0.001200 NO Predicted change in Energy=-2.875767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024621 0.029842 -0.007511 2 6 0 0.012198 0.004909 1.525221 3 6 0 1.393513 -0.035752 2.141684 4 6 0 1.517537 -0.139205 3.469186 5 6 0 0.264826 -0.258750 4.304869 6 6 0 0.541701 -0.418605 5.817404 7 8 0 1.577167 -1.317226 6.144893 8 1 0 1.265028 -2.209641 5.908875 9 1 0 -0.400792 -0.669234 6.333277 10 1 0 0.864458 0.556570 6.198392 11 1 0 -0.317435 0.673547 4.209475 12 6 0 -0.648421 -1.343733 3.658827 13 6 0 -0.082252 -2.759989 3.738803 14 8 0 -0.132705 -3.367478 2.509520 15 6 0 -0.622813 -2.498210 1.532043 16 8 0 -0.788643 -2.877219 0.409948 17 6 0 -0.884770 -1.128912 2.143017 18 1 0 -1.929035 -0.884137 1.921083 19 8 0 0.331216 -3.358755 4.698919 20 1 0 -1.603350 -1.371688 4.200827 21 1 0 2.480945 -0.185316 3.968110 22 1 0 2.260882 0.031837 1.488208 23 1 0 -0.473657 0.934307 1.862749 24 1 0 0.528456 -0.845210 -0.426447 25 1 0 -0.990136 0.053481 -0.417744 26 1 0 0.551652 0.926287 -0.352538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532985 0.000000 3 C 2.548962 1.513179 0.000000 4 C 3.787452 2.462887 1.337290 0.000000 5 C 4.328695 2.803530 2.450108 1.510610 0.000000 6 C 5.864990 4.345408 3.792502 2.558212 1.545954 7 O 6.486684 5.053567 4.207325 2.924158 2.495656 8 H 6.446512 5.068554 4.351325 3.209759 2.716471 9 H 6.393377 4.872620 4.603289 3.487683 2.173932 10 H 6.284585 4.782176 4.133718 2.891225 2.147030 11 H 4.279525 2.785850 2.776006 2.139093 1.103316 12 C 3.972622 2.609124 2.860425 2.485604 1.558390 13 C 4.672199 3.543095 3.485705 3.082292 2.587874 14 O 4.231074 3.516083 3.683076 3.750467 3.611855 15 C 3.029925 2.582419 3.240514 3.728072 3.673098 16 O 3.047404 3.192466 3.979277 4.708940 4.810050 17 C 2.606621 1.572187 2.526969 2.917073 2.598529 18 H 2.893373 2.171519 3.436240 3.851026 3.299480 19 O 5.807501 4.635554 4.325537 3.644873 3.125654 20 H 4.724900 3.415242 3.873755 3.434275 2.177048 21 H 4.678182 3.478305 2.130894 1.085914 2.242763 22 H 2.690361 2.249150 1.088085 2.122755 3.464427 23 H 2.136401 1.101709 2.122532 2.774513 2.816504 24 H 1.093194 2.190487 2.828223 4.080769 4.774807 25 H 1.094797 2.186811 3.498630 4.629661 4.896477 26 H 1.095637 2.160075 2.802747 4.083353 4.814355 6 7 8 9 10 6 C 0.000000 7 O 1.409595 0.000000 8 H 1.933747 0.974443 0.000000 9 H 1.103282 2.089905 2.308230 0.000000 10 H 1.095578 2.005475 2.810017 1.766818 0.000000 11 H 2.125170 3.361330 3.702016 2.514069 2.316537 12 C 2.632813 3.336836 3.077955 2.769287 3.514164 13 C 3.192487 3.259526 2.612903 3.347241 4.236201 14 O 4.482496 4.510336 3.853552 4.687591 5.477250 15 C 4.903587 5.245286 4.775340 5.142596 5.772215 16 O 6.087296 6.396892 5.907743 6.333360 6.930349 17 C 4.005055 4.702298 4.468925 4.243090 4.727231 18 H 4.637086 5.506504 5.278398 4.674309 5.307976 19 O 3.152743 2.794830 1.912188 3.231174 4.226409 20 H 2.850076 3.728009 3.441974 2.546945 3.714636 21 H 2.689792 2.614655 3.056618 3.759335 2.852646 22 H 4.679788 4.896136 5.055516 5.572315 4.940767 23 H 4.301235 5.254717 5.410968 4.749976 4.553136 24 H 6.258421 6.671215 6.522309 6.825565 6.779851 25 H 6.437892 7.179003 7.087566 6.815124 6.889548 26 H 6.314825 6.949938 7.039051 6.939233 6.568807 11 12 13 14 15 11 H 0.000000 12 C 2.117117 0.000000 13 C 3.473617 1.527326 0.000000 14 O 4.387922 2.383782 1.372124 0.000000 15 C 4.161964 2.420058 2.287034 1.396887 0.000000 16 O 5.221722 3.595338 3.404997 2.253622 1.195928 17 C 2.800174 1.549092 2.418879 2.389792 1.522133 18 H 3.203182 2.207023 3.198989 3.120904 2.112534 19 O 4.113364 2.470181 1.204699 2.238027 3.417574 20 H 2.415914 1.098378 2.110589 3.001083 3.058253 21 H 2.937148 3.351197 3.640261 4.368616 4.573534 22 H 3.803263 3.881729 4.283660 4.281084 3.836503 23 H 2.366332 2.906184 4.161803 4.363476 3.451636 24 H 4.951155 4.280541 4.624786 3.926688 2.809540 25 H 4.716796 4.322892 5.100661 4.583342 3.232294 26 H 4.650930 4.762794 5.543423 5.205396 4.081445 16 17 18 19 20 16 O 0.000000 17 C 2.463604 0.000000 18 H 2.748890 1.095289 0.000000 19 O 4.458838 3.603256 4.353026 0.000000 20 H 4.159463 2.193143 2.353935 2.817637 0.000000 21 H 5.531461 3.943269 4.911883 3.902067 4.259472 22 H 4.350270 3.416319 4.310660 5.052562 4.925492 23 H 4.091158 2.122366 2.329864 5.207885 3.472813 24 H 2.561907 2.946157 3.398775 5.711934 5.121859 25 H 3.051995 2.822526 2.689009 6.290434 4.872200 26 H 4.104197 3.537647 3.821099 6.627774 5.536953 21 22 23 24 25 21 H 0.000000 22 H 2.499099 0.000000 23 H 3.796812 2.903866 0.000000 24 H 4.853844 2.726979 3.067789 0.000000 25 H 5.598316 3.768585 2.498650 1.764609 0.000000 26 H 4.860641 2.666430 2.441069 1.773190 1.772894 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 2.984296 -1.502957 -0.118306 2 6 0 1.499069 -1.362097 0.234259 3 6 0 0.570119 -1.685986 -0.915462 4 6 0 -0.748381 -1.525855 -0.759704 5 6 0 -1.259983 -0.979909 0.552602 6 6 0 -2.794640 -0.797537 0.591896 7 8 0 -3.359225 -0.223429 -0.565083 8 1 0 -3.054301 0.701341 -0.601969 9 1 0 -3.069767 -0.242094 1.504596 10 1 0 -3.242967 -1.793542 0.677156 11 1 0 -1.029211 -1.702858 1.353473 12 6 0 -0.412908 0.275582 0.919733 13 6 0 -0.624271 1.463096 -0.017210 14 8 0 0.582131 1.965633 -0.435272 15 6 0 1.647408 1.210196 0.060504 16 8 0 2.777056 1.537148 -0.156851 17 6 0 1.115166 0.028638 0.858957 18 1 0 1.580165 0.087703 1.848879 19 8 0 -1.654688 1.982256 -0.363639 20 1 0 -0.710701 0.624547 1.917719 21 1 0 -1.463227 -1.729740 -1.551306 22 1 0 0.997049 -2.055073 -1.845749 23 1 0 1.286432 -2.078736 1.043565 24 1 0 3.271611 -0.849420 -0.946203 25 1 0 3.625337 -1.255928 0.734116 26 1 0 3.192135 -2.538081 -0.411122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1477651 0.6211979 0.4586026 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 952.4044859845 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000106 0.000079 -0.001260 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) = -689.175831615 A.U. after 10 cycles NFock= 10 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 0.000026838 -0.000017085 -0.000017733 2 6 -0.000093340 -0.000062020 -0.000010892 3 6 0.000074397 -0.000018568 -0.000047279 4 6 -0.000018720 0.000078226 0.000096381 5 6 0.000076651 -0.000072763 0.000075906 6 6 -0.000059233 0.000012983 -0.000106995 7 8 -0.000040672 -0.000045870 -0.000047801 8 1 0.000028643 -0.000003979 0.000008817 9 1 -0.000020485 -0.000008538 0.000019500 10 1 0.000024905 0.000003205 -0.000020431 11 1 -0.000035778 0.000006095 -0.000015157 12 6 -0.000182846 -0.000195709 0.000029503 13 6 0.000189139 0.000119710 0.000062599 14 8 -0.000128450 0.000051436 -0.000127348 15 6 0.000168195 -0.000081524 0.000132596 16 8 -0.000042655 -0.000021141 -0.000124530 17 6 0.000116867 0.000193955 -0.000106115 18 1 -0.000053133 -0.000042357 0.000022955 19 8 -0.000049552 0.000041454 0.000102616 20 1 0.000035349 0.000044680 0.000083711 21 1 0.000023248 -0.000037457 -0.000029258 22 1 -0.000003443 -0.000000140 0.000001964 23 1 -0.000002151 0.000015987 -0.000004520 24 1 -0.000018586 0.000020014 0.000016393 25 1 -0.000006928 0.000006197 -0.000003850 26 1 -0.000008260 0.000013209 0.000008967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195709 RMS 0.000072485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151266 RMS 0.000038591 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.50D-06 DEPred=-2.88D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.4270D+00 1.1015D-01 Trust test= 1.22D+00 RLast= 3.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00329 0.00396 0.00766 0.00886 Eigenvalues --- 0.01149 0.01265 0.01331 0.01787 0.02163 Eigenvalues --- 0.03006 0.03496 0.03691 0.03922 0.04544 Eigenvalues --- 0.04617 0.04716 0.04938 0.05382 0.05450 Eigenvalues --- 0.05623 0.05905 0.06126 0.06347 0.06374 Eigenvalues --- 0.06584 0.08038 0.09920 0.11917 0.13997 Eigenvalues --- 0.14459 0.15831 0.15985 0.15995 0.16000 Eigenvalues --- 0.16007 0.16021 0.16435 0.18069 0.19276 Eigenvalues --- 0.20812 0.23192 0.23619 0.24623 0.25278 Eigenvalues --- 0.25520 0.26903 0.28197 0.28640 0.29118 Eigenvalues --- 0.29148 0.29671 0.30884 0.33164 0.33469 Eigenvalues --- 0.33625 0.34110 0.34153 0.34275 0.34294 Eigenvalues --- 0.34457 0.34800 0.35039 0.35052 0.39565 Eigenvalues --- 0.42462 0.44004 0.50165 0.54006 0.54512 Eigenvalues --- 1.04722 1.06985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-2.99679837D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45981 -0.14465 -0.31019 -0.01060 0.00562 Iteration 1 RMS(Cart)= 0.00394849 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89692 -0.00000 -0.00006 -0.00000 -0.00006 2.89686 R2 2.06584 -0.00003 -0.00001 -0.00007 -0.00008 2.06575 R3 2.06887 0.00001 0.00002 0.00002 0.00004 2.06891 R4 2.07045 0.00000 0.00001 0.00000 0.00002 2.07047 R5 2.85949 0.00006 -0.00018 0.00021 0.00003 2.85953 R6 2.97100 -0.00004 -0.00006 -0.00028 -0.00034 2.97066 R7 2.08193 0.00001 0.00001 0.00004 0.00005 2.08197 R8 2.52711 0.00005 -0.00011 0.00013 0.00001 2.52713 R9 2.05618 -0.00000 0.00001 -0.00001 -0.00000 2.05618 R10 2.85464 0.00001 -0.00043 0.00025 -0.00018 2.85446 R11 2.05208 0.00001 -0.00001 0.00002 0.00002 2.05210 R12 2.92143 -0.00015 0.00040 -0.00057 -0.00016 2.92127 R13 2.08497 0.00003 0.00000 0.00006 0.00006 2.08503 R14 2.94493 -0.00009 0.00029 -0.00022 0.00007 2.94500 R15 2.66375 0.00001 0.00031 -0.00013 0.00018 2.66393 R16 2.08490 0.00003 -0.00043 0.00027 -0.00016 2.08474 R17 2.07034 0.00000 0.00002 -0.00002 -0.00000 2.07034 R18 1.84143 -0.00001 -0.00020 0.00005 -0.00015 1.84128 R19 2.88623 -0.00013 0.00027 -0.00047 -0.00020 2.88603 R20 2.92736 0.00006 -0.00025 0.00042 0.00016 2.92752 R21 2.07563 0.00001 -0.00009 0.00006 -0.00004 2.07560 R22 2.59294 0.00012 -0.00046 0.00030 -0.00016 2.59278 R23 2.27655 0.00004 -0.00006 0.00010 0.00004 2.27659 R24 2.63973 -0.00004 0.00051 -0.00023 0.00029 2.64002 R25 2.25998 0.00013 -0.00018 0.00018 -0.00000 2.25997 R26 2.87641 0.00006 -0.00024 0.00027 0.00003 2.87644 R27 2.06980 0.00004 0.00010 0.00007 0.00017 2.06997 A1 1.95398 -0.00000 0.00003 -0.00001 0.00002 1.95400 A2 1.94710 0.00000 -0.00007 0.00002 -0.00005 1.94705 A3 1.90929 -0.00001 0.00003 -0.00011 -0.00008 1.90921 A4 1.87641 0.00000 0.00004 0.00002 0.00006 1.87646 A5 1.88867 0.00001 0.00002 0.00013 0.00015 1.88882 A6 1.88619 -0.00000 -0.00005 -0.00005 -0.00010 1.88610 A7 1.98272 -0.00001 0.00015 0.00002 0.00017 1.98288 A8 1.99242 0.00004 0.00010 0.00006 0.00016 1.99258 A9 1.87148 -0.00002 0.00008 -0.00009 -0.00001 1.87147 A10 1.91914 -0.00003 -0.00045 -0.00030 -0.00076 1.91838 A11 1.87594 0.00002 0.00016 0.00012 0.00028 1.87622 A12 1.80945 -0.00000 -0.00001 0.00022 0.00020 1.80965 A13 2.08421 -0.00000 -0.00006 -0.00028 -0.00034 2.08387 A14 2.07298 0.00000 0.00015 0.00009 0.00024 2.07323 A15 2.12593 0.00000 -0.00008 0.00019 0.00011 2.12604 A16 2.06960 -0.00001 0.00025 -0.00028 -0.00003 2.06956 A17 2.14320 -0.00003 0.00001 -0.00013 -0.00012 2.14308 A18 2.06939 0.00004 -0.00018 0.00035 0.00016 2.06955 A19 1.98331 0.00002 -0.00058 0.00036 -0.00022 1.98309 A20 1.89963 -0.00002 0.00023 -0.00032 -0.00009 1.89954 A21 1.88781 0.00003 0.00075 0.00007 0.00081 1.88863 A22 1.84054 0.00004 0.00021 -0.00008 0.00013 1.84067 A23 2.02479 -0.00008 -0.00043 0.00004 -0.00038 2.02441 A24 1.81646 0.00001 -0.00013 -0.00017 -0.00030 1.81616 A25 2.00952 -0.00007 -0.00070 0.00014 -0.00056 2.00896 A26 1.90495 0.00003 0.00007 0.00036 0.00043 1.90538 A27 1.87649 -0.00000 0.00038 -0.00049 -0.00011 1.87638 A28 1.95420 0.00001 -0.00045 0.00043 -0.00002 1.95418 A29 1.84444 0.00003 0.00058 -0.00055 0.00003 1.84447 A30 1.86634 0.00000 0.00025 0.00001 0.00026 1.86661 A31 1.86738 0.00005 -0.00029 0.00025 -0.00003 1.86735 A32 1.98958 -0.00009 0.00100 -0.00093 0.00009 1.98967 A33 1.98069 -0.00002 0.00009 -0.00040 -0.00031 1.98038 A34 1.89931 -0.00000 -0.00069 -0.00010 -0.00079 1.89852 A35 1.80944 0.00007 0.00009 0.00026 0.00033 1.80977 A36 1.84714 0.00002 -0.00053 0.00044 -0.00008 1.84706 A37 1.93236 0.00004 0.00004 0.00083 0.00088 1.93324 A38 1.92836 -0.00005 0.00040 -0.00027 0.00012 1.92848 A39 2.25214 -0.00009 -0.00036 -0.00018 -0.00053 2.25161 A40 2.10201 0.00014 -0.00000 0.00038 0.00038 2.10239 A41 1.94368 0.00004 -0.00004 0.00024 0.00019 1.94387 A42 2.10365 0.00004 -0.00050 0.00030 -0.00019 2.10346 A43 1.91698 -0.00002 0.00001 -0.00001 -0.00001 1.91697 A44 2.26249 -0.00002 0.00050 -0.00031 0.00019 2.26268 A45 1.97956 0.00004 0.00034 -0.00002 0.00031 1.97987 A46 1.97452 0.00000 0.00012 -0.00022 -0.00008 1.97444 A47 1.87880 0.00001 -0.00036 0.00059 0.00023 1.87902 A48 1.81498 -0.00004 0.00048 -0.00025 0.00022 1.81519 A49 1.95490 -0.00003 -0.00037 -0.00008 -0.00045 1.95445 A50 1.85854 0.00002 -0.00023 -0.00005 -0.00028 1.85826 D1 1.03240 -0.00001 0.00010 -0.00003 0.00007 1.03247 D2 -1.18717 0.00001 0.00053 0.00032 0.00085 -1.18633 D3 3.10240 0.00000 0.00044 0.00007 0.00051 3.10292 D4 3.13616 -0.00000 0.00012 0.00000 0.00012 3.13629 D5 0.91659 0.00001 0.00055 0.00035 0.00090 0.91749 D6 -1.07702 0.00000 0.00046 0.00011 0.00057 -1.07645 D7 -1.06104 -0.00001 0.00003 -0.00011 -0.00008 -1.06112 D8 3.00257 0.00000 0.00046 0.00023 0.00069 3.00327 D9 1.00896 -0.00001 0.00037 -0.00001 0.00036 1.00933 D10 -3.07385 0.00000 0.00031 -0.00085 -0.00054 -3.07439 D11 0.07975 -0.00001 -0.00011 -0.00106 -0.00116 0.07858 D12 -0.81660 0.00002 0.00017 -0.00101 -0.00083 -0.81743 D13 2.33700 0.00001 -0.00025 -0.00121 -0.00146 2.33554 D14 1.14190 0.00002 0.00001 -0.00084 -0.00082 1.14108 D15 -1.98769 0.00000 -0.00040 -0.00104 -0.00144 -1.98913 D16 2.91960 0.00001 0.00289 0.00104 0.00394 2.92354 D17 0.85777 0.00003 0.00194 0.00155 0.00349 0.86126 D18 -1.19073 0.00001 0.00238 0.00136 0.00373 -1.18700 D19 0.66762 0.00001 0.00301 0.00122 0.00423 0.67185 D20 -1.39421 0.00004 0.00205 0.00172 0.00379 -1.39043 D21 2.84048 0.00001 0.00249 0.00154 0.00403 2.84451 D22 -1.33364 0.00000 0.00303 0.00110 0.00413 -1.32951 D23 2.88771 0.00003 0.00208 0.00160 0.00369 2.89140 D24 0.83921 -0.00000 0.00252 0.00142 0.00393 0.84315 D25 0.03533 -0.00000 -0.00135 0.00024 -0.00112 0.03421 D26 3.12811 -0.00003 0.00053 -0.00126 -0.00073 3.12738 D27 -3.11865 0.00001 -0.00093 0.00045 -0.00047 -3.11912 D28 -0.02586 -0.00002 0.00096 -0.00104 -0.00009 -0.02595 D29 3.10817 -0.00006 -0.00042 0.00096 0.00053 3.10870 D30 -1.12996 -0.00001 -0.00035 0.00086 0.00051 -1.12946 D31 0.83321 0.00001 -0.00001 0.00055 0.00053 0.83374 D32 0.01329 -0.00003 -0.00223 0.00240 0.00017 0.01346 D33 2.05834 0.00002 -0.00216 0.00230 0.00015 2.05849 D34 -2.26167 0.00004 -0.00182 0.00199 0.00016 -2.26151 D35 -0.76113 -0.00001 -0.00167 -0.00054 -0.00221 -0.76334 D36 -2.97581 0.00001 -0.00056 -0.00154 -0.00211 -2.97792 D37 1.28891 -0.00001 -0.00110 -0.00148 -0.00258 1.28633 D38 -2.84027 -0.00002 -0.00177 -0.00029 -0.00206 -2.84233 D39 1.22824 -0.00001 -0.00066 -0.00130 -0.00196 1.22628 D40 -0.79023 -0.00003 -0.00120 -0.00124 -0.00243 -0.79266 D41 1.44343 -0.00002 -0.00153 -0.00006 -0.00159 1.44185 D42 -0.77124 -0.00000 -0.00042 -0.00107 -0.00149 -0.77273 D43 -2.78971 -0.00002 -0.00095 -0.00100 -0.00196 -2.79167 D44 1.17856 0.00002 0.00426 -0.00089 0.00336 1.18192 D45 -0.88779 0.00001 0.00334 -0.00025 0.00309 -0.88470 D46 -3.04765 -0.00002 0.00375 -0.00098 0.00277 -3.04489 D47 -1.07327 0.00003 0.00474 -0.00149 0.00325 -1.07002 D48 -3.13962 0.00002 0.00383 -0.00085 0.00298 -3.13664 D49 0.98370 -0.00001 0.00423 -0.00158 0.00266 0.98636 D50 -3.08640 0.00002 0.00478 -0.00130 0.00347 -3.08293 D51 1.13044 0.00001 0.00387 -0.00067 0.00320 1.13364 D52 -1.02943 -0.00002 0.00427 -0.00139 0.00288 -1.02655 D53 -1.18749 -0.00000 -0.00720 0.00050 -0.00671 -1.19419 D54 1.00192 -0.00001 -0.00808 0.00149 -0.00659 0.99533 D55 3.02767 0.00002 -0.00767 0.00140 -0.00627 3.02140 D56 -2.28238 -0.00002 0.00482 -0.00041 0.00442 -2.27796 D57 0.89908 0.00003 0.00373 0.00163 0.00536 0.90444 D58 -0.12055 -0.00005 0.00558 -0.00127 0.00431 -0.11624 D59 3.06091 -0.00001 0.00449 0.00076 0.00525 3.06616 D60 1.91411 0.00003 0.00544 -0.00004 0.00540 1.91951 D61 -1.18761 0.00007 0.00435 0.00199 0.00634 -1.18127 D62 0.15175 -0.00004 -0.00459 -0.00065 -0.00524 0.14651 D63 2.30386 -0.00004 -0.00391 -0.00110 -0.00501 2.29885 D64 -1.97932 -0.00005 -0.00408 -0.00135 -0.00543 -1.98474 D65 -2.01587 0.00004 -0.00595 0.00056 -0.00539 -2.02126 D66 0.13625 0.00004 -0.00527 0.00010 -0.00517 0.13108 D67 2.13625 0.00003 -0.00544 -0.00014 -0.00558 2.13067 D68 2.29348 -0.00002 -0.00540 -0.00044 -0.00584 2.28764 D69 -1.83759 -0.00003 -0.00472 -0.00090 -0.00561 -1.84320 D70 0.16242 -0.00004 -0.00489 -0.00114 -0.00603 0.15639 D71 0.05110 0.00005 -0.00355 0.00206 -0.00148 0.04962 D72 -3.12640 -0.00000 -0.00258 0.00022 -0.00236 -3.12876 D73 -3.08608 0.00000 -0.00097 -0.00007 -0.00104 -3.08712 D74 0.04433 -0.00002 -0.00015 -0.00199 -0.00214 0.04219 D75 2.03887 0.00001 0.00441 0.00078 0.00518 2.04405 D76 -0.11654 -0.00001 0.00359 0.00111 0.00470 -0.11184 D77 -2.18398 0.00004 0.00389 0.00134 0.00523 -2.17875 D78 -1.11523 -0.00001 0.00531 -0.00135 0.00395 -1.11128 D79 3.01255 -0.00003 0.00449 -0.00103 0.00347 3.01602 D80 0.94511 0.00001 0.00479 -0.00079 0.00400 0.94911 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.024326 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-1.429640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022291 0.032336 -0.007714 2 6 0 0.011371 0.005419 1.524962 3 6 0 1.393225 -0.034993 2.140274 4 6 0 1.517930 -0.139437 3.467642 5 6 0 0.265666 -0.258794 4.303848 6 6 0 0.543547 -0.419090 5.816063 7 8 0 1.577305 -1.320398 6.141977 8 1 0 1.260260 -2.212559 5.911937 9 1 0 -0.398748 -0.667433 6.333215 10 1 0 0.869401 0.555305 6.196412 11 1 0 -0.316289 0.673784 4.208928 12 6 0 -0.649119 -1.343164 3.658871 13 6 0 -0.086264 -2.760418 3.742438 14 8 0 -0.131268 -3.368399 2.513279 15 6 0 -0.616188 -2.499359 1.532796 16 8 0 -0.775770 -2.878899 0.409977 17 6 0 -0.883103 -1.130356 2.142324 18 1 0 -1.927890 -0.889117 1.918540 19 8 0 0.319912 -3.359435 4.705530 20 1 0 -1.604271 -1.367721 4.200600 21 1 0 2.481657 -0.186114 3.965915 22 1 0 2.260189 0.032967 1.486300 23 1 0 -0.475285 0.933823 1.864150 24 1 0 0.526295 -0.841785 -0.428270 25 1 0 -0.992920 0.055861 -0.416888 26 1 0 0.548257 0.929696 -0.352014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532951 0.000000 3 C 2.549087 1.513196 0.000000 4 C 3.787418 2.462663 1.337298 0.000000 5 C 4.328228 2.802978 2.450006 1.510513 0.000000 6 C 5.864458 4.344763 3.792216 2.557872 1.545867 7 O 6.485882 5.052403 4.207111 2.924084 2.495219 8 H 6.450921 5.071952 4.357168 3.215402 2.718890 9 H 6.393303 4.872394 4.603466 3.487684 2.174112 10 H 6.283491 4.781321 4.132202 2.889540 2.146869 11 H 4.278570 2.785273 2.775632 2.138970 1.103350 12 C 3.973239 2.609308 2.861576 2.486288 1.558424 13 C 4.677060 3.546348 3.490524 3.085205 2.587887 14 O 4.236033 3.518489 3.684401 3.749247 3.610172 15 C 3.031551 2.582209 3.237263 3.723885 3.671039 16 O 3.047401 3.190936 3.973194 4.702661 4.807470 17 C 2.606579 1.572007 2.526162 2.916050 2.598361 18 H 2.891839 2.171596 3.436349 3.851676 3.301317 19 O 5.814410 4.640416 4.334104 3.651850 3.127023 20 H 4.723957 3.413921 3.873770 3.434246 2.176475 21 H 4.678240 3.478111 2.130842 1.085922 2.242788 22 H 2.690774 2.249320 1.088084 2.122825 3.464365 23 H 2.136384 1.101734 2.122776 2.774162 2.814866 24 H 1.093149 2.190438 2.828410 4.081025 4.775013 25 H 1.094820 2.186761 3.498716 4.629479 4.895752 26 H 1.095645 2.159994 2.802873 4.083268 4.813462 6 7 8 9 10 6 C 0.000000 7 O 1.409692 0.000000 8 H 1.933753 0.974365 0.000000 9 H 1.103195 2.089909 2.305905 0.000000 10 H 1.095578 2.005580 2.809763 1.766919 0.000000 11 H 2.125223 3.361419 3.703609 2.513614 2.317324 12 C 2.632460 3.335161 3.078617 2.769732 3.514143 13 C 3.190361 3.255597 2.611514 3.345200 4.234300 14 O 4.479083 4.503441 3.850090 4.686009 5.473779 15 C 4.900906 5.238885 4.772859 5.142690 5.769511 16 O 6.084161 6.389187 5.904319 6.333835 6.926988 17 C 4.004696 4.699676 4.469357 4.244110 4.727404 18 H 4.638924 5.505435 5.278543 4.677262 5.311438 19 O 3.151020 2.793222 1.911805 3.226873 4.224909 20 H 2.850043 3.727413 3.442087 2.547889 3.714882 21 H 2.689534 2.615282 3.063542 3.759323 2.850296 22 H 4.679536 4.896249 5.062460 5.572529 4.938854 23 H 4.299536 5.253042 5.412616 4.747886 4.551917 24 H 6.258647 6.670971 6.528089 6.826697 6.779085 25 H 6.437078 7.177664 7.090597 6.814696 6.888643 26 H 6.313827 6.949373 7.043990 6.938294 6.566977 11 12 13 14 15 11 H 0.000000 12 C 2.116936 0.000000 13 C 3.473365 1.527219 0.000000 14 O 4.387334 2.383721 1.372042 0.000000 15 C 4.161785 2.420344 2.287244 1.397041 0.000000 16 O 5.221561 3.595807 3.405106 2.253635 1.195926 17 C 2.801259 1.549177 2.419177 2.389915 1.522148 18 H 3.207147 2.206845 3.196867 3.119038 2.112401 19 O 4.113177 2.469792 1.204719 2.238216 3.417932 20 H 2.413858 1.098358 2.110418 3.003249 3.061714 21 H 2.937173 3.351836 3.642966 4.366287 4.568130 22 H 3.802840 3.883024 4.289405 4.282878 3.832542 23 H 2.364505 2.904464 4.162538 4.364496 3.452012 24 H 4.950809 4.282254 4.631543 3.933049 2.810445 25 H 4.715700 4.322878 5.104257 4.588450 3.236100 26 H 4.649207 4.763066 5.548341 5.210113 4.082506 16 17 18 19 20 16 O 0.000000 17 C 2.463726 0.000000 18 H 2.749977 1.095379 0.000000 19 O 4.459059 3.603618 4.349989 0.000000 20 H 4.164000 2.193839 2.354058 2.815024 0.000000 21 H 5.523279 3.941915 4.912236 3.910261 4.259822 22 H 4.342175 3.415256 4.310113 5.063251 4.925790 23 H 4.091670 2.122389 2.331551 5.209400 3.468532 24 H 2.558880 2.945782 3.395995 5.721631 5.122730 25 H 3.056743 2.822895 2.687261 6.294994 4.870475 26 H 4.103544 3.537560 3.820314 6.635326 5.535142 21 22 23 24 25 21 H 0.000000 22 H 2.499106 0.000000 23 H 3.796733 2.904675 0.000000 24 H 4.854092 2.727116 3.067758 0.000000 25 H 5.598231 3.769001 2.498379 1.764629 0.000000 26 H 4.860821 2.667253 2.441114 1.773258 1.772856 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 2.989215 -1.497828 -0.112496 2 6 0 1.503029 -1.359114 0.236713 3 6 0 0.576902 -1.685561 -0.914584 4 6 0 -0.742152 -1.527861 -0.760983 5 6 0 -1.256876 -0.983568 0.550678 6 6 0 -2.791927 -0.804763 0.587445 7 8 0 -3.354884 -0.228913 -0.569581 8 1 0 -3.056772 0.698224 -0.600110 9 1 0 -3.070506 -0.252230 1.500758 10 1 0 -3.238070 -1.802063 0.668928 11 1 0 -1.025648 -1.706382 1.351587 12 6 0 -0.413805 0.273846 0.920585 13 6 0 -0.629840 1.463152 -0.012839 14 8 0 0.574328 1.967479 -0.434895 15 6 0 1.642634 1.212994 0.056223 16 8 0 2.770916 1.541270 -0.166162 17 6 0 1.115062 0.031720 0.858217 18 1 0 1.580926 0.095166 1.847561 19 8 0 -1.662332 1.982505 -0.352810 20 1 0 -0.713029 0.618792 1.919517 21 1 0 -1.455226 -1.732960 -1.553880 22 1 0 1.006146 -2.053787 -1.844146 23 1 0 1.289934 -2.075050 1.046554 24 1 0 3.277265 -0.844563 -0.940292 25 1 0 3.627960 -1.249053 0.741170 26 1 0 3.199340 -2.532923 -0.403812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1469551 0.6217133 0.4586577 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 952.4305569453 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000109 0.000087 -0.001215 Ang= -0.14 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) = -689.175833091 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 0.000023848 -0.000009178 -0.000021501 2 6 -0.000088518 -0.000072006 0.000032005 3 6 0.000059049 -0.000004995 -0.000036870 4 6 0.000018284 0.000059072 0.000048589 5 6 0.000024728 -0.000038367 0.000155438 6 6 0.000045484 0.000008339 -0.000127308 7 8 -0.000052586 0.000015147 0.000054738 8 1 0.000045087 -0.000012391 -0.000047328 9 1 -0.000038487 -0.000002394 0.000022427 10 1 0.000006302 0.000012169 -0.000009207 11 1 -0.000007184 0.000007277 -0.000008478 12 6 -0.000148794 -0.000156358 -0.000022933 13 6 0.000071953 0.000129788 0.000088590 14 8 -0.000077733 0.000049483 -0.000173723 15 6 0.000107908 -0.000172982 0.000212459 16 8 -0.000007193 0.000000951 -0.000110281 17 6 0.000062006 0.000209626 -0.000118668 18 1 -0.000026886 -0.000040525 0.000017573 19 8 -0.000018953 -0.000021052 0.000026351 20 1 0.000022258 0.000036510 0.000028704 21 1 0.000011703 -0.000034370 -0.000019918 22 1 -0.000008307 -0.000001267 -0.000000834 23 1 0.000004306 0.000011059 -0.000004017 24 1 -0.000012948 0.000012734 0.000010466 25 1 -0.000006886 0.000005283 -0.000000971 26 1 -0.000008442 0.000008448 0.000004698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212459 RMS 0.000068832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124848 RMS 0.000025690 Search for a local minimum. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.48D-06 DEPred=-1.43D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 1.4270D+00 9.3663D-02 Trust test= 1.03D+00 RLast= 3.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00329 0.00393 0.00770 0.01140 Eigenvalues --- 0.01257 0.01296 0.01395 0.01789 0.02159 Eigenvalues --- 0.03017 0.03590 0.03636 0.03934 0.04513 Eigenvalues --- 0.04619 0.04716 0.04940 0.05382 0.05441 Eigenvalues --- 0.05615 0.05886 0.05956 0.06372 0.06397 Eigenvalues --- 0.06567 0.08004 0.10060 0.11911 0.14047 Eigenvalues --- 0.14426 0.15844 0.15944 0.15997 0.16001 Eigenvalues --- 0.16003 0.16011 0.16466 0.18027 0.19264 Eigenvalues --- 0.20813 0.23185 0.23655 0.24694 0.25445 Eigenvalues --- 0.25557 0.26780 0.28192 0.28665 0.29139 Eigenvalues --- 0.29149 0.29727 0.30966 0.33165 0.33474 Eigenvalues --- 0.33708 0.34119 0.34154 0.34247 0.34293 Eigenvalues --- 0.34456 0.34803 0.35037 0.35054 0.39887 Eigenvalues --- 0.42802 0.44489 0.49242 0.53756 0.54249 Eigenvalues --- 1.04619 1.06564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.79531347D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21472 0.25059 -0.46434 -0.12107 0.08859 RFO-DIIS coefs: 0.03150 Iteration 1 RMS(Cart)= 0.00280495 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 0.00001 0.00002 -0.00003 -0.00002 2.89684 R2 2.06575 -0.00002 -0.00011 0.00003 -0.00007 2.06568 R3 2.06891 0.00001 0.00001 0.00002 0.00003 2.06894 R4 2.07047 0.00000 0.00003 -0.00002 0.00001 2.07048 R5 2.85953 0.00005 -0.00016 0.00021 0.00005 2.85958 R6 2.97066 -0.00006 0.00004 -0.00050 -0.00046 2.97020 R7 2.08197 0.00001 0.00002 0.00001 0.00004 2.08201 R8 2.52713 0.00004 -0.00002 0.00008 0.00006 2.52718 R9 2.05618 -0.00001 0.00001 -0.00003 -0.00001 2.05617 R10 2.85446 0.00004 0.00007 -0.00003 0.00005 2.85450 R11 2.05210 0.00000 0.00005 -0.00003 0.00002 2.05212 R12 2.92127 -0.00011 -0.00007 -0.00023 -0.00030 2.92096 R13 2.08503 0.00001 0.00003 0.00004 0.00007 2.08510 R14 2.94500 0.00005 0.00009 0.00026 0.00035 2.94534 R15 2.66393 -0.00001 0.00014 -0.00014 0.00000 2.66393 R16 2.08474 0.00004 -0.00008 0.00010 0.00002 2.08476 R17 2.07034 0.00001 -0.00003 0.00007 0.00004 2.07038 R18 1.84128 0.00001 -0.00008 0.00000 -0.00008 1.84120 R19 2.88603 -0.00006 -0.00006 -0.00012 -0.00017 2.88585 R20 2.92752 0.00005 0.00027 0.00004 0.00030 2.92782 R21 2.07560 -0.00001 0.00001 -0.00003 -0.00003 2.07557 R22 2.59278 0.00010 -0.00015 0.00025 0.00011 2.59289 R23 2.27659 0.00002 0.00002 -0.00002 -0.00000 2.27659 R24 2.64002 -0.00012 0.00018 -0.00039 -0.00021 2.63981 R25 2.25997 0.00010 0.00001 0.00008 0.00009 2.26006 R26 2.87644 0.00008 0.00000 0.00022 0.00022 2.87666 R27 2.06997 0.00001 0.00011 0.00000 0.00011 2.07007 A1 1.95400 -0.00000 0.00003 -0.00000 0.00003 1.95403 A2 1.94705 -0.00000 -0.00003 -0.00002 -0.00005 1.94700 A3 1.90921 -0.00001 0.00001 -0.00008 -0.00008 1.90913 A4 1.87646 0.00000 0.00003 0.00001 0.00004 1.87650 A5 1.88882 0.00001 0.00005 0.00010 0.00015 1.88897 A6 1.88610 -0.00000 -0.00008 -0.00000 -0.00008 1.88602 A7 1.98288 -0.00001 0.00015 -0.00002 0.00013 1.98301 A8 1.99258 0.00001 0.00046 -0.00039 0.00007 1.99266 A9 1.87147 -0.00001 -0.00021 0.00016 -0.00005 1.87142 A10 1.91838 -0.00000 -0.00045 -0.00007 -0.00052 1.91786 A11 1.87622 0.00001 -0.00006 0.00021 0.00015 1.87636 A12 1.80965 0.00001 0.00008 0.00018 0.00026 1.80991 A13 2.08387 0.00000 -0.00031 -0.00001 -0.00032 2.08355 A14 2.07323 -0.00001 0.00020 -0.00002 0.00018 2.07340 A15 2.12604 0.00000 0.00012 0.00003 0.00015 2.12619 A16 2.06956 -0.00001 0.00034 -0.00030 0.00004 2.06960 A17 2.14308 -0.00002 -0.00034 0.00014 -0.00020 2.14289 A18 2.06955 0.00002 0.00001 0.00013 0.00014 2.06969 A19 1.98309 -0.00001 -0.00071 0.00039 -0.00031 1.98277 A20 1.89954 0.00000 0.00061 -0.00060 0.00001 1.89955 A21 1.88863 -0.00000 0.00042 0.00003 0.00044 1.88907 A22 1.84067 0.00000 0.00044 -0.00045 -0.00001 1.84066 A23 2.02441 0.00002 -0.00053 0.00062 0.00009 2.02451 A24 1.81616 -0.00001 -0.00009 -0.00015 -0.00024 1.81592 A25 2.00896 0.00001 -0.00029 0.00034 0.00006 2.00902 A26 1.90538 -0.00002 0.00007 0.00001 0.00008 1.90546 A27 1.87638 0.00000 -0.00017 0.00001 -0.00015 1.87623 A28 1.95418 0.00001 0.00016 -0.00024 -0.00007 1.95410 A29 1.84447 -0.00001 -0.00011 0.00004 -0.00007 1.84440 A30 1.86661 0.00000 0.00036 -0.00020 0.00016 1.86677 A31 1.86735 0.00005 0.00063 -0.00034 0.00029 1.86764 A32 1.98967 -0.00003 -0.00035 0.00016 -0.00018 1.98949 A33 1.98038 -0.00001 -0.00004 -0.00016 -0.00020 1.98017 A34 1.89852 -0.00000 -0.00049 -0.00004 -0.00053 1.89800 A35 1.80977 0.00002 0.00028 -0.00005 0.00023 1.81000 A36 1.84706 0.00001 -0.00021 0.00029 0.00008 1.84714 A37 1.93324 0.00002 0.00086 -0.00018 0.00068 1.93392 A38 1.92848 -0.00002 -0.00010 0.00018 0.00008 1.92856 A39 2.25161 0.00001 -0.00022 0.00010 -0.00012 2.25149 A40 2.10239 0.00001 0.00028 -0.00026 0.00003 2.10242 A41 1.94387 0.00002 0.00029 -0.00017 0.00011 1.94398 A42 2.10346 0.00003 -0.00012 0.00006 -0.00003 2.10342 A43 1.91697 0.00002 -0.00005 0.00019 0.00016 1.91712 A44 2.26268 -0.00005 0.00008 -0.00024 -0.00012 2.26256 A45 1.97987 0.00003 0.00020 -0.00003 0.00017 1.98004 A46 1.97444 0.00001 0.00033 -0.00039 -0.00005 1.97439 A47 1.87902 0.00001 0.00006 0.00028 0.00034 1.87937 A48 1.81519 -0.00004 0.00004 -0.00004 -0.00000 1.81519 A49 1.95445 -0.00001 -0.00035 0.00004 -0.00031 1.95414 A50 1.85826 0.00001 -0.00032 0.00012 -0.00020 1.85806 D1 1.03247 0.00000 -0.00008 0.00015 0.00007 1.03254 D2 -1.18633 0.00000 0.00001 0.00061 0.00062 -1.18571 D3 3.10292 -0.00000 -0.00021 0.00050 0.00029 3.10321 D4 3.13629 0.00000 -0.00005 0.00015 0.00010 3.13638 D5 0.91749 0.00000 0.00004 0.00061 0.00065 0.91814 D6 -1.07645 0.00000 -0.00018 0.00050 0.00032 -1.07613 D7 -1.06112 -0.00000 -0.00016 0.00008 -0.00008 -1.06120 D8 3.00327 -0.00000 -0.00007 0.00054 0.00047 3.00374 D9 1.00933 -0.00001 -0.00029 0.00043 0.00014 1.00947 D10 -3.07439 -0.00001 -0.00071 0.00009 -0.00062 -3.07501 D11 0.07858 -0.00001 -0.00099 -0.00026 -0.00124 0.07734 D12 -0.81743 -0.00000 -0.00035 -0.00052 -0.00086 -0.81829 D13 2.33554 -0.00001 -0.00062 -0.00087 -0.00148 2.33406 D14 1.14108 0.00001 -0.00050 -0.00023 -0.00073 1.14034 D15 -1.98913 0.00000 -0.00077 -0.00058 -0.00136 -1.99049 D16 2.92354 0.00000 0.00311 -0.00001 0.00310 2.92664 D17 0.86126 0.00003 0.00267 0.00034 0.00302 0.86427 D18 -1.18700 0.00001 0.00284 0.00023 0.00307 -1.18392 D19 0.67185 0.00001 0.00292 0.00040 0.00332 0.67517 D20 -1.39043 0.00003 0.00248 0.00075 0.00323 -1.38719 D21 2.84451 0.00001 0.00265 0.00064 0.00329 2.84780 D22 -1.32951 -0.00000 0.00314 0.00010 0.00324 -1.32626 D23 2.89140 0.00002 0.00270 0.00045 0.00316 2.89456 D24 0.84315 -0.00000 0.00287 0.00035 0.00322 0.84636 D25 0.03421 -0.00000 -0.00090 0.00016 -0.00074 0.03347 D26 3.12738 -0.00002 -0.00045 -0.00061 -0.00107 3.12631 D27 -3.11912 0.00000 -0.00062 0.00052 -0.00010 -3.11922 D28 -0.02595 -0.00001 -0.00017 -0.00025 -0.00042 -0.02638 D29 3.10870 -0.00000 -0.00077 0.00132 0.00056 3.10926 D30 -1.12946 -0.00000 -0.00024 0.00060 0.00035 -1.12910 D31 0.83374 -0.00001 0.00016 0.00014 0.00030 0.83404 D32 0.01346 0.00002 -0.00118 0.00206 0.00088 0.01434 D33 2.05849 0.00002 -0.00066 0.00133 0.00067 2.05916 D34 -2.26151 0.00000 -0.00025 0.00088 0.00062 -2.26088 D35 -0.76334 0.00001 -0.00066 -0.00013 -0.00079 -0.76413 D36 -2.97792 0.00000 -0.00072 -0.00008 -0.00080 -2.97872 D37 1.28633 0.00001 -0.00109 0.00014 -0.00095 1.28538 D38 -2.84233 0.00001 -0.00130 0.00068 -0.00061 -2.84294 D39 1.22628 0.00000 -0.00135 0.00073 -0.00063 1.22565 D40 -0.79266 0.00001 -0.00172 0.00095 -0.00077 -0.79344 D41 1.44185 0.00001 -0.00120 0.00084 -0.00036 1.44149 D42 -0.77273 0.00000 -0.00125 0.00088 -0.00037 -0.77310 D43 -2.79167 0.00001 -0.00162 0.00110 -0.00052 -2.79219 D44 1.18192 0.00001 0.00269 -0.00033 0.00236 1.18428 D45 -0.88470 0.00001 0.00260 -0.00026 0.00234 -0.88236 D46 -3.04489 0.00000 0.00188 0.00011 0.00199 -3.04290 D47 -1.07002 0.00001 0.00372 -0.00140 0.00232 -1.06771 D48 -3.13664 0.00001 0.00364 -0.00134 0.00230 -3.13434 D49 0.98636 0.00000 0.00291 -0.00096 0.00195 0.98831 D50 -3.08293 0.00000 0.00352 -0.00107 0.00244 -3.08048 D51 1.13364 0.00001 0.00343 -0.00101 0.00242 1.13606 D52 -1.02655 -0.00001 0.00270 -0.00063 0.00207 -1.02447 D53 -1.19419 0.00004 -0.00289 0.00229 -0.00060 -1.19479 D54 0.99533 0.00003 -0.00289 0.00238 -0.00050 0.99483 D55 3.02140 0.00004 -0.00244 0.00205 -0.00039 3.02101 D56 -2.27796 -0.00000 0.00261 0.00069 0.00330 -2.27466 D57 0.90444 0.00002 0.00332 0.00013 0.00345 0.90790 D58 -0.11624 -0.00002 0.00256 0.00055 0.00310 -0.11313 D59 3.06616 0.00000 0.00327 -0.00001 0.00325 3.06942 D60 1.91951 0.00001 0.00356 0.00044 0.00401 1.92352 D61 -1.18127 0.00003 0.00427 -0.00012 0.00415 -1.17712 D62 0.14651 -0.00001 -0.00377 -0.00015 -0.00392 0.14258 D63 2.29885 -0.00001 -0.00321 -0.00068 -0.00389 2.29496 D64 -1.98474 -0.00003 -0.00373 -0.00054 -0.00427 -1.98901 D65 -2.02126 0.00002 -0.00351 -0.00023 -0.00374 -2.02500 D66 0.13108 0.00002 -0.00295 -0.00075 -0.00370 0.12738 D67 2.13067 0.00000 -0.00347 -0.00061 -0.00408 2.12659 D68 2.28764 -0.00001 -0.00378 -0.00046 -0.00424 2.28340 D69 -1.84320 -0.00001 -0.00323 -0.00098 -0.00421 -1.84741 D70 0.15639 -0.00003 -0.00375 -0.00084 -0.00459 0.15181 D71 0.04962 0.00002 -0.00100 -0.00011 -0.00111 0.04851 D72 -3.12876 -0.00000 -0.00165 0.00041 -0.00124 -3.13000 D73 -3.08712 -0.00001 -0.00059 -0.00066 -0.00125 -3.08837 D74 0.04219 -0.00000 -0.00108 -0.00040 -0.00148 0.04072 D75 2.04405 0.00000 0.00308 0.00043 0.00351 2.04756 D76 -0.11184 -0.00001 0.00261 0.00072 0.00333 -0.10851 D77 -2.17875 0.00002 0.00314 0.00064 0.00377 -2.17498 D78 -1.11128 0.00001 0.00254 0.00072 0.00326 -1.10802 D79 3.01602 -0.00000 0.00207 0.00101 0.00308 3.01910 D80 0.94911 0.00002 0.00259 0.00093 0.00352 0.95263 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.018860 0.001800 NO RMS Displacement 0.002805 0.001200 NO Predicted change in Energy=-7.840083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020645 0.034230 -0.007716 2 6 0 0.010782 0.005667 1.524929 3 6 0 1.393017 -0.034951 2.139439 4 6 0 1.518068 -0.140062 3.466752 5 6 0 0.265997 -0.258927 4.303362 6 6 0 0.544733 -0.419251 5.815252 7 8 0 1.577703 -1.321639 6.140679 8 1 0 1.259565 -2.213625 5.911650 9 1 0 -0.397445 -0.666446 6.333195 10 1 0 0.872090 0.554891 6.195018 11 1 0 -0.315557 0.673976 4.208763 12 6 0 -0.650140 -1.342731 3.658907 13 6 0 -0.089650 -2.760665 3.745144 14 8 0 -0.130434 -3.369034 2.515965 15 6 0 -0.611395 -2.500292 1.533430 16 8 0 -0.765790 -2.879945 0.409876 17 6 0 -0.882104 -1.131344 2.141690 18 1 0 -1.927219 -0.892753 1.916327 19 8 0 0.311587 -3.359926 4.710152 20 1 0 -1.605531 -1.364710 4.200298 21 1 0 2.482024 -0.187901 3.964497 22 1 0 2.259716 0.032798 1.485105 23 1 0 -0.476171 0.933468 1.865397 24 1 0 0.524566 -0.839267 -0.429566 25 1 0 -0.994889 0.057957 -0.416122 26 1 0 0.546021 0.932202 -0.351333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532943 0.000000 3 C 2.549208 1.513223 0.000000 4 C 3.787424 2.462483 1.337328 0.000000 5 C 4.327994 2.802648 2.450082 1.510538 0.000000 6 C 5.864065 4.344252 3.791949 2.557494 1.545706 7 O 6.485797 5.051943 4.207089 2.923964 2.495128 8 H 6.451873 5.072282 4.358212 3.216212 2.719304 9 H 6.393191 4.872146 4.603491 3.487515 2.174040 10 H 6.282512 4.780506 4.131223 2.888544 2.146628 11 H 4.277967 2.784978 2.775591 2.139023 1.103386 12 C 3.973676 2.609379 2.862440 2.486858 1.558608 13 C 4.680551 3.548526 3.493724 3.087040 2.587815 14 O 4.239575 3.520043 3.684940 3.748041 3.608977 15 C 3.032887 2.582055 3.234628 3.720622 3.669613 16 O 3.047175 3.189539 3.968101 4.697601 4.805575 17 C 2.606427 1.571761 2.525521 2.915347 2.598475 18 H 2.890573 2.171681 3.436505 3.852319 3.303009 19 O 5.819211 4.643634 4.339760 3.656387 3.127899 20 H 4.723226 3.412917 3.873847 3.434344 2.176234 21 H 4.678269 3.477930 2.130767 1.085933 2.242911 22 H 2.691088 2.249450 1.088076 2.122934 3.464475 23 H 2.136354 1.101752 2.122922 2.773769 2.813590 24 H 1.093110 2.190419 2.828589 4.081326 4.775380 25 H 1.094837 2.186730 3.498802 4.629349 4.895281 26 H 1.095649 2.159932 2.802986 4.083185 4.812836 6 7 8 9 10 6 C 0.000000 7 O 1.409693 0.000000 8 H 1.933923 0.974324 0.000000 9 H 1.103209 2.089868 2.305893 0.000000 10 H 1.095599 2.005544 2.809825 1.767053 0.000000 11 H 2.125099 3.361430 3.703927 2.513294 2.317304 12 C 2.632557 3.335104 3.079006 2.770023 3.514258 13 C 3.189045 3.254143 2.610245 3.343426 4.233171 14 O 4.476870 4.499790 3.846784 4.684711 5.471533 15 C 4.899119 5.235276 4.769851 5.142617 5.767606 16 O 6.081988 6.384542 5.900472 6.334111 6.924494 17 C 4.004746 4.698805 4.468856 4.244966 4.727584 18 H 4.640729 5.505776 5.278532 4.679759 5.314038 19 O 3.150107 2.793577 1.912137 3.223636 4.224309 20 H 2.850544 3.728259 3.443567 2.548783 3.715156 21 H 2.689222 2.615134 3.064208 3.759132 2.849360 22 H 4.679282 4.896326 5.063697 5.572559 4.937750 23 H 4.298075 5.251851 5.411945 4.746276 4.550467 24 H 6.258959 6.671574 6.529939 6.827511 6.778611 25 H 6.436473 7.177266 7.091076 6.814321 6.887650 26 H 6.312939 6.949129 7.044881 6.937486 6.565318 11 12 13 14 15 11 H 0.000000 12 C 2.116930 0.000000 13 C 3.473145 1.527129 0.000000 14 O 4.387000 2.383761 1.372100 0.000000 15 C 4.161840 2.420559 2.287289 1.396929 0.000000 16 O 5.221552 3.596194 3.405203 2.253552 1.195971 17 C 2.802311 1.549335 2.419449 2.390052 1.522263 18 H 3.210507 2.206807 3.195360 3.117687 2.112389 19 O 4.113036 2.469637 1.204717 2.238285 3.417956 20 H 2.412539 1.098344 2.110391 3.005030 3.064317 21 H 2.937509 3.352233 3.644275 4.363804 4.563604 22 H 3.802822 3.883910 4.293103 4.283451 3.829120 23 H 2.363154 2.903107 4.162868 4.365123 3.452420 24 H 4.950738 4.283576 4.636511 3.937626 2.811186 25 H 4.714927 4.322805 5.106880 4.592242 3.239207 26 H 4.647954 4.763208 5.551799 5.213408 4.083376 16 17 18 19 20 16 O 0.000000 17 C 2.463801 0.000000 18 H 2.750862 1.095436 0.000000 19 O 4.459091 3.603952 4.347948 0.000000 20 H 4.167542 2.194464 2.354305 2.813570 0.000000 21 H 5.516405 3.940820 4.912559 3.915168 4.260116 22 H 4.335190 3.414288 4.309643 5.070178 4.925996 23 H 4.092009 2.122397 2.333070 5.210223 3.465377 24 H 2.556178 2.945401 3.393718 5.728506 5.123382 25 H 3.060397 2.823041 2.685778 6.298213 4.869107 26 H 4.102773 3.537362 3.819641 6.640478 5.533745 21 22 23 24 25 21 H 0.000000 22 H 2.499103 0.000000 23 H 3.796658 2.905324 0.000000 24 H 4.854246 2.727124 3.067722 0.000000 25 H 5.598142 3.769317 2.498183 1.764635 0.000000 26 H 4.860981 2.667993 2.441060 1.773325 1.772824 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 2.992420 -1.494724 -0.108224 2 6 0 1.505549 -1.357086 0.238451 3 6 0 0.581439 -1.684808 -0.914139 4 6 0 -0.737996 -1.528630 -0.761999 5 6 0 -1.254932 -0.985770 0.549415 6 6 0 -2.790170 -0.809585 0.584230 7 8 0 -3.352529 -0.233251 -0.572846 8 1 0 -3.056550 0.694578 -0.601768 9 1 0 -3.071047 -0.258653 1.497823 10 1 0 -3.234624 -1.807826 0.663689 11 1 0 -1.023570 -1.708720 1.350212 12 6 0 -0.414253 0.272799 0.921599 13 6 0 -0.633490 1.463408 -0.009266 14 8 0 0.569221 1.968755 -0.434435 15 6 0 1.639395 1.214831 0.053147 16 8 0 2.766815 1.543389 -0.173396 17 6 0 1.115200 0.033745 0.857846 18 1 0 1.581866 0.100311 1.846670 19 8 0 -1.667230 1.983035 -0.344991 20 1 0 -0.714331 0.614767 1.921285 21 1 0 -1.449729 -1.733740 -1.556113 22 1 0 1.012326 -2.052018 -1.843334 23 1 0 1.291806 -2.072686 1.048443 24 1 0 3.281332 -0.841587 -0.935769 25 1 0 3.629502 -1.245100 0.746459 26 1 0 3.203826 -2.529822 -0.398614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1464254 0.6220062 0.4586913 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 952.4387083695 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000086 0.000056 -0.000792 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) = -689.175833885 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -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 0.000023670 0.000004123 -0.000019662 2 6 -0.000068292 -0.000047525 0.000027566 3 6 0.000019685 -0.000002945 0.000000797 4 6 0.000027937 0.000021992 -0.000017196 5 6 0.000036435 -0.000007778 0.000091719 6 6 0.000002145 -0.000004614 -0.000052702 7 8 0.000013876 0.000022275 0.000031283 8 1 -0.000010804 -0.000011328 -0.000011908 9 1 -0.000021336 0.000009117 0.000021757 10 1 -0.000008061 -0.000003570 0.000001570 11 1 0.000020839 -0.000007044 -0.000014108 12 6 -0.000096611 -0.000103758 -0.000028774 13 6 0.000020043 0.000089939 0.000030132 14 8 -0.000059653 0.000040441 -0.000124443 15 6 0.000080291 -0.000142895 0.000133544 16 8 -0.000001128 0.000007430 -0.000052280 17 6 0.000023913 0.000137327 -0.000047754 18 1 -0.000009644 -0.000028001 0.000018036 19 8 0.000020508 -0.000009558 0.000016280 20 1 0.000018237 0.000029289 -0.000009882 21 1 -0.000005789 -0.000009151 0.000001209 22 1 -0.000005395 -0.000001686 -0.000000297 23 1 0.000000077 0.000001810 -0.000001594 24 1 -0.000006938 0.000006772 0.000006014 25 1 -0.000006931 0.000004597 0.000001960 26 1 -0.000007072 0.000004740 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142895 RMS 0.000043991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107090 RMS 0.000017294 Search for a local minimum. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -7.93D-07 DEPred=-7.84D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.14D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00329 0.00418 0.00768 0.01073 Eigenvalues --- 0.01238 0.01257 0.01473 0.01788 0.02240 Eigenvalues --- 0.03016 0.03572 0.03745 0.03964 0.04516 Eigenvalues --- 0.04640 0.04726 0.04938 0.05377 0.05383 Eigenvalues --- 0.05590 0.05751 0.06023 0.06383 0.06406 Eigenvalues --- 0.06647 0.08022 0.09952 0.11921 0.14095 Eigenvalues --- 0.14596 0.15850 0.15978 0.15997 0.16000 Eigenvalues --- 0.16008 0.16030 0.16679 0.18613 0.19224 Eigenvalues --- 0.20912 0.23285 0.23698 0.24629 0.25144 Eigenvalues --- 0.25542 0.26808 0.27808 0.28818 0.29105 Eigenvalues --- 0.29221 0.29646 0.30697 0.33257 0.33472 Eigenvalues --- 0.33557 0.34139 0.34154 0.34277 0.34301 Eigenvalues --- 0.34438 0.34816 0.35036 0.35059 0.40112 Eigenvalues --- 0.42603 0.43603 0.49346 0.53775 0.54249 Eigenvalues --- 1.04592 1.06144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-7.45959410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48679 -0.02764 -0.65241 0.11535 0.06069 RFO-DIIS coefs: 0.01501 0.00220 Iteration 1 RMS(Cart)= 0.00218972 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89684 0.00001 -0.00001 0.00006 0.00005 2.89689 R2 2.06568 -0.00001 -0.00007 0.00000 -0.00007 2.06561 R3 2.06894 0.00001 0.00003 0.00001 0.00003 2.06897 R4 2.07048 0.00000 0.00001 0.00000 0.00001 2.07049 R5 2.85958 0.00003 0.00010 0.00000 0.00010 2.85968 R6 2.97020 -0.00005 -0.00035 -0.00004 -0.00039 2.96981 R7 2.08201 0.00000 0.00004 -0.00002 0.00001 2.08202 R8 2.52718 0.00001 0.00007 -0.00003 0.00004 2.52723 R9 2.05617 -0.00000 -0.00001 -0.00000 -0.00002 2.05615 R10 2.85450 0.00002 0.00009 -0.00003 0.00006 2.85456 R11 2.05212 -0.00000 0.00002 -0.00001 0.00001 2.05212 R12 2.92096 -0.00002 -0.00034 0.00012 -0.00022 2.92074 R13 2.08510 -0.00002 0.00005 -0.00005 0.00000 2.08510 R14 2.94534 0.00005 0.00011 0.00021 0.00032 2.94566 R15 2.66393 0.00000 -0.00002 0.00005 0.00003 2.66396 R16 2.08476 0.00003 0.00008 -0.00001 0.00007 2.08483 R17 2.07038 -0.00000 0.00002 -0.00002 0.00000 2.07038 R18 1.84120 0.00002 -0.00003 0.00001 -0.00001 1.84119 R19 2.88585 -0.00004 -0.00027 0.00003 -0.00023 2.88562 R20 2.92782 -0.00001 0.00030 -0.00016 0.00014 2.92796 R21 2.07557 -0.00002 0.00000 -0.00008 -0.00008 2.07549 R22 2.59289 0.00006 0.00015 0.00001 0.00016 2.59305 R23 2.27659 0.00002 0.00003 -0.00003 0.00000 2.27659 R24 2.63981 -0.00011 -0.00017 -0.00018 -0.00035 2.63947 R25 2.26006 0.00005 0.00010 -0.00003 0.00008 2.26013 R26 2.87666 0.00006 0.00021 0.00010 0.00031 2.87697 R27 2.07007 -0.00000 0.00009 -0.00004 0.00005 2.07013 A1 1.95403 -0.00000 0.00001 0.00002 0.00003 1.95406 A2 1.94700 -0.00001 -0.00002 -0.00008 -0.00011 1.94689 A3 1.90913 0.00000 -0.00008 0.00008 0.00000 1.90913 A4 1.87650 0.00000 0.00003 0.00001 0.00004 1.87654 A5 1.88897 0.00000 0.00013 0.00000 0.00013 1.88910 A6 1.88602 -0.00000 -0.00006 -0.00003 -0.00009 1.88592 A7 1.98301 -0.00001 0.00009 0.00004 0.00013 1.98314 A8 1.99266 0.00001 0.00010 0.00016 0.00026 1.99292 A9 1.87142 -0.00001 -0.00007 -0.00006 -0.00013 1.87129 A10 1.91786 -0.00001 -0.00044 -0.00002 -0.00046 1.91740 A11 1.87636 0.00001 0.00014 -0.00010 0.00004 1.87641 A12 1.80991 0.00000 0.00022 -0.00007 0.00016 1.81007 A13 2.08355 0.00001 -0.00029 -0.00002 -0.00031 2.08324 A14 2.07340 -0.00001 0.00015 -0.00001 0.00014 2.07354 A15 2.12619 -0.00000 0.00015 0.00002 0.00017 2.12636 A16 2.06960 -0.00001 -0.00006 -0.00015 -0.00021 2.06939 A17 2.14289 0.00001 -0.00016 0.00022 0.00006 2.14295 A18 2.06969 0.00000 0.00020 -0.00003 0.00016 2.06986 A19 1.98277 0.00003 -0.00008 0.00025 0.00018 1.98295 A20 1.89955 -0.00001 -0.00009 -0.00021 -0.00030 1.89925 A21 1.88907 -0.00002 0.00031 -0.00018 0.00013 1.88920 A22 1.84066 -0.00001 -0.00000 -0.00010 -0.00010 1.84056 A23 2.02451 0.00001 0.00002 0.00018 0.00020 2.02471 A24 1.81592 0.00000 -0.00019 0.00001 -0.00019 1.81573 A25 2.00902 0.00003 0.00003 0.00013 0.00015 2.00918 A26 1.90546 -0.00000 0.00014 -0.00004 0.00010 1.90556 A27 1.87623 -0.00001 -0.00021 0.00005 -0.00016 1.87607 A28 1.95410 -0.00001 0.00002 0.00002 0.00005 1.95415 A29 1.84440 -0.00001 -0.00011 0.00001 -0.00011 1.84429 A30 1.86677 -0.00001 0.00011 -0.00020 -0.00008 1.86669 A31 1.86764 -0.00002 0.00031 -0.00027 0.00004 1.86769 A32 1.98949 -0.00003 -0.00044 0.00006 -0.00038 1.98911 A33 1.98017 0.00001 -0.00024 0.00001 -0.00023 1.97994 A34 1.89800 -0.00000 -0.00037 0.00009 -0.00028 1.89771 A35 1.81000 0.00001 0.00024 -0.00009 0.00016 1.81016 A36 1.84714 0.00002 0.00018 0.00023 0.00040 1.84754 A37 1.93392 -0.00001 0.00072 -0.00030 0.00041 1.93433 A38 1.92856 -0.00001 -0.00005 0.00013 0.00008 1.92865 A39 2.25149 0.00000 -0.00017 0.00010 -0.00007 2.25142 A40 2.10242 0.00000 0.00019 -0.00020 -0.00001 2.10241 A41 1.94398 0.00001 0.00016 -0.00012 0.00003 1.94402 A42 2.10342 0.00002 0.00006 -0.00005 0.00001 2.10343 A43 1.91712 0.00001 0.00008 0.00006 0.00014 1.91727 A44 2.26256 -0.00003 -0.00016 -0.00000 -0.00016 2.26240 A45 1.98004 0.00001 0.00009 -0.00014 -0.00005 1.97999 A46 1.97439 0.00000 -0.00007 0.00015 0.00008 1.97447 A47 1.87937 0.00001 0.00040 0.00004 0.00043 1.87980 A48 1.81519 -0.00002 -0.00009 0.00002 -0.00007 1.81513 A49 1.95414 -0.00001 -0.00024 -0.00007 -0.00030 1.95383 A50 1.85806 0.00001 -0.00014 0.00001 -0.00013 1.85793 D1 1.03254 0.00000 0.00001 0.00010 0.00010 1.03264 D2 -1.18571 0.00001 0.00046 -0.00006 0.00040 -1.18530 D3 3.10321 0.00000 0.00018 -0.00003 0.00015 3.10336 D4 3.13638 -0.00000 0.00004 0.00006 0.00010 3.13648 D5 0.91814 0.00000 0.00049 -0.00009 0.00040 0.91854 D6 -1.07613 0.00000 0.00021 -0.00007 0.00015 -1.07599 D7 -1.06120 -0.00001 -0.00011 0.00003 -0.00008 -1.06128 D8 3.00374 -0.00000 0.00035 -0.00013 0.00022 3.00395 D9 1.00947 -0.00000 0.00007 -0.00010 -0.00004 1.00943 D10 -3.07501 -0.00001 -0.00068 -0.00037 -0.00105 -3.07606 D11 0.07734 -0.00001 -0.00110 -0.00034 -0.00145 0.07590 D12 -0.81829 -0.00000 -0.00086 -0.00012 -0.00098 -0.81927 D13 2.33406 -0.00001 -0.00127 -0.00010 -0.00137 2.33269 D14 1.14034 0.00000 -0.00074 -0.00026 -0.00099 1.13935 D15 -1.99049 -0.00000 -0.00116 -0.00024 -0.00139 -1.99188 D16 2.92664 0.00000 0.00233 0.00048 0.00281 2.92945 D17 0.86427 0.00002 0.00243 0.00045 0.00288 0.86715 D18 -1.18392 0.00000 0.00238 0.00032 0.00271 -1.18121 D19 0.67517 0.00001 0.00251 0.00030 0.00282 0.67799 D20 -1.38719 0.00002 0.00261 0.00027 0.00288 -1.38431 D21 2.84780 0.00000 0.00257 0.00014 0.00271 2.85051 D22 -1.32626 0.00000 0.00243 0.00046 0.00288 -1.32338 D23 2.89456 0.00001 0.00253 0.00042 0.00295 2.89751 D24 0.84636 -0.00000 0.00248 0.00030 0.00278 0.84914 D25 0.03347 -0.00001 -0.00040 -0.00037 -0.00077 0.03269 D26 3.12631 -0.00001 -0.00100 0.00040 -0.00060 3.12572 D27 -3.11922 -0.00001 0.00003 -0.00039 -0.00036 -3.11959 D28 -0.02638 -0.00001 -0.00057 0.00038 -0.00019 -0.02656 D29 3.10926 0.00001 0.00059 0.00078 0.00137 3.11062 D30 -1.12910 0.00000 0.00048 0.00067 0.00115 -1.12796 D31 0.83404 -0.00001 0.00036 0.00048 0.00085 0.83488 D32 0.01434 0.00001 0.00117 0.00003 0.00120 0.01554 D33 2.05916 0.00000 0.00106 -0.00008 0.00098 2.06014 D34 -2.26088 -0.00001 0.00095 -0.00027 0.00068 -2.26020 D35 -0.76413 -0.00000 -0.00112 0.00007 -0.00105 -0.76518 D36 -2.97872 -0.00001 -0.00129 -0.00003 -0.00133 -2.98004 D37 1.28538 0.00000 -0.00139 0.00019 -0.00120 1.28418 D38 -2.84294 0.00000 -0.00096 0.00025 -0.00072 -2.84366 D39 1.22565 -0.00001 -0.00114 0.00015 -0.00099 1.22466 D40 -0.79344 0.00001 -0.00123 0.00037 -0.00086 -0.79430 D41 1.44149 0.00000 -0.00073 0.00021 -0.00052 1.44097 D42 -0.77310 -0.00001 -0.00091 0.00011 -0.00080 -0.77390 D43 -2.79219 0.00000 -0.00100 0.00033 -0.00067 -2.79286 D44 1.18428 0.00000 0.00125 -0.00035 0.00090 1.18518 D45 -0.88236 0.00001 0.00143 -0.00029 0.00114 -0.88122 D46 -3.04290 0.00001 0.00094 0.00003 0.00098 -3.04192 D47 -1.06771 -0.00002 0.00106 -0.00069 0.00038 -1.06733 D48 -3.13434 -0.00002 0.00124 -0.00062 0.00062 -3.13373 D49 0.98831 -0.00002 0.00076 -0.00030 0.00046 0.98876 D50 -3.08048 -0.00002 0.00118 -0.00066 0.00052 -3.07996 D51 1.13606 -0.00001 0.00136 -0.00060 0.00076 1.13683 D52 -1.02447 -0.00001 0.00088 -0.00028 0.00060 -1.02387 D53 -1.19479 -0.00000 -0.00037 0.00002 -0.00035 -1.19514 D54 0.99483 0.00001 -0.00013 0.00009 -0.00004 0.99479 D55 3.02101 -0.00000 -0.00005 -0.00013 -0.00017 3.02084 D56 -2.27466 -0.00001 0.00194 0.00014 0.00208 -2.27258 D57 0.90790 -0.00001 0.00267 -0.00075 0.00192 0.90982 D58 -0.11313 -0.00001 0.00155 0.00013 0.00167 -0.11146 D59 3.06942 -0.00001 0.00228 -0.00076 0.00152 3.07093 D60 1.92352 -0.00001 0.00253 -0.00016 0.00238 1.92589 D61 -1.17712 -0.00000 0.00326 -0.00105 0.00222 -1.17490 D62 0.14258 -0.00001 -0.00273 -0.00011 -0.00283 0.13975 D63 2.29496 -0.00002 -0.00282 0.00001 -0.00281 2.29215 D64 -1.98901 -0.00002 -0.00314 0.00000 -0.00313 -1.99214 D65 -2.02500 0.00001 -0.00221 -0.00013 -0.00234 -2.02734 D66 0.12738 0.00001 -0.00230 -0.00001 -0.00231 0.12507 D67 2.12659 0.00000 -0.00262 -0.00002 -0.00264 2.12396 D68 2.28340 -0.00001 -0.00285 -0.00022 -0.00306 2.28034 D69 -1.84741 -0.00002 -0.00294 -0.00010 -0.00304 -1.85044 D70 0.15181 -0.00002 -0.00326 -0.00010 -0.00336 0.14845 D71 0.04851 0.00001 -0.00003 -0.00022 -0.00025 0.04826 D72 -3.13000 0.00000 -0.00070 0.00059 -0.00011 -3.13011 D73 -3.08837 -0.00000 -0.00070 -0.00052 -0.00122 -3.08958 D74 0.04072 -0.00000 -0.00158 0.00022 -0.00136 0.03936 D75 2.04756 -0.00000 0.00248 -0.00021 0.00227 2.04983 D76 -0.10851 -0.00001 0.00246 -0.00013 0.00233 -0.10618 D77 -2.17498 0.00001 0.00283 -0.00007 0.00276 -2.17221 D78 -1.10802 0.00000 0.00150 0.00062 0.00211 -1.10591 D79 3.01910 -0.00000 0.00148 0.00069 0.00217 3.02127 D80 0.95263 0.00002 0.00185 0.00075 0.00260 0.95523 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013455 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-3.373154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019014 0.036421 -0.007541 2 6 0 0.010377 0.005623 1.525093 3 6 0 1.393077 -0.035713 2.138642 4 6 0 1.518609 -0.141529 3.465876 5 6 0 0.266579 -0.259373 4.302747 6 6 0 0.545164 -0.418737 5.814646 7 8 0 1.576870 -1.322252 6.141022 8 1 0 1.257415 -2.214061 5.913172 9 1 0 -0.397351 -0.663888 6.333021 10 1 0 0.874041 0.555309 6.193343 11 1 0 -0.314317 0.673881 4.207549 12 6 0 -0.650600 -1.342849 3.658816 13 6 0 -0.091258 -2.761001 3.746734 14 8 0 -0.129510 -3.369803 2.517594 15 6 0 -0.607840 -2.501349 1.533782 16 8 0 -0.758670 -2.881013 0.409705 17 6 0 -0.881314 -1.132392 2.141203 18 1 0 -1.926721 -0.895813 1.914942 19 8 0 0.307459 -3.360140 4.712862 20 1 0 -1.606103 -1.363045 4.199995 21 1 0 2.482712 -0.190476 3.963239 22 1 0 2.259432 0.031716 1.483834 23 1 0 -0.476490 0.932888 1.867167 24 1 0 0.522596 -0.836402 -0.431087 25 1 0 -0.996906 0.060711 -0.414997 26 1 0 0.543928 0.935008 -0.350270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532967 0.000000 3 C 2.549383 1.513278 0.000000 4 C 3.787490 2.462328 1.337350 0.000000 5 C 4.327513 2.802004 2.449974 1.510570 0.000000 6 C 5.863605 4.343540 3.791921 2.557569 1.545588 7 O 6.486735 5.052124 4.208088 2.924706 2.495161 8 H 6.453925 5.073198 4.360124 3.217588 2.719565 9 H 6.392692 4.871412 4.603590 3.487733 2.174039 10 H 6.281025 4.779187 4.130291 2.887928 2.146408 11 H 4.276032 2.783445 2.774724 2.138829 1.103387 12 C 3.974033 2.609222 2.862891 2.487140 1.558777 13 C 4.683195 3.549680 3.495198 3.087425 2.587536 14 O 4.242726 3.521097 3.684838 3.746637 3.608107 15 C 3.034616 2.582087 3.232473 3.718000 3.668547 16 O 3.048000 3.188760 3.964211 4.693715 4.804156 17 C 2.606495 1.571554 2.524988 2.914824 2.598479 18 H 2.889790 2.171846 3.436694 3.852874 3.304124 19 O 5.822545 4.645266 4.342464 3.658049 3.128038 20 H 4.722591 3.411944 3.873766 3.434365 2.176140 21 H 4.678502 3.477852 2.130824 1.085937 2.243047 22 H 2.691411 2.249585 1.088068 2.123045 3.464458 23 H 2.136284 1.101760 2.123009 2.773204 2.811705 24 H 1.093071 2.190436 2.828842 4.081815 4.775740 25 H 1.094854 2.186687 3.498913 4.629243 4.894483 26 H 1.095654 2.159958 2.803219 4.083125 4.811865 6 7 8 9 10 6 C 0.000000 7 O 1.409708 0.000000 8 H 1.933959 0.974316 0.000000 9 H 1.103244 2.089941 2.305984 0.000000 10 H 1.095600 2.005478 2.809784 1.767028 0.000000 11 H 2.124919 3.361465 3.704011 2.512797 2.317246 12 C 2.632762 3.335175 3.079229 2.770649 3.514450 13 C 3.188650 3.253500 2.609888 3.343719 4.232684 14 O 4.475994 4.498158 3.845679 4.685210 5.470352 15 C 4.898212 5.233535 4.768728 5.143273 5.766337 16 O 6.080803 6.382200 5.898947 6.334972 6.922754 17 C 4.004788 4.698645 4.468995 4.245592 4.727520 18 H 4.641714 5.506065 5.278479 4.681045 5.315518 19 O 3.149965 2.793570 1.912239 3.223576 4.224167 20 H 2.850748 3.728346 3.443681 2.549451 3.715459 21 H 2.689591 2.616143 3.065696 3.759620 2.849102 22 H 4.679481 4.897807 5.066220 5.572878 4.936895 23 H 4.295725 5.250502 5.411088 4.743396 4.547779 24 H 6.259722 6.673841 6.533569 6.828559 6.778159 25 H 6.435550 7.177625 7.092410 6.813241 6.885871 26 H 6.311800 6.949753 7.046731 6.936055 6.562928 11 12 13 14 15 11 H 0.000000 12 C 2.116930 0.000000 13 C 3.472826 1.527007 0.000000 14 O 4.386511 2.383792 1.372184 0.000000 15 C 4.161402 2.420686 2.287233 1.396746 0.000000 16 O 5.220952 3.596436 3.405232 2.253432 1.196012 17 C 2.802480 1.549410 2.419563 2.390164 1.522429 18 H 3.212450 2.206677 3.194263 3.116694 2.112457 19 O 4.112818 2.469485 1.204718 2.238356 3.417872 20 H 2.412019 1.098303 2.110564 3.006306 3.066098 21 H 2.937715 3.352354 3.644146 4.361389 4.560034 22 H 3.801997 3.884361 4.294849 4.283227 3.826246 23 H 2.360248 2.901603 4.162451 4.365387 3.452880 24 H 4.949578 4.284878 4.640591 3.941837 2.812587 25 H 4.712732 4.322715 5.109038 4.595747 3.242416 26 H 4.645265 4.763224 5.554223 5.216279 4.084700 16 17 18 19 20 16 O 0.000000 17 C 2.463900 0.000000 18 H 2.751564 1.095463 0.000000 19 O 4.459076 3.604091 4.346588 0.000000 20 H 4.169973 2.194800 2.354266 2.813030 0.000000 21 H 5.511184 3.940011 4.912852 3.916687 4.260209 22 H 4.329744 3.413439 4.309297 5.073609 4.925977 23 H 4.092635 2.122348 2.334438 5.209861 3.462574 24 H 2.555192 2.945377 3.392128 5.733738 5.124025 25 H 3.064414 2.823299 2.684792 6.300677 4.867890 26 H 4.103211 3.537357 3.819319 6.643759 5.532504 21 22 23 24 25 21 H 0.000000 22 H 2.499334 0.000000 23 H 3.796358 2.905912 0.000000 24 H 4.854830 2.727114 3.067659 0.000000 25 H 5.598195 3.769634 2.497959 1.764641 0.000000 26 H 4.861271 2.668863 2.440960 1.773381 1.772782 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 2.994534 -1.493429 -0.104751 2 6 0 1.507057 -1.355691 0.239381 3 6 0 0.584710 -1.683391 -0.914699 4 6 0 -0.735002 -1.528103 -0.763867 5 6 0 -1.253444 -0.987292 0.547836 6 6 0 -2.788850 -0.813560 0.582349 7 8 0 -3.351815 -0.235799 -0.573738 8 1 0 -3.057604 0.692647 -0.600575 9 1 0 -3.071105 -0.265119 1.497057 10 1 0 -3.231643 -1.812722 0.659475 11 1 0 -1.021336 -1.710914 1.347811 12 6 0 -0.414510 0.272011 0.922177 13 6 0 -0.635837 1.463452 -0.006926 14 8 0 0.565944 1.969872 -0.433715 15 6 0 1.637252 1.216243 0.051304 16 8 0 2.764122 1.544968 -0.177929 17 6 0 1.115308 0.035035 0.857599 18 1 0 1.582320 0.103601 1.846153 19 8 0 -1.670426 1.982871 -0.340354 20 1 0 -0.715226 0.611569 1.922446 21 1 0 -1.445773 -1.732619 -1.559000 22 1 0 1.017003 -2.049394 -1.843707 23 1 0 1.292035 -2.071256 1.049078 24 1 0 3.284944 -0.840306 -0.931732 25 1 0 3.630079 -1.243871 0.751115 26 1 0 3.206399 -2.528576 -0.394652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1461422 0.6221417 0.4587007 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 952.4404782979 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000163 0.000035 -0.000530 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) = -689.175834182 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.000004727 -0.000006251 0.000001968 2 6 -0.000028848 -0.000018028 0.000009815 3 6 -0.000005567 -0.000000098 0.000009544 4 6 0.000020086 0.000012238 -0.000025421 5 6 0.000024523 0.000006358 0.000034815 6 6 0.000003697 0.000002830 -0.000001017 7 8 0.000011774 0.000012916 0.000011329 8 1 -0.000012956 -0.000006244 -0.000003252 9 1 -0.000002910 0.000000332 0.000003390 10 1 -0.000012703 0.000000872 0.000005944 11 1 0.000017058 -0.000009875 -0.000004542 12 6 -0.000027420 -0.000030506 -0.000020903 13 6 -0.000008136 0.000022008 0.000019353 14 8 -0.000028476 0.000032541 -0.000045736 15 6 0.000041132 -0.000063711 0.000036244 16 8 0.000003764 0.000019100 -0.000016672 17 6 0.000003572 0.000050102 -0.000013157 18 1 -0.000000181 -0.000009324 0.000003299 19 8 0.000019380 -0.000007324 -0.000003592 20 1 0.000006404 0.000006953 -0.000018245 21 1 -0.000009887 0.000001727 0.000009572 22 1 -0.000001162 -0.000007738 -0.000000089 23 1 -0.000008771 -0.000001183 0.000003205 24 1 0.000000692 -0.000008961 0.000000709 25 1 -0.000006354 0.000002680 0.000002770 26 1 -0.000003436 -0.000001413 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063711 RMS 0.000017786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056394 RMS 0.000010493 Search for a local minimum. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -2.97D-07 DEPred=-3.37D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.55D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00081 0.00331 0.00418 0.00698 0.01027 Eigenvalues --- 0.01258 0.01273 0.01554 0.01801 0.02233 Eigenvalues --- 0.03001 0.03542 0.03745 0.03965 0.04524 Eigenvalues --- 0.04642 0.04745 0.04934 0.05332 0.05387 Eigenvalues --- 0.05600 0.05853 0.06110 0.06353 0.06424 Eigenvalues --- 0.06613 0.08037 0.09915 0.11932 0.14147 Eigenvalues --- 0.14619 0.15892 0.15980 0.15997 0.16006 Eigenvalues --- 0.16013 0.16084 0.17023 0.18590 0.19153 Eigenvalues --- 0.20792 0.23248 0.23947 0.24238 0.24778 Eigenvalues --- 0.25556 0.26987 0.27766 0.28851 0.29155 Eigenvalues --- 0.29332 0.29716 0.30662 0.33259 0.33475 Eigenvalues --- 0.33544 0.34142 0.34156 0.34283 0.34310 Eigenvalues --- 0.34494 0.34814 0.35038 0.35070 0.40194 Eigenvalues --- 0.41718 0.43156 0.50258 0.53883 0.54264 Eigenvalues --- 1.04667 1.06135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.42778439D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10432 0.11462 -0.15518 -0.17473 0.08830 RFO-DIIS coefs: 0.04288 -0.01318 -0.00703 Iteration 1 RMS(Cart)= 0.00061555 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89689 -0.00001 -0.00000 -0.00001 -0.00001 2.89688 R2 2.06561 0.00001 -0.00001 0.00001 -0.00000 2.06560 R3 2.06897 0.00000 0.00001 0.00001 0.00002 2.06899 R4 2.07049 -0.00000 -0.00000 -0.00000 -0.00001 2.07048 R5 2.85968 0.00001 0.00006 -0.00000 0.00006 2.85975 R6 2.96981 -0.00006 -0.00018 -0.00011 -0.00029 2.96952 R7 2.08202 0.00000 0.00001 0.00000 0.00001 2.08204 R8 2.52723 0.00000 0.00003 -0.00001 0.00002 2.52724 R9 2.05615 -0.00000 -0.00001 0.00000 -0.00000 2.05615 R10 2.85456 0.00001 0.00002 0.00002 0.00003 2.85460 R11 2.05212 -0.00000 -0.00000 -0.00000 -0.00000 2.05212 R12 2.92074 0.00001 -0.00012 0.00007 -0.00006 2.92068 R13 2.08510 -0.00002 0.00001 -0.00005 -0.00004 2.08506 R14 2.94566 0.00004 0.00008 0.00009 0.00017 2.94583 R15 2.66396 -0.00000 -0.00002 0.00003 0.00001 2.66397 R16 2.08483 0.00000 0.00004 -0.00001 0.00003 2.08485 R17 2.07038 -0.00000 0.00001 -0.00001 -0.00000 2.07038 R18 1.84119 0.00001 -0.00000 0.00002 0.00002 1.84121 R19 2.88562 -0.00001 -0.00009 0.00000 -0.00009 2.88553 R20 2.92796 -0.00001 0.00007 -0.00005 0.00002 2.92798 R21 2.07549 -0.00001 -0.00001 -0.00004 -0.00005 2.07544 R22 2.59305 0.00002 0.00008 0.00000 0.00008 2.59313 R23 2.27659 0.00001 0.00001 -0.00000 0.00000 2.27659 R24 2.63947 -0.00005 -0.00011 -0.00007 -0.00018 2.63928 R25 2.26013 0.00001 0.00004 -0.00001 0.00003 2.26016 R26 2.87697 0.00001 0.00010 -0.00000 0.00010 2.87707 R27 2.07013 -0.00000 0.00002 -0.00001 0.00001 2.07014 A1 1.95406 -0.00000 0.00000 -0.00002 -0.00001 1.95405 A2 1.94689 -0.00001 -0.00002 -0.00006 -0.00008 1.94681 A3 1.90913 0.00000 -0.00003 0.00006 0.00003 1.90916 A4 1.87654 0.00000 0.00001 0.00001 0.00002 1.87656 A5 1.88910 0.00000 0.00005 0.00002 0.00007 1.88918 A6 1.88592 0.00000 -0.00002 -0.00001 -0.00003 1.88590 A7 1.98314 0.00001 0.00002 0.00001 0.00004 1.98318 A8 1.99292 -0.00002 -0.00002 -0.00006 -0.00008 1.99284 A9 1.87129 0.00001 0.00000 0.00005 0.00005 1.87134 A10 1.91740 0.00000 -0.00013 -0.00003 -0.00016 1.91724 A11 1.87641 -0.00000 0.00007 0.00003 0.00010 1.87650 A12 1.81007 0.00001 0.00008 0.00000 0.00008 1.81015 A13 2.08324 0.00001 -0.00008 0.00003 -0.00005 2.08319 A14 2.07354 -0.00000 0.00003 -0.00002 0.00002 2.07356 A15 2.12636 -0.00000 0.00005 -0.00002 0.00003 2.12639 A16 2.06939 -0.00001 -0.00009 -0.00001 -0.00010 2.06929 A17 2.14295 0.00002 0.00001 0.00009 0.00010 2.14304 A18 2.06986 -0.00001 0.00008 -0.00008 0.00000 2.06986 A19 1.98295 0.00002 0.00009 0.00011 0.00020 1.98315 A20 1.89925 -0.00000 -0.00016 -0.00001 -0.00017 1.89908 A21 1.88920 -0.00002 0.00007 -0.00009 -0.00002 1.88919 A22 1.84056 -0.00001 -0.00009 0.00004 -0.00005 1.84051 A23 2.02471 0.00001 0.00012 -0.00007 0.00005 2.02476 A24 1.81573 0.00000 -0.00008 0.00002 -0.00006 1.81567 A25 2.00918 0.00001 0.00007 -0.00001 0.00006 2.00923 A26 1.90556 -0.00000 0.00006 -0.00006 -0.00001 1.90556 A27 1.87607 -0.00000 -0.00006 0.00005 -0.00001 1.87606 A28 1.95415 -0.00001 0.00000 0.00001 0.00001 1.95416 A29 1.84429 -0.00000 -0.00005 0.00007 0.00002 1.84431 A30 1.86669 -0.00000 -0.00003 -0.00005 -0.00007 1.86661 A31 1.86769 -0.00002 -0.00003 -0.00002 -0.00005 1.86764 A32 1.98911 -0.00001 -0.00008 -0.00010 -0.00018 1.98893 A33 1.97994 0.00001 -0.00010 0.00006 -0.00004 1.97990 A34 1.89771 0.00000 -0.00009 0.00005 -0.00004 1.89767 A35 1.81016 -0.00000 0.00005 -0.00001 0.00004 1.81020 A36 1.84754 0.00001 0.00012 0.00008 0.00020 1.84774 A37 1.93433 -0.00001 0.00013 -0.00008 0.00005 1.93438 A38 1.92865 -0.00001 0.00003 -0.00004 -0.00001 1.92863 A39 2.25142 0.00002 -0.00002 0.00005 0.00002 2.25144 A40 2.10241 -0.00001 0.00000 -0.00000 -0.00000 2.10241 A41 1.94402 0.00001 0.00000 0.00004 0.00005 1.94407 A42 2.10343 0.00003 0.00003 0.00008 0.00010 2.10354 A43 1.91727 -0.00000 0.00005 -0.00003 0.00002 1.91728 A44 2.26240 -0.00002 -0.00007 -0.00004 -0.00012 2.26228 A45 1.97999 0.00000 0.00000 -0.00001 -0.00001 1.97998 A46 1.97447 -0.00002 -0.00008 -0.00006 -0.00014 1.97433 A47 1.87980 0.00000 0.00016 0.00004 0.00020 1.88000 A48 1.81513 0.00001 -0.00002 0.00003 0.00001 1.81514 A49 1.95383 -0.00000 -0.00006 0.00001 -0.00005 1.95378 A50 1.85793 0.00000 -0.00001 -0.00001 -0.00002 1.85791 D1 1.03264 -0.00000 0.00004 0.00028 0.00031 1.03296 D2 -1.18530 0.00001 0.00022 0.00036 0.00058 -1.18472 D3 3.10336 0.00001 0.00013 0.00036 0.00049 3.10385 D4 3.13648 -0.00000 0.00004 0.00023 0.00028 3.13676 D5 0.91854 0.00000 0.00023 0.00032 0.00054 0.91908 D6 -1.07599 0.00000 0.00014 0.00031 0.00045 -1.07553 D7 -1.06128 -0.00001 -0.00001 0.00022 0.00021 -1.06107 D8 3.00395 0.00000 0.00017 0.00031 0.00048 3.00443 D9 1.00943 0.00000 0.00009 0.00030 0.00039 1.00982 D10 -3.07606 0.00001 -0.00021 0.00003 -0.00018 -3.07624 D11 0.07590 0.00001 -0.00037 -0.00008 -0.00045 0.07545 D12 -0.81927 -0.00001 -0.00033 -0.00007 -0.00040 -0.81967 D13 2.33269 -0.00001 -0.00050 -0.00017 -0.00067 2.33202 D14 1.13935 -0.00000 -0.00027 -0.00006 -0.00033 1.13902 D15 -1.99188 -0.00001 -0.00043 -0.00017 -0.00060 -1.99248 D16 2.92945 -0.00000 0.00065 -0.00002 0.00064 2.93009 D17 0.86715 -0.00000 0.00074 -0.00001 0.00073 0.86788 D18 -1.18121 0.00000 0.00070 0.00001 0.00071 -1.18051 D19 0.67799 -0.00000 0.00075 0.00004 0.00079 0.67878 D20 -1.38431 0.00000 0.00084 0.00005 0.00089 -1.38343 D21 2.85051 0.00000 0.00080 0.00007 0.00087 2.85137 D22 -1.32338 -0.00000 0.00070 0.00001 0.00071 -1.32267 D23 2.89751 -0.00000 0.00078 0.00002 0.00081 2.89831 D24 0.84914 0.00000 0.00074 0.00004 0.00078 0.84992 D25 0.03269 -0.00000 -0.00011 0.00001 -0.00010 0.03260 D26 3.12572 -0.00001 -0.00033 0.00013 -0.00020 3.12552 D27 -3.11959 0.00000 0.00006 0.00012 0.00018 -3.11941 D28 -0.02656 -0.00000 -0.00016 0.00024 0.00008 -0.02649 D29 3.11062 -0.00000 0.00048 -0.00011 0.00037 3.11099 D30 -1.12796 -0.00000 0.00031 0.00000 0.00032 -1.12764 D31 0.83488 -0.00001 0.00018 -0.00002 0.00015 0.83504 D32 0.01554 0.00000 0.00069 -0.00023 0.00046 0.01600 D33 2.06014 -0.00000 0.00053 -0.00011 0.00041 2.06055 D34 -2.26020 -0.00001 0.00039 -0.00014 0.00025 -2.25996 D35 -0.76518 -0.00000 -0.00022 0.00003 -0.00019 -0.76537 D36 -2.98004 -0.00000 -0.00032 0.00008 -0.00024 -2.98028 D37 1.28418 0.00001 -0.00029 0.00015 -0.00014 1.28403 D38 -2.84366 -0.00000 -0.00002 -0.00005 -0.00007 -2.84372 D39 1.22466 -0.00000 -0.00012 0.00000 -0.00011 1.22455 D40 -0.79430 0.00001 -0.00008 0.00007 -0.00002 -0.79432 D41 1.44097 -0.00000 0.00008 -0.00006 0.00001 1.44098 D42 -0.77390 -0.00000 -0.00002 -0.00001 -0.00003 -0.77393 D43 -2.79286 0.00001 0.00001 0.00005 0.00006 -2.79280 D44 1.18518 -0.00000 0.00021 -0.00006 0.00016 1.18533 D45 -0.88122 0.00000 0.00028 -0.00001 0.00027 -0.88095 D46 -3.04192 0.00001 0.00025 0.00001 0.00027 -3.04165 D47 -1.06733 -0.00002 -0.00008 -0.00007 -0.00014 -1.06747 D48 -3.13373 -0.00002 -0.00001 -0.00002 -0.00003 -3.13376 D49 0.98876 -0.00001 -0.00004 0.00001 -0.00003 0.98873 D50 -3.07996 -0.00001 0.00002 -0.00010 -0.00007 -3.08003 D51 1.13683 -0.00001 0.00009 -0.00005 0.00004 1.13687 D52 -1.02387 -0.00000 0.00006 -0.00002 0.00004 -1.02383 D53 -1.19514 0.00000 0.00011 -0.00008 0.00003 -1.19511 D54 0.99479 0.00000 0.00025 -0.00017 0.00008 0.99487 D55 3.02084 -0.00001 0.00019 -0.00018 0.00000 3.02085 D56 -2.27258 0.00000 0.00061 -0.00016 0.00045 -2.27213 D57 0.90982 -0.00001 0.00063 -0.00041 0.00022 0.91003 D58 -0.11146 0.00000 0.00048 -0.00016 0.00032 -0.11114 D59 3.07093 -0.00000 0.00050 -0.00041 0.00008 3.07102 D60 1.92589 -0.00000 0.00069 -0.00022 0.00047 1.92636 D61 -1.17490 -0.00001 0.00071 -0.00047 0.00024 -1.17466 D62 0.13975 0.00000 -0.00074 -0.00000 -0.00074 0.13901 D63 2.29215 -0.00001 -0.00085 -0.00006 -0.00091 2.29124 D64 -1.99214 -0.00000 -0.00090 -0.00005 -0.00096 -1.99310 D65 -2.02734 0.00001 -0.00062 0.00010 -0.00052 -2.02786 D66 0.12507 -0.00001 -0.00073 0.00004 -0.00069 0.12438 D67 2.12396 0.00000 -0.00078 0.00005 -0.00073 2.12322 D68 2.28034 0.00000 -0.00084 0.00005 -0.00079 2.27955 D69 -1.85044 -0.00001 -0.00095 -0.00001 -0.00096 -1.85140 D70 0.14845 -0.00000 -0.00100 -0.00000 -0.00100 0.14744 D71 0.04826 -0.00000 0.00001 0.00023 0.00024 0.04851 D72 -3.13011 0.00001 -0.00001 0.00046 0.00045 -3.12966 D73 -3.08958 -0.00000 -0.00027 -0.00040 -0.00066 -3.09025 D74 0.03936 -0.00000 -0.00052 -0.00021 -0.00072 0.03864 D75 2.04983 0.00001 0.00073 0.00006 0.00079 2.05062 D76 -0.10618 0.00001 0.00079 0.00009 0.00088 -0.10530 D77 -2.17221 0.00000 0.00087 0.00007 0.00094 -2.17127 D78 -1.10591 0.00001 0.00045 0.00028 0.00073 -1.10518 D79 3.02127 0.00001 0.00051 0.00031 0.00081 3.02208 D80 0.95523 0.00000 0.00059 0.00029 0.00088 0.95611 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004293 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-7.036285D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018434 0.036853 -0.007419 2 6 0 0.010201 0.005663 1.525204 3 6 0 1.393068 -0.036015 2.138439 4 6 0 1.518829 -0.141976 3.465649 5 6 0 0.266824 -0.259496 4.302638 6 6 0 0.545184 -0.418569 5.814579 7 8 0 1.576553 -1.322322 6.141377 8 1 0 1.256817 -2.214083 5.913691 9 1 0 -0.397492 -0.663240 6.332916 10 1 0 0.874282 0.555484 6.193064 11 1 0 -0.313807 0.673875 4.207202 12 6 0 -0.650693 -1.342852 3.658772 13 6 0 -0.091556 -2.761013 3.747021 14 8 0 -0.129286 -3.369873 2.517845 15 6 0 -0.606723 -2.501419 1.533738 16 8 0 -0.756398 -2.880843 0.409409 17 6 0 -0.881120 -1.132557 2.141084 18 1 0 -1.926624 -0.896606 1.914589 19 8 0 0.306845 -3.360093 4.713319 20 1 0 -1.606228 -1.362594 4.199858 21 1 0 2.482961 -0.191359 3.962906 22 1 0 2.259295 0.031037 1.483427 23 1 0 -0.476613 0.932810 1.867700 24 1 0 0.521511 -0.836090 -0.431315 25 1 0 -0.997630 0.061663 -0.414515 26 1 0 0.543559 0.935336 -0.350089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532963 0.000000 3 C 2.549438 1.513312 0.000000 4 C 3.787528 2.462333 1.337360 0.000000 5 C 4.327368 2.801839 2.449924 1.510588 0.000000 6 C 5.863491 4.343376 3.791999 2.557725 1.545559 7 O 6.487124 5.052331 4.208534 2.925075 2.495185 8 H 6.454444 5.073474 4.360627 3.217947 2.719557 9 H 6.392416 4.871113 4.603602 3.487868 2.174018 10 H 6.280720 4.778897 4.130254 2.888024 2.146371 11 H 4.275420 2.782912 2.774373 2.138707 1.103368 12 C 3.973950 2.609097 2.862900 2.487212 1.558865 13 C 4.683585 3.549834 3.495319 3.087371 2.587418 14 O 4.243178 3.521227 3.684578 3.746189 3.607885 15 C 3.034602 2.581885 3.231569 3.717152 3.668257 16 O 3.047467 3.188196 3.962675 4.692403 4.803715 17 C 2.606296 1.571403 2.524746 2.914701 2.598524 18 H 2.889414 2.171866 3.436725 3.853103 3.304527 19 O 5.823039 4.645470 4.342738 3.658122 3.127933 20 H 4.722198 3.411561 3.873633 3.434378 2.176169 21 H 4.678617 3.477894 2.130887 1.085935 2.243062 22 H 2.691489 2.249625 1.088065 2.123070 3.464434 23 H 2.136324 1.101768 2.123117 2.773156 2.811266 24 H 1.093070 2.190423 2.829022 4.082006 4.775735 25 H 1.094864 2.186634 3.498935 4.629223 4.894233 26 H 1.095651 2.159973 2.803205 4.083088 4.811660 6 7 8 9 10 6 C 0.000000 7 O 1.409712 0.000000 8 H 1.933937 0.974325 0.000000 9 H 1.103257 2.089959 2.305993 0.000000 10 H 1.095598 2.005495 2.809783 1.766990 0.000000 11 H 2.124843 3.361442 3.703953 2.512676 2.317158 12 C 2.632854 3.335321 3.079334 2.770745 3.514522 13 C 3.188616 3.253514 2.609923 3.343815 4.232625 14 O 4.475886 4.498036 3.845634 4.685356 5.470174 15 C 4.898035 5.233287 4.768577 5.143422 5.766051 16 O 6.080523 6.381778 5.898705 6.335180 6.922292 17 C 4.004833 4.698778 4.469121 4.245658 4.727522 18 H 4.642012 5.506289 5.278528 4.681273 5.315918 19 O 3.149943 2.793567 1.912245 3.223694 4.224142 20 H 2.850803 3.728432 3.443731 2.549525 3.715484 21 H 2.689851 2.616561 3.066008 3.759872 2.849427 22 H 4.679657 4.898389 5.066830 5.572978 4.937002 23 H 4.295131 5.250278 5.410893 4.742551 4.547094 24 H 6.259878 6.674565 6.534420 6.828563 6.778151 25 H 6.435255 7.177851 7.092795 6.812743 6.885348 26 H 6.311591 6.950052 7.047164 6.935674 6.562508 11 12 13 14 15 11 H 0.000000 12 C 2.116944 0.000000 13 C 3.472695 1.526958 0.000000 14 O 4.386327 2.383777 1.372227 0.000000 15 C 4.161213 2.420740 2.287227 1.396648 0.000000 16 O 5.220645 3.596519 3.405294 2.253425 1.196027 17 C 2.802478 1.549419 2.419569 2.390144 1.522480 18 H 3.213045 2.206651 3.193947 3.116311 2.112489 19 O 4.112695 2.469455 1.204720 2.238394 3.417844 20 H 2.411972 1.098276 2.110655 3.006607 3.066614 21 H 2.937725 3.352346 3.643880 4.360618 4.558879 22 H 3.801716 3.884292 4.294869 4.282701 3.824908 23 H 2.359412 2.901186 4.162264 4.365364 3.452881 24 H 4.949100 4.284821 4.641085 3.942226 2.812057 25 H 4.711972 4.322579 5.109486 4.596541 3.243128 26 H 4.644603 4.763124 5.554518 5.216569 4.084512 16 17 18 19 20 16 O 0.000000 17 C 2.463890 0.000000 18 H 2.751762 1.095468 0.000000 19 O 4.459126 3.604105 4.346267 0.000000 20 H 4.170706 2.194823 2.354199 2.813092 0.000000 21 H 5.509456 3.939789 4.912985 3.916565 4.260212 22 H 4.327466 3.413015 4.309100 5.073857 4.925796 23 H 4.092535 2.122288 2.334843 5.209642 3.461773 24 H 2.553602 2.944912 3.391209 5.734451 5.123694 25 H 3.065189 2.823264 2.684406 6.301170 4.867374 26 H 4.102432 3.537207 3.819239 6.644158 5.532096 21 22 23 24 25 21 H 0.000000 22 H 2.499460 0.000000 23 H 3.796409 2.906209 0.000000 24 H 4.855115 2.727277 3.067691 0.000000 25 H 5.598245 3.769706 2.497771 1.764662 0.000000 26 H 4.861342 2.668949 2.441176 1.773425 1.772772 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 2.995001 -1.492890 -0.103807 2 6 0 1.507352 -1.355336 0.239637 3 6 0 0.585523 -1.682755 -0.914980 4 6 0 -0.734281 -1.527750 -0.764573 5 6 0 -1.253170 -0.987656 0.547270 6 6 0 -2.788609 -0.814513 0.581898 7 8 0 -3.351873 -0.236283 -0.573815 8 1 0 -3.057977 0.692287 -0.600095 9 1 0 -3.071058 -0.266749 1.496969 10 1 0 -3.231018 -1.813884 0.658493 11 1 0 -1.020836 -1.711600 1.346861 12 6 0 -0.414581 0.271760 0.922371 13 6 0 -0.636331 1.463438 -0.006246 14 8 0 0.565302 1.970141 -0.433255 15 6 0 1.636796 1.216383 0.050868 16 8 0 2.763594 1.544844 -0.179178 17 6 0 1.115310 0.035234 0.857640 18 1 0 1.582405 0.104311 1.846125 19 8 0 -1.671087 1.982728 -0.339368 20 1 0 -0.715429 0.610600 1.922815 21 1 0 -1.444789 -1.731869 -1.560040 22 1 0 1.018270 -2.048070 -1.844044 23 1 0 1.291961 -2.071000 1.049158 24 1 0 3.285834 -0.839279 -0.930251 25 1 0 3.630042 -1.243790 0.752580 26 1 0 3.207052 -2.527883 -0.394112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1462513 0.6221423 0.4587193 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 952.4537306689 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000012 -0.000113 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) = -689.175834224 A.U. after 7 cycles NFock= 7 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 0.000004705 0.000003777 -0.000001169 2 6 -0.000002824 -0.000001298 0.000000290 3 6 -0.000007904 0.000003855 0.000008464 4 6 0.000005058 -0.000005148 -0.000016192 5 6 0.000004799 0.000011772 0.000002215 6 6 0.000003262 0.000002903 0.000009059 7 8 0.000004072 0.000004727 0.000002338 8 1 -0.000004835 0.000001173 0.000001064 9 1 0.000002705 -0.000002939 -0.000003097 10 1 -0.000006725 0.000001380 0.000005132 11 1 0.000004051 -0.000003075 0.000000727 12 6 0.000000068 0.000000488 -0.000011126 13 6 -0.000006368 0.000003335 0.000012940 14 8 -0.000003557 0.000003639 -0.000017818 15 6 -0.000001008 -0.000023610 0.000017775 16 8 0.000007913 -0.000000278 0.000003057 17 6 -0.000000428 0.000003082 0.000004815 18 1 0.000000708 -0.000002404 0.000000543 19 8 0.000005141 -0.000006717 -0.000017531 20 1 -0.000000678 -0.000002126 -0.000008868 21 1 -0.000004867 0.000004991 0.000006162 22 1 0.000000460 -0.000000156 0.000000460 23 1 -0.000000296 0.000000072 0.000000137 24 1 0.000000087 0.000002002 0.000000041 25 1 -0.000001725 0.000000451 0.000000711 26 1 -0.000001814 0.000000103 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023610 RMS 0.000006412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024758 RMS 0.000004569 Search for a local minimum. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -4.27D-08 DEPred=-7.04D-08 R= 6.07D-01 Trust test= 6.07D-01 RLast= 4.72D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00332 0.00454 0.00646 0.00969 Eigenvalues --- 0.01255 0.01265 0.01511 0.01811 0.02260 Eigenvalues --- 0.03210 0.03515 0.03680 0.03939 0.04547 Eigenvalues --- 0.04660 0.04779 0.04926 0.05383 0.05481 Eigenvalues --- 0.05594 0.05844 0.06048 0.06343 0.06466 Eigenvalues --- 0.06631 0.08236 0.09872 0.11934 0.14064 Eigenvalues --- 0.14644 0.15952 0.15981 0.15993 0.16008 Eigenvalues --- 0.16026 0.16061 0.16947 0.18067 0.19113 Eigenvalues --- 0.20592 0.23324 0.23909 0.24709 0.25559 Eigenvalues --- 0.25843 0.27055 0.27831 0.28835 0.29158 Eigenvalues --- 0.29303 0.30081 0.30762 0.33168 0.33480 Eigenvalues --- 0.33605 0.34091 0.34156 0.34269 0.34288 Eigenvalues --- 0.34582 0.34824 0.35039 0.35070 0.39231 Eigenvalues --- 0.41181 0.43061 0.49579 0.54048 0.54296 Eigenvalues --- 1.04617 1.06593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.23544317D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.27738 -0.16464 -0.23780 -0.00986 0.22704 RFO-DIIS coefs: -0.09723 0.00512 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020278 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89688 0.00000 0.00001 -0.00001 0.00000 2.89688 R2 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06560 R3 2.06899 0.00000 0.00000 0.00000 0.00000 2.06900 R4 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 R5 2.85975 -0.00000 -0.00000 0.00001 0.00001 2.85975 R6 2.96952 0.00000 -0.00002 0.00003 0.00001 2.96953 R7 2.08204 -0.00000 -0.00000 0.00000 0.00000 2.08204 R8 2.52724 -0.00001 -0.00000 -0.00000 -0.00001 2.52724 R9 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R10 2.85460 -0.00000 0.00002 -0.00001 0.00001 2.85461 R11 2.05212 -0.00000 -0.00000 -0.00000 -0.00000 2.05212 R12 2.92068 0.00001 0.00002 0.00000 0.00003 2.92071 R13 2.08506 -0.00001 -0.00002 -0.00000 -0.00002 2.08504 R14 2.94583 0.00002 0.00005 -0.00000 0.00005 2.94587 R15 2.66397 -0.00000 0.00001 -0.00001 -0.00001 2.66396 R16 2.08485 -0.00000 0.00001 -0.00002 -0.00001 2.08485 R17 2.07038 0.00000 -0.00001 0.00002 0.00000 2.07038 R18 1.84121 0.00000 0.00001 -0.00000 0.00001 1.84122 R19 2.88553 0.00001 0.00001 0.00001 0.00001 2.88555 R20 2.92798 -0.00001 -0.00003 -0.00000 -0.00003 2.92795 R21 2.07544 -0.00000 -0.00002 0.00001 -0.00001 2.07543 R22 2.59313 0.00000 0.00001 0.00001 0.00002 2.59315 R23 2.27659 -0.00001 -0.00000 -0.00001 -0.00001 2.27658 R24 2.63928 -0.00002 -0.00005 -0.00002 -0.00007 2.63921 R25 2.26016 -0.00000 -0.00000 0.00001 0.00000 2.26016 R26 2.87707 0.00001 0.00001 0.00002 0.00004 2.87711 R27 2.07014 -0.00000 -0.00002 0.00001 -0.00000 2.07013 A1 1.95405 0.00000 -0.00000 0.00001 0.00001 1.95406 A2 1.94681 -0.00000 -0.00003 0.00000 -0.00002 1.94679 A3 1.90916 0.00000 0.00003 -0.00002 0.00001 1.90917 A4 1.87656 0.00000 0.00000 0.00000 0.00001 1.87656 A5 1.88918 -0.00000 0.00000 0.00000 0.00000 1.88918 A6 1.88590 -0.00000 -0.00000 -0.00000 -0.00001 1.88589 A7 1.98318 -0.00000 0.00000 0.00001 0.00001 1.98319 A8 1.99284 0.00000 0.00001 0.00003 0.00004 1.99288 A9 1.87134 -0.00000 0.00000 -0.00003 -0.00003 1.87132 A10 1.91724 -0.00000 0.00002 -0.00001 0.00001 1.91725 A11 1.87650 -0.00000 -0.00002 -0.00001 -0.00003 1.87647 A12 1.81015 0.00000 -0.00002 0.00000 -0.00001 1.81014 A13 2.08319 0.00000 0.00001 -0.00000 0.00001 2.08320 A14 2.07356 -0.00000 -0.00002 0.00001 -0.00000 2.07356 A15 2.12639 -0.00000 0.00000 -0.00001 -0.00001 2.12638 A16 2.06929 -0.00000 -0.00002 -0.00001 -0.00003 2.06926 A17 2.14304 0.00001 0.00005 0.00001 0.00007 2.14311 A18 2.06986 -0.00001 -0.00003 -0.00001 -0.00004 2.06982 A19 1.98315 0.00000 0.00007 0.00002 0.00008 1.98323 A20 1.89908 0.00000 -0.00002 -0.00000 -0.00002 1.89906 A21 1.88919 -0.00000 -0.00008 0.00002 -0.00006 1.88913 A22 1.84051 -0.00000 -0.00000 -0.00001 -0.00001 1.84050 A23 2.02476 0.00001 0.00001 -0.00002 -0.00001 2.02475 A24 1.81567 -0.00000 0.00001 0.00000 0.00001 1.81568 A25 2.00923 0.00001 0.00004 -0.00004 -0.00000 2.00923 A26 1.90556 -0.00000 -0.00001 -0.00004 -0.00005 1.90551 A27 1.87606 0.00000 -0.00001 0.00008 0.00006 1.87612 A28 1.95416 -0.00000 0.00007 -0.00011 -0.00004 1.95412 A29 1.84431 -0.00000 -0.00006 0.00011 0.00005 1.84436 A30 1.86661 -0.00000 -0.00005 0.00003 -0.00002 1.86660 A31 1.86764 -0.00001 -0.00006 0.00001 -0.00005 1.86759 A32 1.98893 0.00001 -0.00003 0.00002 -0.00001 1.98891 A33 1.97990 0.00000 0.00001 0.00000 0.00002 1.97992 A34 1.89767 -0.00000 0.00006 -0.00001 0.00005 1.89772 A35 1.81020 -0.00001 -0.00003 0.00002 -0.00001 1.81019 A36 1.84774 -0.00000 0.00006 -0.00003 0.00002 1.84777 A37 1.93438 -0.00000 -0.00008 -0.00000 -0.00008 1.93431 A38 1.92863 0.00000 -0.00000 -0.00001 -0.00002 1.92862 A39 2.25144 0.00002 0.00005 0.00002 0.00007 2.25151 A40 2.10241 -0.00002 -0.00004 -0.00001 -0.00005 2.10236 A41 1.94407 -0.00000 0.00000 -0.00000 0.00000 1.94407 A42 2.10354 -0.00001 0.00003 -0.00003 0.00000 2.10354 A43 1.91728 0.00001 -0.00001 0.00002 0.00001 1.91729 A44 2.26228 0.00000 -0.00002 0.00001 -0.00001 2.26226 A45 1.97998 -0.00000 -0.00003 -0.00002 -0.00005 1.97993 A46 1.97433 0.00001 0.00000 0.00005 0.00005 1.97439 A47 1.88000 -0.00000 0.00001 -0.00000 0.00001 1.88001 A48 1.81514 -0.00000 0.00000 -0.00002 -0.00002 1.81512 A49 1.95378 0.00000 0.00001 -0.00001 0.00000 1.95378 A50 1.85791 -0.00000 -0.00000 -0.00000 -0.00000 1.85791 D1 1.03296 0.00000 0.00009 -0.00001 0.00009 1.03304 D2 -1.18472 0.00000 0.00006 -0.00004 0.00002 -1.18470 D3 3.10385 -0.00000 0.00007 -0.00004 0.00003 3.10388 D4 3.13676 0.00000 0.00008 0.00001 0.00008 3.13684 D5 0.91908 0.00000 0.00004 -0.00002 0.00002 0.91910 D6 -1.07553 -0.00000 0.00005 -0.00002 0.00003 -1.07550 D7 -1.06107 0.00000 0.00007 -0.00001 0.00007 -1.06100 D8 3.00443 -0.00000 0.00004 -0.00003 0.00000 3.00444 D9 1.00982 -0.00000 0.00005 -0.00004 0.00002 1.00984 D10 -3.07624 -0.00001 -0.00004 -0.00010 -0.00014 -3.07638 D11 0.07545 -0.00000 -0.00005 -0.00008 -0.00013 0.07531 D12 -0.81967 -0.00000 -0.00001 -0.00005 -0.00006 -0.81973 D13 2.33202 -0.00000 -0.00002 -0.00003 -0.00006 2.33196 D14 1.13902 -0.00000 -0.00003 -0.00006 -0.00009 1.13893 D15 -1.99248 -0.00000 -0.00005 -0.00004 -0.00008 -1.99256 D16 2.93009 0.00000 -0.00006 0.00004 -0.00003 2.93006 D17 0.86788 0.00000 -0.00005 0.00004 -0.00001 0.86787 D18 -1.18051 -0.00000 -0.00006 0.00001 -0.00005 -1.18055 D19 0.67878 -0.00000 -0.00009 0.00000 -0.00009 0.67869 D20 -1.38343 -0.00000 -0.00008 0.00001 -0.00007 -1.38350 D21 2.85137 -0.00000 -0.00009 -0.00002 -0.00011 2.85126 D22 -1.32267 -0.00000 -0.00007 0.00002 -0.00005 -1.32272 D23 2.89831 -0.00000 -0.00005 0.00002 -0.00003 2.89828 D24 0.84992 -0.00000 -0.00006 -0.00001 -0.00007 0.84985 D25 0.03260 -0.00000 -0.00001 0.00007 0.00006 0.03266 D26 3.12552 0.00000 0.00008 0.00001 0.00010 3.12562 D27 -3.11941 -0.00000 0.00001 0.00005 0.00006 -3.11935 D28 -0.02649 0.00000 0.00009 -0.00000 0.00009 -0.02639 D29 3.11099 0.00001 0.00006 -0.00005 0.00001 3.11100 D30 -1.12764 0.00000 0.00009 -0.00005 0.00003 -1.12761 D31 0.83504 -0.00000 0.00005 -0.00004 0.00001 0.83505 D32 0.01600 0.00000 -0.00003 0.00000 -0.00002 0.01597 D33 2.06055 -0.00000 -0.00000 -0.00000 -0.00000 2.06055 D34 -2.25996 -0.00000 -0.00004 0.00001 -0.00003 -2.25998 D35 -0.76537 -0.00000 0.00034 -0.00010 0.00024 -0.76513 D36 -2.98028 0.00000 0.00022 0.00012 0.00033 -2.97995 D37 1.28403 0.00000 0.00028 0.00007 0.00035 1.28438 D38 -2.84372 0.00000 0.00033 -0.00010 0.00023 -2.84350 D39 1.22455 0.00000 0.00020 0.00012 0.00032 1.22487 D40 -0.79432 0.00000 0.00026 0.00006 0.00033 -0.79399 D41 1.44098 0.00000 0.00031 -0.00008 0.00023 1.44121 D42 -0.77393 0.00000 0.00018 0.00014 0.00032 -0.77362 D43 -2.79280 0.00000 0.00025 0.00008 0.00033 -2.79247 D44 1.18533 -0.00000 -0.00021 0.00004 -0.00017 1.18516 D45 -0.88095 -0.00000 -0.00016 -0.00000 -0.00016 -0.88111 D46 -3.04165 0.00000 -0.00011 -0.00000 -0.00012 -3.04177 D47 -1.06747 -0.00001 -0.00025 0.00002 -0.00023 -1.06770 D48 -3.13376 -0.00000 -0.00020 -0.00002 -0.00022 -3.13398 D49 0.98873 -0.00000 -0.00015 -0.00002 -0.00017 0.98856 D50 -3.08003 -0.00000 -0.00026 0.00004 -0.00021 -3.08025 D51 1.13687 -0.00000 -0.00021 0.00000 -0.00020 1.13667 D52 -1.02383 0.00000 -0.00016 0.00001 -0.00015 -1.02399 D53 -1.19511 0.00000 0.00006 0.00007 0.00013 -1.19498 D54 0.99487 -0.00000 0.00015 -0.00012 0.00003 0.99490 D55 3.02085 -0.00000 0.00010 -0.00008 0.00002 3.02086 D56 -2.27213 -0.00000 -0.00021 -0.00009 -0.00030 -2.27243 D57 0.91003 -0.00000 -0.00036 -0.00002 -0.00037 0.90966 D58 -0.11114 0.00000 -0.00023 -0.00006 -0.00029 -0.11143 D59 3.07102 0.00000 -0.00038 0.00001 -0.00037 3.07065 D60 1.92636 -0.00000 -0.00030 -0.00007 -0.00037 1.92599 D61 -1.17466 -0.00001 -0.00045 0.00000 -0.00045 -1.17511 D62 0.13901 0.00000 0.00017 0.00001 0.00018 0.13919 D63 2.29124 0.00000 0.00017 0.00005 0.00021 2.29145 D64 -1.99310 0.00000 0.00017 0.00003 0.00020 -1.99289 D65 -2.02786 -0.00001 0.00022 -0.00003 0.00019 -2.02766 D66 0.12438 -0.00000 0.00021 0.00001 0.00022 0.12460 D67 2.12322 -0.00000 0.00022 -0.00001 0.00021 2.12344 D68 2.27955 -0.00000 0.00020 0.00000 0.00021 2.27975 D69 -1.85140 0.00000 0.00019 0.00004 0.00023 -1.85117 D70 0.14744 0.00000 0.00020 0.00003 0.00022 0.14767 D71 0.04851 -0.00000 0.00015 0.00008 0.00024 0.04874 D72 -3.12966 0.00000 0.00029 0.00002 0.00031 -3.12935 D73 -3.09025 -0.00000 -0.00013 -0.00003 -0.00016 -3.09041 D74 0.03864 0.00000 -0.00000 -0.00008 -0.00008 0.03856 D75 2.05062 -0.00000 -0.00017 0.00003 -0.00014 2.05048 D76 -0.10530 -0.00000 -0.00014 0.00004 -0.00011 -0.10540 D77 -2.17127 -0.00000 -0.00016 0.00006 -0.00010 -2.17137 D78 -1.10518 0.00000 -0.00003 -0.00001 -0.00005 -1.10523 D79 3.02208 0.00000 0.00000 -0.00001 -0.00001 3.02207 D80 0.95611 0.00000 -0.00001 0.00001 -0.00000 0.95611 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.075047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5133 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5714 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3374 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0881 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5106 -DE/DX = 0.0 ! ! R11 R(4,21) 1.0859 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5456 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1034 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5589 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4097 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1033 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(7,8) 0.9743 -DE/DX = 0.0 ! ! R19 R(12,13) 1.527 -DE/DX = 0.0 ! ! R20 R(12,17) 1.5494 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0983 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3722 -DE/DX = 0.0 ! ! R23 R(13,19) 1.2047 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3966 -DE/DX = 0.0 ! ! R25 R(15,16) 1.196 -DE/DX = 0.0 ! ! R26 R(15,17) 1.5225 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,24) 111.9589 -DE/DX = 0.0 ! ! A2 A(2,1,25) 111.5441 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.3868 -DE/DX = 0.0 ! ! A4 A(24,1,25) 107.5189 -DE/DX = 0.0 ! ! A5 A(24,1,26) 108.2418 -DE/DX = 0.0 ! ! A6 A(25,1,26) 108.0541 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6276 -DE/DX = 0.0 ! ! A8 A(1,2,17) 114.1814 -DE/DX = 0.0 ! ! A9 A(1,2,23) 107.2201 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.8495 -DE/DX = 0.0 ! ! A11 A(3,2,23) 107.5158 -DE/DX = 0.0 ! ! A12 A(17,2,23) 103.714 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.358 -DE/DX = 0.0 ! ! A14 A(2,3,22) 118.8063 -DE/DX = 0.0 ! ! A15 A(4,3,22) 121.8331 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5614 -DE/DX = 0.0 ! ! A17 A(3,4,21) 122.7874 -DE/DX = 0.0 ! ! A18 A(5,4,21) 118.5941 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.6259 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.8092 -DE/DX = 0.0 ! ! A21 A(4,5,12) 108.2424 -DE/DX = 0.0 ! ! A22 A(6,5,11) 105.4535 -DE/DX = 0.0 ! ! A23 A(6,5,12) 116.01 -DE/DX = 0.0 ! ! A24 A(11,5,12) 104.0302 -DE/DX = 0.0 ! ! A25 A(5,6,7) 115.1207 -DE/DX = 0.0 ! ! A26 A(5,6,9) 109.1803 -DE/DX = 0.0 ! ! A27 A(5,6,10) 107.4901 -DE/DX = 0.0 ! ! A28 A(7,6,9) 111.9649 -DE/DX = 0.0 ! ! A29 A(7,6,10) 105.6714 -DE/DX = 0.0 ! ! A30 A(9,6,10) 106.9491 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.0079 -DE/DX = 0.0 ! ! A32 A(5,12,13) 113.9571 -DE/DX = 0.0 ! ! A33 A(5,12,17) 113.4398 -DE/DX = 0.0 ! ! A34 A(5,12,20) 108.7286 -DE/DX = 0.0 ! ! A35 A(13,12,17) 103.7168 -DE/DX = 0.0 ! ! A36 A(13,12,20) 105.8677 -DE/DX = 0.0 ! ! A37 A(17,12,20) 110.832 -DE/DX = 0.0 ! ! A38 A(12,13,14) 110.5026 -DE/DX = 0.0 ! ! A39 A(12,13,19) 128.9982 -DE/DX = 0.0 ! ! A40 A(14,13,19) 120.4593 -DE/DX = 0.0 ! ! A41 A(13,14,15) 111.387 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.5239 -DE/DX = 0.0 ! ! A43 A(14,15,17) 109.8523 -DE/DX = 0.0 ! ! A44 A(16,15,17) 129.6189 -DE/DX = 0.0 ! ! A45 A(2,17,12) 113.4444 -DE/DX = 0.0 ! ! A46 A(2,17,15) 113.1208 -DE/DX = 0.0 ! ! A47 A(2,17,18) 107.7158 -DE/DX = 0.0 ! ! A48 A(12,17,15) 103.9996 -DE/DX = 0.0 ! ! A49 A(12,17,18) 111.9434 -DE/DX = 0.0 ! ! A50 A(15,17,18) 106.4505 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 59.184 -DE/DX = 0.0 ! ! D2 D(24,1,2,17) -67.8796 -DE/DX = 0.0 ! ! D3 D(24,1,2,23) 177.8374 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 179.7231 -DE/DX = 0.0 ! ! D5 D(25,1,2,17) 52.6595 -DE/DX = 0.0 ! ! D6 D(25,1,2,23) -61.6235 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -60.795 -DE/DX = 0.0 ! ! D8 D(26,1,2,17) 172.1414 -DE/DX = 0.0 ! ! D9 D(26,1,2,23) 57.8584 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.2556 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 4.3228 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) -46.9637 -DE/DX = 0.0 ! ! D13 D(17,2,3,22) 133.6148 -DE/DX = 0.0 ! ! D14 D(23,2,3,4) 65.2608 -DE/DX = 0.0 ! ! D15 D(23,2,3,22) -114.1607 -DE/DX = 0.0 ! ! D16 D(1,2,17,12) 167.8817 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 49.726 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -67.638 -DE/DX = 0.0 ! ! D19 D(3,2,17,12) 38.8913 -DE/DX = 0.0 ! ! D20 D(3,2,17,15) -79.2644 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) 163.3717 -DE/DX = 0.0 ! ! D22 D(23,2,17,12) -75.7833 -DE/DX = 0.0 ! ! D23 D(23,2,17,15) 166.061 -DE/DX = 0.0 ! ! D24 D(23,2,17,18) 48.697 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.8676 -DE/DX = 0.0 ! ! D26 D(2,3,4,21) 179.079 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) -178.729 -DE/DX = 0.0 ! ! D28 D(22,3,4,21) -1.5176 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 178.2466 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -64.6092 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) 47.844 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) 0.9166 -DE/DX = 0.0 ! ! D33 D(21,4,5,11) 118.0608 -DE/DX = 0.0 ! ! D34 D(21,4,5,12) -129.486 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -43.8526 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -170.7577 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 73.5697 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) -162.9334 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) 70.1616 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) -45.5111 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) 82.562 -DE/DX = 0.0 ! ! D42 D(12,5,6,9) -44.3431 -DE/DX = 0.0 ! ! D43 D(12,5,6,10) -160.0157 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) 67.9146 -DE/DX = 0.0 ! ! D45 D(4,5,12,17) -50.4747 -DE/DX = 0.0 ! ! D46 D(4,5,12,20) -174.2738 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) -61.1618 -DE/DX = 0.0 ! ! D48 D(6,5,12,17) -179.551 -DE/DX = 0.0 ! ! D49 D(6,5,12,20) 56.6499 -DE/DX = 0.0 ! ! D50 D(11,5,12,13) -176.4729 -DE/DX = 0.0 ! ! D51 D(11,5,12,17) 65.1378 -DE/DX = 0.0 ! ! D52 D(11,5,12,20) -58.6613 -DE/DX = 0.0 ! ! D53 D(5,6,7,8) -68.4746 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) 57.0017 -DE/DX = 0.0 ! ! D55 D(10,6,7,8) 173.0817 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -130.1834 -DE/DX = 0.0 ! ! D57 D(5,12,13,19) 52.141 -DE/DX = 0.0 ! ! D58 D(17,12,13,14) -6.3681 -DE/DX = 0.0 ! ! D59 D(17,12,13,19) 175.9563 -DE/DX = 0.0 ! ! D60 D(20,12,13,14) 110.3725 -DE/DX = 0.0 ! ! D61 D(20,12,13,19) -67.3032 -DE/DX = 0.0 ! ! D62 D(5,12,17,2) 7.9645 -DE/DX = 0.0 ! ! D63 D(5,12,17,15) 131.2784 -DE/DX = 0.0 ! ! D64 D(5,12,17,18) -114.1961 -DE/DX = 0.0 ! ! D65 D(13,12,17,2) -116.1876 -DE/DX = 0.0 ! ! D66 D(13,12,17,15) 7.1263 -DE/DX = 0.0 ! ! D67 D(13,12,17,18) 121.6517 -DE/DX = 0.0 ! ! D68 D(20,12,17,2) 130.6084 -DE/DX = 0.0 ! ! D69 D(20,12,17,15) -106.0776 -DE/DX = 0.0 ! ! D70 D(20,12,17,18) 8.4478 -DE/DX = 0.0 ! ! D71 D(12,13,14,15) 2.7792 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) -179.3163 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -177.0581 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 2.2138 -DE/DX = 0.0 ! ! D75 D(14,15,17,2) 117.4918 -DE/DX = 0.0 ! ! D76 D(14,15,17,12) -6.0332 -DE/DX = 0.0 ! ! D77 D(14,15,17,18) -124.4047 -DE/DX = 0.0 ! ! D78 D(16,15,17,2) -63.3224 -DE/DX = 0.0 ! ! D79 D(16,15,17,12) 173.1526 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 54.7811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018434 0.036853 -0.007419 2 6 0 0.010201 0.005663 1.525204 3 6 0 1.393068 -0.036015 2.138439 4 6 0 1.518829 -0.141976 3.465649 5 6 0 0.266824 -0.259496 4.302638 6 6 0 0.545184 -0.418569 5.814579 7 8 0 1.576553 -1.322322 6.141377 8 1 0 1.256817 -2.214083 5.913691 9 1 0 -0.397492 -0.663240 6.332916 10 1 0 0.874282 0.555484 6.193064 11 1 0 -0.313807 0.673875 4.207202 12 6 0 -0.650693 -1.342852 3.658772 13 6 0 -0.091556 -2.761013 3.747021 14 8 0 -0.129286 -3.369873 2.517845 15 6 0 -0.606723 -2.501419 1.533738 16 8 0 -0.756398 -2.880843 0.409409 17 6 0 -0.881120 -1.132557 2.141084 18 1 0 -1.926624 -0.896606 1.914589 19 8 0 0.306845 -3.360093 4.713319 20 1 0 -1.606228 -1.362594 4.199858 21 1 0 2.482961 -0.191359 3.962906 22 1 0 2.259295 0.031037 1.483427 23 1 0 -0.476613 0.932810 1.867700 24 1 0 0.521511 -0.836090 -0.431315 25 1 0 -0.997630 0.061663 -0.414515 26 1 0 0.543559 0.935336 -0.350089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532963 0.000000 3 C 2.549438 1.513312 0.000000 4 C 3.787528 2.462333 1.337360 0.000000 5 C 4.327368 2.801839 2.449924 1.510588 0.000000 6 C 5.863491 4.343376 3.791999 2.557725 1.545559 7 O 6.487124 5.052331 4.208534 2.925075 2.495185 8 H 6.454444 5.073474 4.360627 3.217947 2.719557 9 H 6.392416 4.871113 4.603602 3.487868 2.174018 10 H 6.280720 4.778897 4.130254 2.888024 2.146371 11 H 4.275420 2.782912 2.774373 2.138707 1.103368 12 C 3.973950 2.609097 2.862900 2.487212 1.558865 13 C 4.683585 3.549834 3.495319 3.087371 2.587418 14 O 4.243178 3.521227 3.684578 3.746189 3.607885 15 C 3.034602 2.581885 3.231569 3.717152 3.668257 16 O 3.047467 3.188196 3.962675 4.692403 4.803715 17 C 2.606296 1.571403 2.524746 2.914701 2.598524 18 H 2.889414 2.171866 3.436725 3.853103 3.304527 19 O 5.823039 4.645470 4.342738 3.658122 3.127933 20 H 4.722198 3.411561 3.873633 3.434378 2.176169 21 H 4.678617 3.477894 2.130887 1.085935 2.243062 22 H 2.691489 2.249625 1.088065 2.123070 3.464434 23 H 2.136324 1.101768 2.123117 2.773156 2.811266 24 H 1.093070 2.190423 2.829022 4.082006 4.775735 25 H 1.094864 2.186634 3.498935 4.629223 4.894233 26 H 1.095651 2.159973 2.803205 4.083088 4.811660 6 7 8 9 10 6 C 0.000000 7 O 1.409712 0.000000 8 H 1.933937 0.974325 0.000000 9 H 1.103257 2.089959 2.305993 0.000000 10 H 1.095598 2.005495 2.809783 1.766990 0.000000 11 H 2.124843 3.361442 3.703953 2.512676 2.317158 12 C 2.632854 3.335321 3.079334 2.770745 3.514522 13 C 3.188616 3.253514 2.609923 3.343815 4.232625 14 O 4.475886 4.498036 3.845634 4.685356 5.470174 15 C 4.898035 5.233287 4.768577 5.143422 5.766051 16 O 6.080523 6.381778 5.898705 6.335180 6.922292 17 C 4.004833 4.698778 4.469121 4.245658 4.727522 18 H 4.642012 5.506289 5.278528 4.681273 5.315918 19 O 3.149943 2.793567 1.912245 3.223694 4.224142 20 H 2.850803 3.728432 3.443731 2.549525 3.715484 21 H 2.689851 2.616561 3.066008 3.759872 2.849427 22 H 4.679657 4.898389 5.066830 5.572978 4.937002 23 H 4.295131 5.250278 5.410893 4.742551 4.547094 24 H 6.259878 6.674565 6.534420 6.828563 6.778151 25 H 6.435255 7.177851 7.092795 6.812743 6.885348 26 H 6.311591 6.950052 7.047164 6.935674 6.562508 11 12 13 14 15 11 H 0.000000 12 C 2.116944 0.000000 13 C 3.472695 1.526958 0.000000 14 O 4.386327 2.383777 1.372227 0.000000 15 C 4.161213 2.420740 2.287227 1.396648 0.000000 16 O 5.220645 3.596519 3.405294 2.253425 1.196027 17 C 2.802478 1.549419 2.419569 2.390144 1.522480 18 H 3.213045 2.206651 3.193947 3.116311 2.112489 19 O 4.112695 2.469455 1.204720 2.238394 3.417844 20 H 2.411972 1.098276 2.110655 3.006607 3.066614 21 H 2.937725 3.352346 3.643880 4.360618 4.558879 22 H 3.801716 3.884292 4.294869 4.282701 3.824908 23 H 2.359412 2.901186 4.162264 4.365364 3.452881 24 H 4.949100 4.284821 4.641085 3.942226 2.812057 25 H 4.711972 4.322579 5.109486 4.596541 3.243128 26 H 4.644603 4.763124 5.554518 5.216569 4.084512 16 17 18 19 20 16 O 0.000000 17 C 2.463890 0.000000 18 H 2.751762 1.095468 0.000000 19 O 4.459126 3.604105 4.346267 0.000000 20 H 4.170706 2.194823 2.354199 2.813092 0.000000 21 H 5.509456 3.939789 4.912985 3.916565 4.260212 22 H 4.327466 3.413015 4.309100 5.073857 4.925796 23 H 4.092535 2.122288 2.334843 5.209642 3.461773 24 H 2.553602 2.944912 3.391209 5.734451 5.123694 25 H 3.065189 2.823264 2.684406 6.301170 4.867374 26 H 4.102432 3.537207 3.819239 6.644158 5.532096 21 22 23 24 25 21 H 0.000000 22 H 2.499460 0.000000 23 H 3.796409 2.906209 0.000000 24 H 4.855115 2.727277 3.067691 0.000000 25 H 5.598245 3.769706 2.497771 1.764662 0.000000 26 H 4.861342 2.668949 2.441176 1.773425 1.772772 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 2.995001 -1.492890 -0.103807 2 6 0 1.507352 -1.355336 0.239637 3 6 0 0.585523 -1.682755 -0.914980 4 6 0 -0.734281 -1.527750 -0.764573 5 6 0 -1.253170 -0.987656 0.547270 6 6 0 -2.788609 -0.814513 0.581898 7 8 0 -3.351873 -0.236283 -0.573815 8 1 0 -3.057977 0.692287 -0.600095 9 1 0 -3.071058 -0.266749 1.496969 10 1 0 -3.231018 -1.813884 0.658493 11 1 0 -1.020836 -1.711600 1.346861 12 6 0 -0.414581 0.271760 0.922371 13 6 0 -0.636331 1.463438 -0.006246 14 8 0 0.565302 1.970141 -0.433255 15 6 0 1.636796 1.216383 0.050868 16 8 0 2.763594 1.544844 -0.179178 17 6 0 1.115310 0.035234 0.857640 18 1 0 1.582405 0.104311 1.846125 19 8 0 -1.671087 1.982728 -0.339368 20 1 0 -0.715429 0.610600 1.922815 21 1 0 -1.444789 -1.731869 -1.560040 22 1 0 1.018270 -2.048070 -1.844044 23 1 0 1.291961 -2.071000 1.049158 24 1 0 3.285834 -0.839279 -0.930251 25 1 0 3.630042 -1.243790 0.752580 26 1 0 3.207052 -2.527883 -0.394112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1462513 0.6221423 0.4587193 ********************************************************************** 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 -- -19.23337 -19.17647 -19.17100 -19.13440 -10.35234 Alpha occ. eigenvalues -- -10.34616 -10.24091 -10.23940 -10.23899 -10.22628 Alpha occ. eigenvalues -- -10.22098 -10.20005 -10.19838 -10.18992 -1.15447 Alpha occ. eigenvalues -- -1.08667 -1.04775 -1.01183 -0.88004 -0.80168 Alpha occ. eigenvalues -- -0.79199 -0.72488 -0.70623 -0.66162 -0.63574 Alpha occ. eigenvalues -- -0.63041 -0.56879 -0.55012 -0.52351 -0.50828 Alpha occ. eigenvalues -- -0.50345 -0.48481 -0.47616 -0.47016 -0.46356 Alpha occ. eigenvalues -- -0.44451 -0.43865 -0.42995 -0.41581 -0.40786 Alpha occ. eigenvalues -- -0.40301 -0.38557 -0.38332 -0.37045 -0.36013 Alpha occ. eigenvalues -- -0.34518 -0.33648 -0.32680 -0.30624 -0.28928 Alpha occ. eigenvalues -- -0.26540 -0.26436 Alpha virt. eigenvalues -- -0.04112 -0.01981 -0.00440 0.07055 0.08896 Alpha virt. eigenvalues -- 0.09648 0.11528 0.12721 0.12880 0.13642 Alpha virt. eigenvalues -- 0.14511 0.14844 0.16555 0.16943 0.17379 Alpha virt. eigenvalues -- 0.18654 0.19235 0.19490 0.20448 0.22253 Alpha virt. eigenvalues -- 0.24135 0.25392 0.25798 0.27590 0.30791 Alpha virt. eigenvalues -- 0.30985 0.34497 0.36472 0.39132 0.41609 Alpha virt. eigenvalues -- 0.43546 0.47541 0.48743 0.50764 0.52430 Alpha virt. eigenvalues -- 0.53978 0.55172 0.56664 0.57524 0.58655 Alpha virt. eigenvalues -- 0.59120 0.60253 0.61166 0.63090 0.63811 Alpha virt. eigenvalues -- 0.66236 0.67391 0.68169 0.70977 0.71142 Alpha virt. eigenvalues -- 0.73230 0.73516 0.74803 0.76589 0.79093 Alpha virt. eigenvalues -- 0.79718 0.81032 0.82052 0.83046 0.83593 Alpha virt. eigenvalues -- 0.85153 0.86287 0.86710 0.88312 0.88614 Alpha virt. eigenvalues -- 0.90764 0.90833 0.91573 0.92287 0.94459 Alpha virt. eigenvalues -- 0.94779 0.95633 0.96974 0.97775 0.99578 Alpha virt. eigenvalues -- 1.02279 1.03756 1.05383 1.08180 1.08995 Alpha virt. eigenvalues -- 1.09630 1.12252 1.12585 1.15361 1.20593 Alpha virt. eigenvalues -- 1.21809 1.29650 1.29844 1.33039 1.35286 Alpha virt. eigenvalues -- 1.36650 1.39163 1.40951 1.42399 1.46143 Alpha virt. eigenvalues -- 1.46655 1.52013 1.52295 1.55814 1.60597 Alpha virt. eigenvalues -- 1.62377 1.65537 1.66617 1.66811 1.70310 Alpha virt. eigenvalues -- 1.72849 1.73740 1.74648 1.75929 1.77525 Alpha virt. eigenvalues -- 1.78705 1.78838 1.80557 1.80900 1.81334 Alpha virt. eigenvalues -- 1.84716 1.85760 1.87066 1.87518 1.91347 Alpha virt. eigenvalues -- 1.93113 1.94687 1.95264 1.96116 1.99203 Alpha virt. eigenvalues -- 1.99873 2.01368 2.02403 2.05182 2.07844 Alpha virt. eigenvalues -- 2.10488 2.13919 2.16766 2.19783 2.21518 Alpha virt. eigenvalues -- 2.25073 2.25405 2.26586 2.30767 2.32621 Alpha virt. eigenvalues -- 2.34657 2.36171 2.38555 2.40812 2.43533 Alpha virt. eigenvalues -- 2.48104 2.49832 2.52122 2.53528 2.56266 Alpha virt. eigenvalues -- 2.58443 2.60603 2.62076 2.64609 2.68085 Alpha virt. eigenvalues -- 2.69106 2.71570 2.72493 2.75737 2.79481 Alpha virt. eigenvalues -- 2.82725 2.85275 2.92523 2.97932 2.99031 Alpha virt. eigenvalues -- 3.04162 3.13488 3.20352 3.83718 4.00863 Alpha virt. eigenvalues -- 4.06124 4.09436 4.20979 4.25302 4.30838 Alpha virt. eigenvalues -- 4.33349 4.37443 4.44174 4.56076 4.58181 Alpha virt. eigenvalues -- 4.71166 4.89950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105028 0.369872 -0.038345 0.004055 0.000340 -0.000004 2 C 0.369872 4.915102 0.385076 -0.037126 -0.016239 0.000278 3 C -0.038345 0.385076 4.960724 0.645426 -0.046872 0.003922 4 C 0.004055 -0.037126 0.645426 4.953781 0.371645 -0.034912 5 C 0.000340 -0.016239 -0.046872 0.371645 5.109842 0.320299 6 C -0.000004 0.000278 0.003922 -0.034912 0.320299 4.823447 7 O 0.000000 -0.000008 0.000632 0.005028 -0.063360 0.289215 8 H -0.000000 -0.000001 -0.000069 -0.000679 0.000086 -0.032278 9 H 0.000000 -0.000010 -0.000099 0.006755 -0.057765 0.361917 10 H 0.000000 -0.000002 -0.000037 -0.005524 -0.038942 0.379660 11 H -0.000032 0.002878 -0.009140 -0.040041 0.344483 -0.030395 12 C 0.004652 -0.037054 -0.020811 -0.054720 0.353494 -0.033701 13 C -0.000031 0.000546 0.002615 -0.000339 -0.031077 -0.004825 14 O 0.000199 -0.000538 0.000307 -0.000580 0.000608 0.000132 15 C -0.005836 -0.024547 -0.002692 0.001992 0.001794 -0.000063 16 O 0.001471 -0.004181 -0.000436 0.000005 -0.000030 0.000000 17 C -0.045109 0.349068 -0.042539 -0.022569 -0.034727 0.003927 18 H -0.001114 -0.023999 0.004866 0.000555 0.001127 -0.000094 19 O 0.000000 0.000015 -0.000157 -0.000598 -0.000664 0.006378 20 H -0.000114 0.002206 0.000797 0.005343 -0.023099 -0.002791 21 H -0.000100 0.004977 -0.036843 0.371131 -0.054169 -0.006789 22 H -0.003872 -0.055653 0.369621 -0.039422 0.005554 -0.000085 23 H -0.043647 0.373862 -0.045545 -0.010532 0.003421 -0.000069 24 H 0.375335 -0.029382 -0.003435 0.000132 0.000022 0.000000 25 H 0.372762 -0.029953 0.004020 -0.000151 0.000000 -0.000000 26 H 0.364709 -0.028786 -0.003242 0.000015 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000032 0.004652 2 C -0.000008 -0.000001 -0.000010 -0.000002 0.002878 -0.037054 3 C 0.000632 -0.000069 -0.000099 -0.000037 -0.009140 -0.020811 4 C 0.005028 -0.000679 0.006755 -0.005524 -0.040041 -0.054720 5 C -0.063360 0.000086 -0.057765 -0.038942 0.344483 0.353494 6 C 0.289215 -0.032278 0.361917 0.379660 -0.030395 -0.033701 7 O 8.247038 0.229757 -0.034059 -0.041156 0.003365 -0.003567 8 H 0.229757 0.337548 -0.006045 0.006476 -0.000125 0.000489 9 H -0.034059 -0.006045 0.652095 -0.042771 0.002829 -0.010463 10 H -0.041156 0.006476 -0.042771 0.591311 -0.003402 0.005041 11 H 0.003365 -0.000125 0.002829 -0.003402 0.625777 -0.046885 12 C -0.003567 0.000489 -0.010463 0.005041 -0.046885 5.406969 13 C 0.006766 -0.001301 0.000722 0.000141 0.005447 0.295585 14 O -0.000016 0.000274 0.000003 0.000001 -0.000125 -0.084341 15 C 0.000012 0.000010 -0.000001 0.000001 0.000190 -0.043952 16 O -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.003102 17 C -0.000091 -0.000007 0.000132 -0.000146 -0.010435 0.266193 18 H 0.000001 -0.000001 -0.000006 0.000002 0.001039 -0.026543 19 O -0.017049 0.039582 0.000324 0.000020 -0.000101 -0.069800 20 H -0.000138 0.000160 0.004646 -0.000068 -0.004338 0.342788 21 H 0.010979 -0.000448 0.000488 0.000330 0.003812 0.002325 22 H -0.000000 0.000001 0.000003 0.000001 -0.000096 -0.000170 23 H 0.000001 0.000000 0.000003 -0.000009 0.007898 -0.007573 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000007 -0.000125 25 H 0.000000 -0.000000 0.000000 0.000000 0.000004 0.000080 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000098 13 14 15 16 17 18 1 C -0.000031 0.000199 -0.005836 0.001471 -0.045109 -0.001114 2 C 0.000546 -0.000538 -0.024547 -0.004181 0.349068 -0.023999 3 C 0.002615 0.000307 -0.002692 -0.000436 -0.042539 0.004866 4 C -0.000339 -0.000580 0.001992 0.000005 -0.022569 0.000555 5 C -0.031077 0.000608 0.001794 -0.000030 -0.034727 0.001127 6 C -0.004825 0.000132 -0.000063 0.000000 0.003927 -0.000094 7 O 0.006766 -0.000016 0.000012 -0.000000 -0.000091 0.000001 8 H -0.001301 0.000274 0.000010 0.000000 -0.000007 -0.000001 9 H 0.000722 0.000003 -0.000001 0.000000 0.000132 -0.000006 10 H 0.000141 0.000001 0.000001 -0.000000 -0.000146 0.000002 11 H 0.005447 -0.000125 0.000190 -0.000001 -0.010435 0.001039 12 C 0.295585 -0.084341 -0.043952 0.003102 0.266193 -0.026543 13 C 4.390456 0.235746 -0.017626 0.000110 -0.045138 0.003699 14 O 0.235746 8.284614 0.211067 -0.064984 -0.089561 0.002063 15 C -0.017626 0.211067 4.380595 0.590914 0.294928 -0.031965 16 O 0.000110 -0.064984 0.590914 7.964881 -0.069174 -0.000302 17 C -0.045138 -0.089561 0.294928 -0.069174 5.394099 0.347457 18 H 0.003699 0.002063 -0.031965 -0.000302 0.347457 0.552371 19 O 0.540929 -0.063660 -0.000121 -0.000028 0.003225 -0.000054 20 H -0.031881 0.001188 0.003417 -0.000043 -0.027507 -0.005588 21 H 0.001041 -0.000014 0.000005 0.000000 -0.000008 0.000014 22 H -0.000040 -0.000008 0.000554 -0.000038 0.003450 -0.000145 23 H 0.000096 -0.000137 0.004842 -0.000101 -0.045167 -0.007826 24 H 0.000047 -0.000149 0.005635 0.004064 -0.007999 -0.000206 25 H -0.000004 0.000010 -0.001052 0.000746 -0.002558 0.003067 26 H -0.000002 0.000002 0.000253 0.000242 0.004765 -0.000043 19 20 21 22 23 24 1 C 0.000000 -0.000114 -0.000100 -0.003872 -0.043647 0.375335 2 C 0.000015 0.002206 0.004977 -0.055653 0.373862 -0.029382 3 C -0.000157 0.000797 -0.036843 0.369621 -0.045545 -0.003435 4 C -0.000598 0.005343 0.371131 -0.039422 -0.010532 0.000132 5 C -0.000664 -0.023099 -0.054169 0.005554 0.003421 0.000022 6 C 0.006378 -0.002791 -0.006789 -0.000085 -0.000069 0.000000 7 O -0.017049 -0.000138 0.010979 -0.000000 0.000001 -0.000000 8 H 0.039582 0.000160 -0.000448 0.000001 0.000000 0.000000 9 H 0.000324 0.004646 0.000488 0.000003 0.000003 -0.000000 10 H 0.000020 -0.000068 0.000330 0.000001 -0.000009 -0.000000 11 H -0.000101 -0.004338 0.003812 -0.000096 0.007898 0.000007 12 C -0.069800 0.342788 0.002325 -0.000170 -0.007573 -0.000125 13 C 0.540929 -0.031881 0.001041 -0.000040 0.000096 0.000047 14 O -0.063660 0.001188 -0.000014 -0.000008 -0.000137 -0.000149 15 C -0.000121 0.003417 0.000005 0.000554 0.004842 0.005635 16 O -0.000028 -0.000043 0.000000 -0.000038 -0.000101 0.004064 17 C 0.003225 -0.027507 -0.000008 0.003450 -0.045167 -0.007999 18 H -0.000054 -0.005588 0.000014 -0.000145 -0.007826 -0.000206 19 O 8.024565 -0.000780 -0.000080 0.000000 -0.000000 0.000000 20 H -0.000780 0.550525 -0.000138 0.000015 0.000468 0.000000 21 H -0.000080 -0.000138 0.545547 -0.006625 -0.000125 -0.000005 22 H 0.000000 0.000015 -0.006625 0.578817 0.003785 0.001588 23 H -0.000000 0.000468 -0.000125 0.003785 0.614021 0.005264 24 H 0.000000 0.000000 -0.000005 0.001588 0.005264 0.530790 25 H -0.000000 -0.000001 0.000002 0.000043 -0.002930 -0.028057 26 H -0.000000 0.000001 -0.000003 0.002056 -0.004704 -0.029134 25 26 1 C 0.372762 0.364709 2 C -0.029953 -0.028786 3 C 0.004020 -0.003242 4 C -0.000151 0.000015 5 C 0.000000 0.000010 6 C -0.000000 0.000000 7 O 0.000000 0.000000 8 H -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 H 0.000004 -0.000007 12 C 0.000080 -0.000098 13 C -0.000004 -0.000002 14 O 0.000010 0.000002 15 C -0.001052 0.000253 16 O 0.000746 0.000242 17 C -0.002558 0.004765 18 H 0.003067 -0.000043 19 O -0.000000 -0.000000 20 H -0.000001 0.000001 21 H 0.000002 -0.000003 22 H 0.000043 0.002056 23 H -0.002930 -0.004704 24 H -0.028057 -0.029134 25 H 0.559712 -0.029074 26 H -0.029074 0.571888 Mulliken charges: 1 1 C -0.460221 2 C -0.116402 3 C -0.127743 4 C -0.118670 5 C -0.145782 6 C -0.043168 7 O -0.633349 8 H 0.426571 9 H 0.121303 10 H 0.149074 11 H 0.147394 12 C -0.240914 13 C 0.648322 14 O -0.432099 15 C 0.631647 16 O -0.426220 17 C -0.224510 18 H 0.181625 19 O -0.461946 20 H 0.184932 21 H 0.164695 22 H 0.140665 23 H 0.154706 24 H 0.175607 25 H 0.153334 26 H 0.151151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019872 2 C 0.038303 3 C 0.012922 4 C 0.046026 5 C 0.001612 6 C 0.227208 7 O -0.206779 12 C -0.055982 13 C 0.648322 14 O -0.432099 15 C 0.631647 16 O -0.426220 17 C -0.042886 19 O -0.461946 Electronic spatial extent (au): = 2508.8714 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1173 Y= -3.0239 Z= 3.2596 Tot= 4.5844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.4469 YY= -85.7587 ZZ= -76.7809 XY= -4.3668 XZ= -2.8346 YZ= 2.7631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4514 YY= 0.2368 ZZ= 9.2146 XY= -4.3668 XZ= -2.8346 YZ= 2.7631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7045 YYY= 1.9904 ZZZ= -2.2955 XYY= -6.2487 XXY= -11.6537 XXZ= 14.8673 XZZ= 0.7551 YZZ= 4.8331 YYZ= 4.7276 XYZ= 4.8807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2115.0011 YYYY= -1003.5704 ZZZZ= -282.9348 XXXY= -56.5412 XXXZ= -29.7874 YYYX= 10.2013 YYYZ= 8.6363 ZZZX= 7.4858 ZZZY= 1.0026 XXYY= -489.5298 XXZZ= -357.3131 YYZZ= -202.2221 XXYZ= -5.6522 YYXZ= 1.5466 ZZXY= 0.1561 N-N= 9.524537306689D+02 E-N=-3.512049247533D+03 KE= 6.829622168401D+02 B after Tr= -0.034736 0.044183 0.027273 Rot= 0.999938 -0.005241 -0.000546 -0.009807 Ang= -1.28 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 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,7,A7,8,D6,0 H,6,B9,7,A8,8,D7,0 H,5,B10,6,A9,7,D8,0 C,5,B11,6,A10,7,D9,0 C,12,B12,5,A11,6,D10,0 O,13,B13,12,A12,5,D11,0 C,14,B14,13,A13,12,D12,0 O,15,B15,14,A14,13,D13,0 C,15,B16,14,A15,13,D14,0 H,17,B17,15,A16,14,D15,0 O,13,B18,14,A17,15,D16,0 H,12,B19,13,A18,14,D17,0 H,4,B20,5,A19,6,D18,0 H,3,B21,4,A20,5,D19,0 H,2,B22,3,A21,4,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.53296266 B2=1.51331226 B3=1.33735966 B4=1.51058841 B5=1.54555904 B6=1.4097117 B7=0.9743249 B8=1.10325743 B9=1.09559828 B10=1.10336802 B11=1.55886545 B12=1.52695842 B13=1.37222703 B14=1.39664802 B15=1.19602709 B16=1.52247989 B17=1.09546845 B18=1.20472032 B19=1.09827586 B20=1.08593466 B21=1.0880652 B22=1.1017676 B23=1.09307048 B24=1.09486427 B25=1.09565129 A1=113.62758001 A2=119.3579827 A3=118.56143593 A4=113.62588344 A5=115.1206716 A6=107.00790901 A7=111.9649083 A8=105.67140974 A9=105.45349164 A10=116.01000828 A11=113.95706353 A12=110.50263422 A13=111.38698284 A14=120.52393189 A15=109.85230864 A16=106.45050317 A17=120.45931295 A18=105.86773606 A19=118.5940764 A20=121.8330946 A21=107.51580562 A22=111.95885218 A23=111.54412765 A24=109.38676017 D1=-176.25563827 D2=1.86764029 D3=178.2466145 D4=-43.85263208 D5=-68.47462863 D6=57.00171519 D7=173.08168722 D8=-162.9333877 D9=82.56200169 D10=-61.16175421 D11=-130.183353 D12=2.77922822 D13=-177.05811969 D14=2.2137979 D15=-124.4046557 D16=-179.31626631 D17=110.37249041 D18=0.91658561 D19=-178.72896907 D20=65.26082346 D21=59.18404524 D22=179.7230865 D23=-60.79497363 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H12O4 D-A produ ct isomer 2\\0,1\C,0.0184339788,0.0368526398,-0.0074191481\C,0.0102013 361,0.0056634514,1.5252040816\C,1.3930678533,-0.0360153968,2.138438996 5\C,1.5188288449,-0.1419764464,3.465649342\C,0.2668239158,-0.259495728 1,4.3026381203\C,0.5451843634,-0.4185691856,5.8145785411\O,1.576552724 8,-1.3223221689,6.1413765441\H,1.2568169162,-2.2140829512,5.9136909639 \H,-0.3974922139,-0.6632401852,6.3329162069\H,0.8742816477,0.555483770 9,6.1930642183\H,-0.3138074202,0.6738746079,4.2072019796\C,-0.65069306 23,-1.3428520269,3.6587722779\C,-0.0915555432,-2.7610126007,3.74702105 8\O,-0.1292862753,-3.3698727453,2.5178454244\C,-0.6067230714,-2.501418 554,1.5337381583\O,-0.7563979313,-2.8808428941,0.4094092939\C,-0.88112 03066,-1.1325567964,2.1410837401\H,-1.9266242576,-0.8966057994,1.91458 92888\O,0.3068447457,-3.3600929451,4.7133186359\H,-1.6062277188,-1.362 5944357,4.1998578776\H,2.4829614076,-0.1913589408,3.9629056642\H,2.259 2949686,0.0310371765,1.4834272337\H,-0.4766127451,0.9328099247,1.86769 97992\H,0.5215110311,-0.836089834,-0.4313153552\H,-0.997629711,0.06166 2559,-0.4145147326\H,0.5435588882,0.9353364971,-0.3500885616\\Version= ES64L-G16RevC.01\State=1-A\HF=-689.1758342\RMSD=7.241e-09\RMSF=6.412e- 06\Dipole=-0.9385526,1.5244253,-0.2200823\Quadrupole=5.2501631,-0.3823 274,-4.8678357,-0.8142468,-5.9741472,-2.3058019\PG=C01 [X(C10H12O4)]\\ @ The archive entry for this job was punched. Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 1 hours 46 minutes 46.4 seconds. Elapsed time: 0 days 0 hours 8 minutes 57.6 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 21:08:16 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.chk" ----------------------------- C10H12O4 D-A product isomer 2 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0184339788,0.0368526398,-0.0074191481 C,0,0.0102013361,0.0056634514,1.5252040816 C,0,1.3930678533,-0.0360153968,2.1384389965 C,0,1.5188288449,-0.1419764464,3.465649342 C,0,0.2668239158,-0.2594957281,4.3026381203 C,0,0.5451843634,-0.4185691856,5.8145785411 O,0,1.5765527248,-1.3223221689,6.1413765441 H,0,1.2568169162,-2.2140829512,5.9136909639 H,0,-0.3974922139,-0.6632401852,6.3329162069 H,0,0.8742816477,0.5554837709,6.1930642183 H,0,-0.3138074202,0.6738746079,4.2072019796 C,0,-0.6506930623,-1.3428520269,3.6587722779 C,0,-0.0915555432,-2.7610126007,3.747021058 O,0,-0.1292862753,-3.3698727453,2.5178454244 C,0,-0.6067230714,-2.501418554,1.5337381583 O,0,-0.7563979313,-2.8808428941,0.4094092939 C,0,-0.8811203066,-1.1325567964,2.1410837401 H,0,-1.9266242576,-0.8966057994,1.9145892888 O,0,0.3068447457,-3.3600929451,4.7133186359 H,0,-1.6062277188,-1.3625944357,4.1998578776 H,0,2.4829614076,-0.1913589408,3.9629056642 H,0,2.2592949686,0.0310371765,1.4834272337 H,0,-0.4766127451,0.9328099247,1.8676997992 H,0,0.5215110311,-0.836089834,-0.4313153552 H,0,-0.997629711,0.061662559,-0.4145147326 H,0,0.5435588882,0.9353364971,-0.3500885616 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0931 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5133 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5714 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3374 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0881 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5106 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5456 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1034 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5589 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4097 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.1033 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(7,8) 0.9743 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.527 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.5494 calculate D2E/DX2 analytically ! ! R21 R(12,20) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3722 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.2047 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3966 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.196 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.5225 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 111.9589 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 111.5441 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 109.3868 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 107.5189 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 108.2418 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 108.0541 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6276 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 114.1814 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 107.2201 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.8495 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 107.5158 calculate D2E/DX2 analytically ! ! A12 A(17,2,23) 103.714 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.358 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 118.8063 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 121.8331 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.5614 calculate D2E/DX2 analytically ! ! A17 A(3,4,21) 122.7874 calculate D2E/DX2 analytically ! ! A18 A(5,4,21) 118.5941 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.6259 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 108.8092 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 108.2424 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 105.4535 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 116.01 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 104.0302 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 115.1207 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 109.1803 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 107.4901 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 111.9649 calculate D2E/DX2 analytically ! ! A29 A(7,6,10) 105.6714 calculate D2E/DX2 analytically ! ! A30 A(9,6,10) 106.9491 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.0079 calculate D2E/DX2 analytically ! ! A32 A(5,12,13) 113.9571 calculate D2E/DX2 analytically ! ! A33 A(5,12,17) 113.4398 calculate D2E/DX2 analytically ! ! A34 A(5,12,20) 108.7286 calculate D2E/DX2 analytically ! ! A35 A(13,12,17) 103.7168 calculate D2E/DX2 analytically ! ! A36 A(13,12,20) 105.8677 calculate D2E/DX2 analytically ! ! A37 A(17,12,20) 110.832 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 110.5026 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 128.9982 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 120.4593 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 111.387 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 120.5239 calculate D2E/DX2 analytically ! ! A43 A(14,15,17) 109.8523 calculate D2E/DX2 analytically ! ! A44 A(16,15,17) 129.6189 calculate D2E/DX2 analytically ! ! A45 A(2,17,12) 113.4444 calculate D2E/DX2 analytically ! ! A46 A(2,17,15) 113.1208 calculate D2E/DX2 analytically ! ! A47 A(2,17,18) 107.7158 calculate D2E/DX2 analytically ! ! A48 A(12,17,15) 103.9996 calculate D2E/DX2 analytically ! ! A49 A(12,17,18) 111.9434 calculate D2E/DX2 analytically ! ! A50 A(15,17,18) 106.4505 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) 59.184 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,17) -67.8796 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,23) 177.8374 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 179.7231 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,17) 52.6595 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,23) -61.6235 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -60.795 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,17) 172.1414 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,23) 57.8584 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.2556 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,22) 4.3228 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,4) -46.9637 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,22) 133.6148 calculate D2E/DX2 analytically ! ! D14 D(23,2,3,4) 65.2608 calculate D2E/DX2 analytically ! ! D15 D(23,2,3,22) -114.1607 calculate D2E/DX2 analytically ! ! D16 D(1,2,17,12) 167.8817 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 49.726 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -67.638 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,12) 38.8913 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,15) -79.2644 calculate D2E/DX2 analytically ! ! D21 D(3,2,17,18) 163.3717 calculate D2E/DX2 analytically ! ! D22 D(23,2,17,12) -75.7833 calculate D2E/DX2 analytically ! ! D23 D(23,2,17,15) 166.061 calculate D2E/DX2 analytically ! ! D24 D(23,2,17,18) 48.697 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.8676 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,21) 179.079 calculate D2E/DX2 analytically ! ! D27 D(22,3,4,5) -178.729 calculate D2E/DX2 analytically ! ! D28 D(22,3,4,21) -1.5176 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 178.2466 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -64.6092 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) 47.844 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,6) 0.9166 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,11) 118.0608 calculate D2E/DX2 analytically ! ! D34 D(21,4,5,12) -129.486 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -43.8526 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) -170.7577 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 73.5697 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,7) -162.9334 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,9) 70.1616 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,10) -45.5111 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,7) 82.562 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,9) -44.3431 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,10) -160.0157 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,13) 67.9146 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,17) -50.4747 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,20) -174.2738 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,13) -61.1618 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,17) -179.551 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,20) 56.6499 calculate D2E/DX2 analytically ! ! D50 D(11,5,12,13) -176.4729 calculate D2E/DX2 analytically ! ! D51 D(11,5,12,17) 65.1378 calculate D2E/DX2 analytically ! ! D52 D(11,5,12,20) -58.6613 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,8) -68.4746 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,8) 57.0017 calculate D2E/DX2 analytically ! ! D55 D(10,6,7,8) 173.0817 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,14) -130.1834 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,19) 52.141 calculate D2E/DX2 analytically ! ! D58 D(17,12,13,14) -6.3681 calculate D2E/DX2 analytically ! ! D59 D(17,12,13,19) 175.9563 calculate D2E/DX2 analytically ! ! D60 D(20,12,13,14) 110.3725 calculate D2E/DX2 analytically ! ! D61 D(20,12,13,19) -67.3032 calculate D2E/DX2 analytically ! ! D62 D(5,12,17,2) 7.9645 calculate D2E/DX2 analytically ! ! D63 D(5,12,17,15) 131.2784 calculate D2E/DX2 analytically ! ! D64 D(5,12,17,18) -114.1961 calculate D2E/DX2 analytically ! ! D65 D(13,12,17,2) -116.1876 calculate D2E/DX2 analytically ! ! D66 D(13,12,17,15) 7.1263 calculate D2E/DX2 analytically ! ! D67 D(13,12,17,18) 121.6517 calculate D2E/DX2 analytically ! ! D68 D(20,12,17,2) 130.6084 calculate D2E/DX2 analytically ! ! D69 D(20,12,17,15) -106.0776 calculate D2E/DX2 analytically ! ! D70 D(20,12,17,18) 8.4478 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,15) 2.7792 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) -179.3163 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,16) -177.0581 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 2.2138 calculate D2E/DX2 analytically ! ! D75 D(14,15,17,2) 117.4918 calculate D2E/DX2 analytically ! ! D76 D(14,15,17,12) -6.0332 calculate D2E/DX2 analytically ! ! D77 D(14,15,17,18) -124.4047 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,2) -63.3224 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,12) 173.1526 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,18) 54.7811 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018434 0.036853 -0.007419 2 6 0 0.010201 0.005663 1.525204 3 6 0 1.393068 -0.036015 2.138439 4 6 0 1.518829 -0.141976 3.465649 5 6 0 0.266824 -0.259496 4.302638 6 6 0 0.545184 -0.418569 5.814579 7 8 0 1.576553 -1.322322 6.141377 8 1 0 1.256817 -2.214083 5.913691 9 1 0 -0.397492 -0.663240 6.332916 10 1 0 0.874282 0.555484 6.193064 11 1 0 -0.313807 0.673875 4.207202 12 6 0 -0.650693 -1.342852 3.658772 13 6 0 -0.091556 -2.761013 3.747021 14 8 0 -0.129286 -3.369873 2.517845 15 6 0 -0.606723 -2.501419 1.533738 16 8 0 -0.756398 -2.880843 0.409409 17 6 0 -0.881120 -1.132557 2.141084 18 1 0 -1.926624 -0.896606 1.914589 19 8 0 0.306845 -3.360093 4.713319 20 1 0 -1.606228 -1.362594 4.199858 21 1 0 2.482961 -0.191359 3.962906 22 1 0 2.259295 0.031037 1.483427 23 1 0 -0.476613 0.932810 1.867700 24 1 0 0.521511 -0.836090 -0.431315 25 1 0 -0.997630 0.061663 -0.414515 26 1 0 0.543559 0.935336 -0.350089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532963 0.000000 3 C 2.549438 1.513312 0.000000 4 C 3.787528 2.462333 1.337360 0.000000 5 C 4.327368 2.801839 2.449924 1.510588 0.000000 6 C 5.863491 4.343376 3.791999 2.557725 1.545559 7 O 6.487124 5.052331 4.208534 2.925075 2.495185 8 H 6.454444 5.073474 4.360627 3.217947 2.719557 9 H 6.392416 4.871113 4.603602 3.487868 2.174018 10 H 6.280720 4.778897 4.130254 2.888024 2.146371 11 H 4.275420 2.782912 2.774373 2.138707 1.103368 12 C 3.973950 2.609097 2.862900 2.487212 1.558865 13 C 4.683585 3.549834 3.495319 3.087371 2.587418 14 O 4.243178 3.521227 3.684578 3.746189 3.607885 15 C 3.034602 2.581885 3.231569 3.717152 3.668257 16 O 3.047467 3.188196 3.962675 4.692403 4.803715 17 C 2.606296 1.571403 2.524746 2.914701 2.598524 18 H 2.889414 2.171866 3.436725 3.853103 3.304527 19 O 5.823039 4.645470 4.342738 3.658122 3.127933 20 H 4.722198 3.411561 3.873633 3.434378 2.176169 21 H 4.678617 3.477894 2.130887 1.085935 2.243062 22 H 2.691489 2.249625 1.088065 2.123070 3.464434 23 H 2.136324 1.101768 2.123117 2.773156 2.811266 24 H 1.093070 2.190423 2.829022 4.082006 4.775735 25 H 1.094864 2.186634 3.498935 4.629223 4.894233 26 H 1.095651 2.159973 2.803205 4.083088 4.811660 6 7 8 9 10 6 C 0.000000 7 O 1.409712 0.000000 8 H 1.933937 0.974325 0.000000 9 H 1.103257 2.089959 2.305993 0.000000 10 H 1.095598 2.005495 2.809783 1.766990 0.000000 11 H 2.124843 3.361442 3.703953 2.512676 2.317158 12 C 2.632854 3.335321 3.079334 2.770745 3.514522 13 C 3.188616 3.253514 2.609923 3.343815 4.232625 14 O 4.475886 4.498036 3.845634 4.685356 5.470174 15 C 4.898035 5.233287 4.768577 5.143422 5.766051 16 O 6.080523 6.381778 5.898705 6.335180 6.922292 17 C 4.004833 4.698778 4.469121 4.245658 4.727522 18 H 4.642012 5.506289 5.278528 4.681273 5.315918 19 O 3.149943 2.793567 1.912245 3.223694 4.224142 20 H 2.850803 3.728432 3.443731 2.549525 3.715484 21 H 2.689851 2.616561 3.066008 3.759872 2.849427 22 H 4.679657 4.898389 5.066830 5.572978 4.937002 23 H 4.295131 5.250278 5.410893 4.742551 4.547094 24 H 6.259878 6.674565 6.534420 6.828563 6.778151 25 H 6.435255 7.177851 7.092795 6.812743 6.885348 26 H 6.311591 6.950052 7.047164 6.935674 6.562508 11 12 13 14 15 11 H 0.000000 12 C 2.116944 0.000000 13 C 3.472695 1.526958 0.000000 14 O 4.386327 2.383777 1.372227 0.000000 15 C 4.161213 2.420740 2.287227 1.396648 0.000000 16 O 5.220645 3.596519 3.405294 2.253425 1.196027 17 C 2.802478 1.549419 2.419569 2.390144 1.522480 18 H 3.213045 2.206651 3.193947 3.116311 2.112489 19 O 4.112695 2.469455 1.204720 2.238394 3.417844 20 H 2.411972 1.098276 2.110655 3.006607 3.066614 21 H 2.937725 3.352346 3.643880 4.360618 4.558879 22 H 3.801716 3.884292 4.294869 4.282701 3.824908 23 H 2.359412 2.901186 4.162264 4.365364 3.452881 24 H 4.949100 4.284821 4.641085 3.942226 2.812057 25 H 4.711972 4.322579 5.109486 4.596541 3.243128 26 H 4.644603 4.763124 5.554518 5.216569 4.084512 16 17 18 19 20 16 O 0.000000 17 C 2.463890 0.000000 18 H 2.751762 1.095468 0.000000 19 O 4.459126 3.604105 4.346267 0.000000 20 H 4.170706 2.194823 2.354199 2.813092 0.000000 21 H 5.509456 3.939789 4.912985 3.916565 4.260212 22 H 4.327466 3.413015 4.309100 5.073857 4.925796 23 H 4.092535 2.122288 2.334843 5.209642 3.461773 24 H 2.553602 2.944912 3.391209 5.734451 5.123694 25 H 3.065189 2.823264 2.684406 6.301170 4.867374 26 H 4.102432 3.537207 3.819239 6.644158 5.532096 21 22 23 24 25 21 H 0.000000 22 H 2.499460 0.000000 23 H 3.796409 2.906209 0.000000 24 H 4.855115 2.727277 3.067691 0.000000 25 H 5.598245 3.769706 2.497771 1.764662 0.000000 26 H 4.861342 2.668949 2.441176 1.773425 1.772772 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 2.995001 -1.492890 -0.103807 2 6 0 1.507352 -1.355336 0.239637 3 6 0 0.585523 -1.682755 -0.914980 4 6 0 -0.734281 -1.527750 -0.764573 5 6 0 -1.253170 -0.987656 0.547270 6 6 0 -2.788609 -0.814513 0.581898 7 8 0 -3.351873 -0.236283 -0.573815 8 1 0 -3.057977 0.692287 -0.600095 9 1 0 -3.071058 -0.266749 1.496969 10 1 0 -3.231018 -1.813884 0.658493 11 1 0 -1.020836 -1.711600 1.346861 12 6 0 -0.414581 0.271760 0.922371 13 6 0 -0.636331 1.463438 -0.006246 14 8 0 0.565302 1.970141 -0.433255 15 6 0 1.636796 1.216383 0.050868 16 8 0 2.763594 1.544844 -0.179178 17 6 0 1.115310 0.035234 0.857640 18 1 0 1.582405 0.104311 1.846125 19 8 0 -1.671087 1.982728 -0.339368 20 1 0 -0.715429 0.610600 1.922815 21 1 0 -1.444789 -1.731869 -1.560040 22 1 0 1.018270 -2.048070 -1.844044 23 1 0 1.291961 -2.071000 1.049158 24 1 0 3.285834 -0.839279 -0.930251 25 1 0 3.630042 -1.243790 0.752580 26 1 0 3.207052 -2.527883 -0.394112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1462513 0.6221423 0.4587193 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 952.4537306689 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= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556246/Gau-17425.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) = -689.175834224 A.U. after 1 cycles NFock= 1 Conv=0.41D-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. CalDSu exits because no D1Ps are significant. 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= 1.17D+02 4.93D+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= 2.96D+01 9.46D-01. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 3.19D-01 9.31D-02. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.20D-03 4.10D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 2.39D-06 1.70D-04. 58 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 3.11D-09 5.31D-06. 5 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 3.03D-12 1.58D-07. 1 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 2.76D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 454 with 81 vectors. Isotropic polarizability for W= 0.000000 104.97 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 -- -19.23337 -19.17646 -19.17100 -19.13440 -10.35234 Alpha occ. eigenvalues -- -10.34616 -10.24091 -10.23940 -10.23899 -10.22628 Alpha occ. eigenvalues -- -10.22098 -10.20004 -10.19838 -10.18992 -1.15447 Alpha occ. eigenvalues -- -1.08667 -1.04775 -1.01183 -0.88004 -0.80168 Alpha occ. eigenvalues -- -0.79199 -0.72488 -0.70623 -0.66162 -0.63574 Alpha occ. eigenvalues -- -0.63041 -0.56879 -0.55012 -0.52351 -0.50828 Alpha occ. eigenvalues -- -0.50345 -0.48481 -0.47616 -0.47016 -0.46356 Alpha occ. eigenvalues -- -0.44451 -0.43865 -0.42995 -0.41581 -0.40786 Alpha occ. eigenvalues -- -0.40301 -0.38557 -0.38332 -0.37045 -0.36013 Alpha occ. eigenvalues -- -0.34518 -0.33648 -0.32680 -0.30624 -0.28928 Alpha occ. eigenvalues -- -0.26540 -0.26436 Alpha virt. eigenvalues -- -0.04112 -0.01981 -0.00440 0.07055 0.08896 Alpha virt. eigenvalues -- 0.09648 0.11528 0.12721 0.12880 0.13642 Alpha virt. eigenvalues -- 0.14511 0.14844 0.16555 0.16943 0.17379 Alpha virt. eigenvalues -- 0.18654 0.19235 0.19490 0.20448 0.22253 Alpha virt. eigenvalues -- 0.24135 0.25392 0.25798 0.27590 0.30791 Alpha virt. eigenvalues -- 0.30985 0.34497 0.36472 0.39132 0.41609 Alpha virt. eigenvalues -- 0.43546 0.47541 0.48743 0.50764 0.52430 Alpha virt. eigenvalues -- 0.53978 0.55172 0.56664 0.57524 0.58655 Alpha virt. eigenvalues -- 0.59120 0.60253 0.61166 0.63090 0.63811 Alpha virt. eigenvalues -- 0.66236 0.67391 0.68169 0.70977 0.71142 Alpha virt. eigenvalues -- 0.73230 0.73516 0.74803 0.76589 0.79093 Alpha virt. eigenvalues -- 0.79718 0.81032 0.82052 0.83046 0.83593 Alpha virt. eigenvalues -- 0.85153 0.86287 0.86710 0.88312 0.88614 Alpha virt. eigenvalues -- 0.90764 0.90833 0.91573 0.92287 0.94459 Alpha virt. eigenvalues -- 0.94779 0.95633 0.96974 0.97775 0.99578 Alpha virt. eigenvalues -- 1.02279 1.03756 1.05383 1.08180 1.08995 Alpha virt. eigenvalues -- 1.09630 1.12252 1.12585 1.15361 1.20593 Alpha virt. eigenvalues -- 1.21809 1.29650 1.29844 1.33039 1.35286 Alpha virt. eigenvalues -- 1.36650 1.39163 1.40951 1.42399 1.46143 Alpha virt. eigenvalues -- 1.46655 1.52013 1.52295 1.55814 1.60597 Alpha virt. eigenvalues -- 1.62377 1.65537 1.66617 1.66811 1.70310 Alpha virt. eigenvalues -- 1.72849 1.73740 1.74648 1.75929 1.77525 Alpha virt. eigenvalues -- 1.78705 1.78838 1.80557 1.80900 1.81334 Alpha virt. eigenvalues -- 1.84716 1.85760 1.87066 1.87518 1.91347 Alpha virt. eigenvalues -- 1.93113 1.94687 1.95264 1.96116 1.99203 Alpha virt. eigenvalues -- 1.99873 2.01368 2.02403 2.05182 2.07844 Alpha virt. eigenvalues -- 2.10488 2.13919 2.16766 2.19783 2.21518 Alpha virt. eigenvalues -- 2.25073 2.25405 2.26586 2.30767 2.32621 Alpha virt. eigenvalues -- 2.34657 2.36171 2.38555 2.40812 2.43533 Alpha virt. eigenvalues -- 2.48104 2.49832 2.52122 2.53528 2.56266 Alpha virt. eigenvalues -- 2.58443 2.60603 2.62076 2.64609 2.68085 Alpha virt. eigenvalues -- 2.69106 2.71570 2.72493 2.75737 2.79481 Alpha virt. eigenvalues -- 2.82725 2.85275 2.92523 2.97932 2.99031 Alpha virt. eigenvalues -- 3.04162 3.13488 3.20352 3.83718 4.00863 Alpha virt. eigenvalues -- 4.06124 4.09436 4.20979 4.25302 4.30838 Alpha virt. eigenvalues -- 4.33349 4.37443 4.44174 4.56076 4.58181 Alpha virt. eigenvalues -- 4.71166 4.89950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105028 0.369872 -0.038345 0.004055 0.000340 -0.000004 2 C 0.369872 4.915102 0.385076 -0.037126 -0.016239 0.000278 3 C -0.038345 0.385076 4.960724 0.645426 -0.046872 0.003922 4 C 0.004055 -0.037126 0.645426 4.953781 0.371645 -0.034912 5 C 0.000340 -0.016239 -0.046872 0.371645 5.109842 0.320299 6 C -0.000004 0.000278 0.003922 -0.034912 0.320299 4.823447 7 O 0.000000 -0.000008 0.000632 0.005028 -0.063360 0.289215 8 H -0.000000 -0.000001 -0.000069 -0.000679 0.000086 -0.032278 9 H 0.000000 -0.000010 -0.000099 0.006755 -0.057765 0.361917 10 H 0.000000 -0.000002 -0.000037 -0.005524 -0.038942 0.379660 11 H -0.000032 0.002878 -0.009140 -0.040041 0.344483 -0.030395 12 C 0.004652 -0.037054 -0.020811 -0.054720 0.353494 -0.033701 13 C -0.000031 0.000546 0.002615 -0.000339 -0.031077 -0.004825 14 O 0.000199 -0.000538 0.000307 -0.000580 0.000608 0.000132 15 C -0.005836 -0.024547 -0.002692 0.001992 0.001794 -0.000063 16 O 0.001471 -0.004181 -0.000436 0.000005 -0.000030 0.000000 17 C -0.045109 0.349068 -0.042539 -0.022569 -0.034727 0.003927 18 H -0.001114 -0.023999 0.004866 0.000555 0.001127 -0.000094 19 O 0.000000 0.000015 -0.000157 -0.000598 -0.000664 0.006378 20 H -0.000114 0.002206 0.000797 0.005343 -0.023099 -0.002791 21 H -0.000100 0.004977 -0.036843 0.371131 -0.054169 -0.006789 22 H -0.003872 -0.055653 0.369621 -0.039422 0.005554 -0.000085 23 H -0.043647 0.373862 -0.045544 -0.010532 0.003421 -0.000069 24 H 0.375335 -0.029382 -0.003435 0.000132 0.000022 0.000000 25 H 0.372762 -0.029953 0.004020 -0.000151 0.000000 -0.000000 26 H 0.364709 -0.028786 -0.003242 0.000015 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000032 0.004652 2 C -0.000008 -0.000001 -0.000010 -0.000002 0.002878 -0.037054 3 C 0.000632 -0.000069 -0.000099 -0.000037 -0.009140 -0.020811 4 C 0.005028 -0.000679 0.006755 -0.005524 -0.040041 -0.054720 5 C -0.063360 0.000086 -0.057765 -0.038942 0.344483 0.353494 6 C 0.289215 -0.032278 0.361917 0.379660 -0.030395 -0.033701 7 O 8.247038 0.229757 -0.034059 -0.041156 0.003365 -0.003567 8 H 0.229757 0.337548 -0.006045 0.006476 -0.000125 0.000489 9 H -0.034059 -0.006045 0.652095 -0.042771 0.002829 -0.010463 10 H -0.041156 0.006476 -0.042771 0.591310 -0.003402 0.005041 11 H 0.003365 -0.000125 0.002829 -0.003402 0.625777 -0.046885 12 C -0.003567 0.000489 -0.010463 0.005041 -0.046885 5.406970 13 C 0.006766 -0.001301 0.000722 0.000141 0.005447 0.295585 14 O -0.000016 0.000274 0.000003 0.000001 -0.000125 -0.084341 15 C 0.000012 0.000010 -0.000001 0.000001 0.000190 -0.043952 16 O -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.003102 17 C -0.000091 -0.000007 0.000132 -0.000146 -0.010435 0.266193 18 H 0.000001 -0.000001 -0.000006 0.000002 0.001039 -0.026543 19 O -0.017049 0.039582 0.000324 0.000020 -0.000101 -0.069800 20 H -0.000138 0.000160 0.004646 -0.000068 -0.004338 0.342788 21 H 0.010979 -0.000448 0.000488 0.000330 0.003812 0.002325 22 H -0.000000 0.000001 0.000003 0.000001 -0.000096 -0.000170 23 H 0.000001 0.000000 0.000003 -0.000009 0.007898 -0.007573 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000007 -0.000125 25 H 0.000000 -0.000000 0.000000 0.000000 0.000004 0.000080 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000098 13 14 15 16 17 18 1 C -0.000031 0.000199 -0.005836 0.001471 -0.045109 -0.001114 2 C 0.000546 -0.000538 -0.024547 -0.004181 0.349068 -0.023999 3 C 0.002615 0.000307 -0.002692 -0.000436 -0.042539 0.004866 4 C -0.000339 -0.000580 0.001992 0.000005 -0.022569 0.000555 5 C -0.031077 0.000608 0.001794 -0.000030 -0.034727 0.001127 6 C -0.004825 0.000132 -0.000063 0.000000 0.003927 -0.000094 7 O 0.006766 -0.000016 0.000012 -0.000000 -0.000091 0.000001 8 H -0.001301 0.000274 0.000010 0.000000 -0.000007 -0.000001 9 H 0.000722 0.000003 -0.000001 0.000000 0.000132 -0.000006 10 H 0.000141 0.000001 0.000001 -0.000000 -0.000146 0.000002 11 H 0.005447 -0.000125 0.000190 -0.000001 -0.010435 0.001039 12 C 0.295585 -0.084341 -0.043952 0.003102 0.266193 -0.026543 13 C 4.390457 0.235746 -0.017626 0.000110 -0.045138 0.003699 14 O 0.235746 8.284615 0.211066 -0.064984 -0.089561 0.002063 15 C -0.017626 0.211066 4.380596 0.590914 0.294928 -0.031965 16 O 0.000110 -0.064984 0.590914 7.964881 -0.069174 -0.000302 17 C -0.045138 -0.089561 0.294928 -0.069174 5.394099 0.347457 18 H 0.003699 0.002063 -0.031965 -0.000302 0.347457 0.552371 19 O 0.540929 -0.063660 -0.000121 -0.000028 0.003225 -0.000054 20 H -0.031881 0.001188 0.003417 -0.000043 -0.027507 -0.005588 21 H 0.001041 -0.000014 0.000005 0.000000 -0.000008 0.000014 22 H -0.000040 -0.000008 0.000554 -0.000038 0.003450 -0.000145 23 H 0.000096 -0.000137 0.004842 -0.000101 -0.045167 -0.007826 24 H 0.000047 -0.000149 0.005635 0.004064 -0.007999 -0.000206 25 H -0.000004 0.000010 -0.001052 0.000746 -0.002558 0.003067 26 H -0.000002 0.000002 0.000253 0.000242 0.004765 -0.000043 19 20 21 22 23 24 1 C 0.000000 -0.000114 -0.000100 -0.003872 -0.043647 0.375335 2 C 0.000015 0.002206 0.004977 -0.055653 0.373862 -0.029382 3 C -0.000157 0.000797 -0.036843 0.369621 -0.045544 -0.003435 4 C -0.000598 0.005343 0.371131 -0.039422 -0.010532 0.000132 5 C -0.000664 -0.023099 -0.054169 0.005554 0.003421 0.000022 6 C 0.006378 -0.002791 -0.006789 -0.000085 -0.000069 0.000000 7 O -0.017049 -0.000138 0.010979 -0.000000 0.000001 -0.000000 8 H 0.039582 0.000160 -0.000448 0.000001 0.000000 0.000000 9 H 0.000324 0.004646 0.000488 0.000003 0.000003 -0.000000 10 H 0.000020 -0.000068 0.000330 0.000001 -0.000009 -0.000000 11 H -0.000101 -0.004338 0.003812 -0.000096 0.007898 0.000007 12 C -0.069800 0.342788 0.002325 -0.000170 -0.007573 -0.000125 13 C 0.540929 -0.031881 0.001041 -0.000040 0.000096 0.000047 14 O -0.063660 0.001188 -0.000014 -0.000008 -0.000137 -0.000149 15 C -0.000121 0.003417 0.000005 0.000554 0.004842 0.005635 16 O -0.000028 -0.000043 0.000000 -0.000038 -0.000101 0.004064 17 C 0.003225 -0.027507 -0.000008 0.003450 -0.045167 -0.007999 18 H -0.000054 -0.005588 0.000014 -0.000145 -0.007826 -0.000206 19 O 8.024564 -0.000780 -0.000080 0.000000 -0.000000 0.000000 20 H -0.000780 0.550525 -0.000138 0.000015 0.000468 0.000000 21 H -0.000080 -0.000138 0.545547 -0.006625 -0.000125 -0.000005 22 H 0.000000 0.000015 -0.006625 0.578817 0.003785 0.001588 23 H -0.000000 0.000468 -0.000125 0.003785 0.614022 0.005264 24 H 0.000000 0.000000 -0.000005 0.001588 0.005264 0.530790 25 H -0.000000 -0.000001 0.000002 0.000043 -0.002930 -0.028057 26 H -0.000000 0.000001 -0.000003 0.002056 -0.004704 -0.029134 25 26 1 C 0.372762 0.364709 2 C -0.029953 -0.028786 3 C 0.004020 -0.003242 4 C -0.000151 0.000015 5 C 0.000000 0.000010 6 C -0.000000 0.000000 7 O 0.000000 0.000000 8 H -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 H 0.000004 -0.000007 12 C 0.000080 -0.000098 13 C -0.000004 -0.000002 14 O 0.000010 0.000002 15 C -0.001052 0.000253 16 O 0.000746 0.000242 17 C -0.002558 0.004765 18 H 0.003067 -0.000043 19 O -0.000000 -0.000000 20 H -0.000001 0.000001 21 H 0.000002 -0.000003 22 H 0.000043 0.002056 23 H -0.002930 -0.004704 24 H -0.028057 -0.029134 25 H 0.559713 -0.029074 26 H -0.029074 0.571888 Mulliken charges: 1 1 C -0.460221 2 C -0.116402 3 C -0.127743 4 C -0.118670 5 C -0.145781 6 C -0.043168 7 O -0.633349 8 H 0.426571 9 H 0.121303 10 H 0.149074 11 H 0.147394 12 C -0.240915 13 C 0.648320 14 O -0.432100 15 C 0.631647 16 O -0.426219 17 C -0.224510 18 H 0.181625 19 O -0.461945 20 H 0.184932 21 H 0.164695 22 H 0.140665 23 H 0.154706 24 H 0.175607 25 H 0.153334 26 H 0.151151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019872 2 C 0.038304 3 C 0.012922 4 C 0.046025 5 C 0.001612 6 C 0.227208 7 O -0.206779 12 C -0.055983 13 C 0.648320 14 O -0.432100 15 C 0.631647 16 O -0.426219 17 C -0.042885 19 O -0.461945 APT charges: 1 1 C 0.072634 2 C 0.190565 3 C -0.053800 4 C -0.056643 5 C 0.087331 6 C 0.538329 7 O -0.659776 8 H 0.369690 9 H -0.088919 10 H -0.046271 11 H -0.061943 12 C -0.056647 13 C 1.116231 14 O -0.885661 15 C 1.107504 16 O -0.687467 17 C -0.081347 18 H -0.008989 19 O -0.750979 20 H -0.011629 21 H 0.049814 22 H 0.009205 23 H -0.067969 24 H 0.010585 25 H -0.014870 26 H -0.018978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049371 2 C 0.122596 3 C -0.044595 4 C -0.006829 5 C 0.025388 6 C 0.403139 7 O -0.290086 12 C -0.068276 13 C 1.116231 14 O -0.885661 15 C 1.107504 16 O -0.687467 17 C -0.090336 19 O -0.750979 Electronic spatial extent (au): = 2508.8714 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1173 Y= -3.0239 Z= 3.2596 Tot= 4.5844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.4469 YY= -85.7587 ZZ= -76.7809 XY= -4.3669 XZ= -2.8346 YZ= 2.7631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4514 YY= 0.2368 ZZ= 9.2146 XY= -4.3669 XZ= -2.8346 YZ= 2.7631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7045 YYY= 1.9904 ZZZ= -2.2955 XYY= -6.2487 XXY= -11.6536 XXZ= 14.8673 XZZ= 0.7551 YZZ= 4.8331 YYZ= 4.7276 XYZ= 4.8807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2115.0011 YYYY= -1003.5703 ZZZZ= -282.9348 XXXY= -56.5412 XXXZ= -29.7874 YYYX= 10.2012 YYYZ= 8.6362 ZZZX= 7.4858 ZZZY= 1.0026 XXYY= -489.5297 XXZZ= -357.3131 YYZZ= -202.2221 XXYZ= -5.6522 YYXZ= 1.5466 ZZXY= 0.1561 N-N= 9.524537306689D+02 E-N=-3.512049250401D+03 KE= 6.829622159968D+02 Exact polarizability: 135.567 -3.352 93.897 -1.291 0.929 85.441 Approx polarizability: 201.488 -5.420 135.755 0.288 -2.745 134.720 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 --- -5.1692 -3.1561 -1.6750 -0.0003 -0.0001 0.0003 Low frequencies --- 30.0307 90.5720 132.6182 Diagonal vibrational polarizability: 41.6752070 15.2118239 19.5134750 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 -- 30.0224 90.5708 132.6182 Red. masses -- 8.0828 3.5346 5.7450 Frc consts -- 0.0043 0.0171 0.0595 IR Inten -- 0.3596 0.6684 3.2149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.23 -0.01 -0.09 0.19 -0.04 -0.11 0.01 2 6 -0.02 0.02 -0.10 -0.04 0.01 0.01 -0.03 0.01 -0.02 3 6 -0.10 0.02 -0.04 0.05 0.14 -0.10 -0.04 0.11 -0.04 4 6 -0.09 -0.01 0.04 0.04 0.14 -0.13 -0.04 0.11 0.00 5 6 -0.02 0.01 0.06 0.04 -0.01 -0.07 0.01 0.05 0.05 6 6 -0.02 0.02 0.14 0.03 -0.12 0.05 0.00 0.08 0.05 7 8 -0.09 -0.05 0.14 -0.11 0.02 0.20 -0.01 -0.25 -0.11 8 1 -0.00 -0.09 0.00 -0.07 0.01 0.24 -0.01 -0.25 -0.36 9 1 0.04 0.07 0.13 0.07 -0.29 0.17 0.02 0.35 -0.11 10 1 -0.02 0.02 0.23 0.11 -0.17 -0.07 -0.02 0.11 0.34 11 1 0.02 0.03 0.07 0.13 -0.05 -0.14 0.01 0.02 0.01 12 6 -0.00 0.02 -0.04 -0.01 0.01 -0.02 0.04 0.03 0.05 13 6 0.06 -0.06 -0.16 0.00 -0.00 -0.05 0.02 0.02 0.06 14 8 0.10 -0.02 -0.01 0.01 -0.01 -0.04 0.03 0.20 0.28 15 6 0.06 0.04 0.16 0.00 -0.01 -0.01 0.03 0.03 0.02 16 8 0.08 0.11 0.36 0.01 -0.03 -0.02 0.02 -0.09 -0.17 17 6 -0.01 -0.02 0.02 -0.01 0.02 0.01 0.03 0.01 0.01 18 1 -0.05 -0.14 0.04 -0.02 0.01 0.02 0.06 -0.01 -0.00 19 8 0.08 -0.14 -0.35 0.01 -0.02 -0.08 -0.00 -0.15 -0.13 20 1 -0.00 0.13 -0.07 -0.05 0.00 -0.03 0.07 0.03 0.07 21 1 -0.13 -0.03 0.09 0.06 0.25 -0.18 -0.07 0.18 0.01 22 1 -0.15 0.02 -0.07 0.10 0.26 -0.12 -0.06 0.17 -0.07 23 1 0.07 -0.03 -0.12 -0.19 -0.00 -0.04 -0.10 0.01 -0.04 24 1 -0.14 0.12 -0.24 0.17 -0.04 0.29 0.05 -0.07 0.07 25 1 0.02 0.08 -0.28 -0.11 -0.22 0.31 -0.04 -0.24 0.05 26 1 -0.03 0.10 -0.28 -0.05 -0.08 0.14 -0.14 -0.11 -0.06 4 5 6 A A A Frequencies -- 150.5362 186.2765 211.6793 Red. masses -- 5.0353 4.2712 6.4213 Frc consts -- 0.0672 0.0873 0.1695 IR Inten -- 1.3185 3.4261 5.3163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.01 -0.03 -0.26 0.09 0.09 -0.02 0.03 2 6 0.03 -0.02 0.02 -0.04 -0.06 -0.05 0.08 -0.02 0.00 3 6 0.03 -0.18 0.06 -0.03 -0.13 -0.03 0.05 0.00 0.01 4 6 0.03 -0.17 0.01 -0.03 -0.12 -0.00 0.04 -0.01 -0.00 5 6 -0.01 -0.05 -0.06 0.03 -0.02 -0.02 -0.01 -0.03 -0.01 6 6 -0.01 -0.12 -0.04 0.04 0.01 0.03 -0.02 0.22 -0.03 7 8 -0.06 0.13 0.12 0.03 -0.04 0.01 0.00 0.33 0.02 8 1 0.03 0.11 0.24 0.01 -0.03 -0.02 0.11 0.29 0.06 9 1 -0.02 -0.36 0.11 0.09 0.08 0.01 0.11 0.23 -0.00 10 1 0.04 -0.16 -0.27 0.02 0.03 0.11 -0.16 0.28 -0.03 11 1 -0.00 0.02 -0.00 0.06 0.03 0.02 -0.16 -0.10 -0.03 12 6 -0.05 -0.01 -0.10 0.04 -0.00 -0.09 0.05 -0.11 0.06 13 6 -0.01 0.07 -0.03 -0.01 0.04 -0.02 -0.03 -0.17 0.03 14 8 0.03 0.22 0.25 -0.02 0.11 0.01 -0.10 -0.04 0.07 15 6 -0.00 0.03 0.01 0.01 0.10 -0.04 -0.03 0.02 -0.00 16 8 0.01 -0.08 -0.09 -0.00 0.25 0.10 -0.08 0.13 -0.08 17 6 -0.04 -0.01 -0.05 0.04 0.01 -0.14 0.07 -0.04 0.01 18 1 -0.10 0.02 -0.03 0.05 0.01 -0.14 0.10 -0.01 -0.00 19 8 0.02 0.06 -0.14 -0.03 0.06 0.06 -0.07 -0.32 -0.10 20 1 -0.06 -0.02 -0.10 0.08 -0.01 -0.07 0.07 -0.12 0.07 21 1 0.05 -0.29 0.01 -0.06 -0.19 0.05 0.07 -0.02 -0.03 22 1 0.05 -0.31 0.12 -0.05 -0.21 -0.00 0.04 0.02 -0.00 23 1 0.10 0.02 0.07 -0.15 0.04 0.02 0.07 -0.03 -0.01 24 1 -0.07 -0.05 -0.14 0.18 -0.15 0.25 0.17 0.17 0.22 25 1 0.04 0.28 -0.08 -0.09 -0.54 0.22 0.05 -0.28 0.14 26 1 0.12 0.04 0.16 -0.18 -0.24 -0.08 0.05 0.04 -0.21 7 8 9 A A A Frequencies -- 231.6198 249.4942 268.9665 Red. masses -- 2.6661 1.3749 2.7940 Frc consts -- 0.0843 0.0504 0.1191 IR Inten -- 3.1008 0.4048 0.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.04 -0.04 -0.06 0.01 0.02 0.15 0.13 2 6 -0.04 0.03 -0.01 -0.03 -0.01 -0.01 -0.04 0.00 -0.09 3 6 -0.04 0.07 -0.01 -0.02 0.03 -0.02 -0.02 0.00 -0.12 4 6 -0.04 -0.01 0.08 -0.02 0.03 -0.01 -0.03 -0.09 -0.04 5 6 0.02 -0.04 0.10 0.02 -0.01 0.02 0.02 -0.07 -0.01 6 6 0.03 -0.12 -0.01 0.03 -0.02 0.01 0.06 0.11 0.12 7 8 0.24 0.06 -0.02 0.10 0.03 -0.00 0.12 -0.01 0.03 8 1 0.22 0.07 0.17 0.10 0.03 0.05 0.13 -0.02 -0.06 9 1 -0.14 -0.29 0.04 0.00 -0.04 0.02 0.24 0.36 0.02 10 1 0.06 -0.16 -0.25 0.02 -0.01 -0.04 -0.12 0.22 0.36 11 1 0.06 -0.01 0.12 0.04 -0.03 0.00 0.06 -0.05 -0.00 12 6 -0.04 0.02 0.03 0.01 -0.00 0.01 -0.03 -0.05 -0.06 13 6 -0.02 0.00 -0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.03 14 8 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.02 15 6 -0.03 0.00 0.02 -0.01 0.01 -0.00 -0.03 -0.04 0.00 16 8 -0.03 -0.03 -0.03 -0.01 0.04 0.01 -0.02 -0.08 0.02 17 6 -0.03 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.04 -0.04 18 1 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.07 -0.09 -0.04 19 8 0.00 0.03 -0.08 -0.02 -0.03 -0.02 -0.00 0.06 -0.00 20 1 -0.03 0.07 0.01 0.01 0.00 0.01 -0.04 -0.05 -0.07 21 1 -0.08 0.00 0.11 -0.03 0.09 -0.01 -0.07 -0.13 0.01 22 1 -0.06 0.14 -0.05 -0.02 0.08 -0.04 -0.04 0.04 -0.14 23 1 -0.05 0.01 -0.04 -0.07 0.01 -0.00 -0.07 -0.04 -0.14 24 1 0.05 0.24 0.20 -0.14 -0.46 -0.35 0.12 0.21 0.21 25 1 -0.03 -0.44 0.06 -0.01 0.46 -0.16 -0.18 0.20 0.27 26 1 -0.20 0.05 -0.42 0.05 -0.19 0.54 0.21 0.18 0.15 10 11 12 A A A Frequencies -- 320.8277 354.8659 387.4748 Red. masses -- 3.1389 3.3861 4.3210 Frc consts -- 0.1904 0.2512 0.3822 IR Inten -- 0.9443 0.4853 0.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.13 0.10 -0.14 -0.04 0.25 -0.06 0.02 2 6 -0.03 0.03 -0.11 0.10 0.13 -0.04 0.15 -0.12 -0.12 3 6 -0.10 0.06 -0.08 0.08 0.21 -0.04 0.01 -0.06 -0.02 4 6 -0.10 -0.08 0.10 0.04 -0.17 0.10 0.03 0.17 0.11 5 6 -0.07 -0.00 0.08 -0.05 -0.10 0.04 -0.02 0.11 0.12 6 6 -0.11 -0.09 -0.07 -0.06 0.04 0.00 -0.05 -0.01 0.01 7 8 -0.07 0.01 -0.05 -0.07 0.02 -0.01 0.00 -0.00 -0.02 8 1 -0.05 0.01 0.03 -0.04 0.01 -0.05 -0.06 0.02 0.04 9 1 -0.28 -0.26 -0.02 0.02 0.13 -0.03 -0.20 -0.10 0.01 10 1 0.00 -0.15 -0.28 -0.16 0.09 0.09 0.06 -0.07 -0.11 11 1 -0.13 0.03 0.13 -0.12 -0.02 0.13 -0.01 0.12 0.13 12 6 0.05 -0.01 0.03 -0.04 -0.05 -0.05 -0.01 0.07 0.03 13 6 0.07 -0.03 0.03 -0.03 -0.01 -0.05 -0.07 0.06 -0.01 14 8 0.06 -0.01 -0.00 -0.01 0.00 -0.01 -0.06 0.03 0.00 15 6 0.08 0.02 -0.03 -0.02 0.03 0.05 -0.09 -0.07 -0.05 16 8 0.07 0.07 -0.05 0.00 -0.07 0.01 -0.06 -0.08 0.11 17 6 0.06 -0.01 -0.05 0.00 0.06 0.04 -0.02 -0.10 -0.13 18 1 0.11 -0.08 -0.07 -0.07 0.06 0.07 0.03 -0.08 -0.15 19 8 0.06 -0.06 0.05 -0.01 0.08 0.01 -0.07 0.05 -0.06 20 1 0.12 0.03 0.04 -0.08 -0.01 -0.08 0.17 0.13 0.06 21 1 -0.17 -0.17 0.18 0.07 -0.34 0.12 -0.00 0.33 0.10 22 1 -0.20 0.08 -0.13 0.06 0.37 -0.11 -0.18 -0.07 -0.11 23 1 -0.09 0.01 -0.14 0.03 0.09 -0.10 0.20 -0.13 -0.11 24 1 0.16 0.06 0.15 0.22 -0.35 -0.17 0.36 -0.07 0.05 25 1 -0.19 0.22 0.25 0.17 -0.14 -0.10 0.09 -0.01 0.12 26 1 0.20 0.09 0.26 -0.14 -0.24 0.13 0.34 -0.07 0.10 13 14 15 A A A Frequencies -- 400.6451 459.0635 533.8263 Red. masses -- 7.4234 4.0660 3.7369 Frc consts -- 0.7021 0.5048 0.6274 IR Inten -- 10.3389 5.8395 3.6579 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 0.00 -0.03 0.00 0.17 -0.04 -0.01 2 6 0.05 -0.15 0.07 -0.02 0.07 -0.14 0.08 0.10 -0.07 3 6 0.01 0.04 0.04 0.01 -0.09 -0.12 -0.11 -0.10 0.05 4 6 -0.00 0.07 -0.01 0.03 -0.09 -0.01 -0.12 0.10 -0.12 5 6 -0.10 -0.13 0.04 0.11 0.10 -0.04 -0.11 0.01 -0.08 6 6 -0.11 -0.02 0.06 0.12 0.03 -0.06 -0.10 -0.04 0.08 7 8 -0.02 -0.05 -0.01 -0.06 -0.01 0.00 0.10 -0.02 0.02 8 1 0.09 -0.07 -0.09 -0.08 0.00 -0.07 0.24 -0.06 0.02 9 1 -0.04 0.12 -0.00 0.10 -0.04 -0.02 -0.09 -0.01 0.07 10 1 -0.24 0.05 0.16 0.21 -0.02 -0.08 -0.14 -0.02 0.08 11 1 -0.10 -0.18 -0.01 0.05 0.08 -0.04 0.04 -0.06 -0.19 12 6 -0.07 -0.12 0.03 0.00 0.09 0.20 -0.07 -0.00 -0.05 13 6 0.00 -0.03 0.01 -0.02 0.08 0.15 0.02 -0.03 -0.04 14 8 0.01 -0.16 0.12 -0.04 -0.12 -0.01 0.02 -0.02 -0.03 15 6 0.01 -0.04 0.02 -0.05 0.01 0.12 0.05 0.10 0.15 16 8 -0.12 0.30 -0.18 -0.08 0.01 -0.05 0.04 0.00 -0.08 17 6 0.03 -0.13 0.05 0.00 0.02 0.12 -0.02 0.07 0.11 18 1 -0.04 -0.11 0.08 0.09 -0.17 0.09 -0.15 -0.06 0.18 19 8 0.21 0.29 -0.15 0.05 0.06 -0.12 -0.01 -0.04 0.05 20 1 -0.03 -0.12 0.04 -0.05 -0.09 0.23 -0.17 0.02 -0.09 21 1 0.07 0.33 -0.15 -0.09 -0.44 0.18 -0.08 -0.03 -0.13 22 1 0.01 0.29 -0.05 -0.04 -0.43 -0.01 -0.15 -0.43 0.16 23 1 0.09 -0.20 0.03 -0.06 0.02 -0.19 0.18 0.12 -0.02 24 1 -0.08 0.04 -0.03 0.17 -0.13 -0.02 0.39 -0.13 -0.00 25 1 0.08 0.09 -0.05 -0.09 -0.03 0.06 0.08 -0.10 0.08 26 1 0.19 0.02 -0.02 -0.06 -0.08 0.12 0.05 -0.10 0.10 16 17 18 A A A Frequencies -- 553.7190 605.5529 623.6156 Red. masses -- 4.0157 1.3385 5.7186 Frc consts -- 0.7254 0.2892 1.3103 IR Inten -- 4.6016 188.6341 8.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 2 6 0.01 0.11 0.01 -0.00 -0.03 0.00 -0.02 -0.17 -0.00 3 6 -0.00 -0.03 0.05 0.03 0.02 -0.02 0.07 -0.07 -0.09 4 6 -0.02 0.01 -0.09 0.03 -0.02 0.01 0.06 -0.10 -0.01 5 6 -0.08 -0.12 -0.04 -0.02 0.03 -0.01 -0.04 -0.09 0.02 6 6 -0.10 -0.03 0.05 -0.03 -0.02 0.00 -0.10 -0.02 0.03 7 8 0.03 0.00 0.01 -0.02 0.02 0.03 0.01 0.03 0.00 8 1 0.29 -0.08 -0.10 0.81 -0.26 -0.47 0.17 -0.03 -0.03 9 1 -0.02 0.05 0.02 -0.01 -0.05 0.04 -0.00 0.09 -0.00 10 1 -0.23 0.03 0.10 -0.02 -0.02 -0.03 -0.24 0.05 0.11 11 1 -0.05 -0.22 -0.14 0.00 0.07 0.03 -0.01 -0.01 0.08 12 6 -0.00 -0.08 0.17 -0.01 0.04 -0.01 -0.08 0.10 0.08 13 6 -0.01 0.06 0.22 0.06 0.04 0.01 -0.15 0.20 0.10 14 8 -0.03 0.02 -0.05 0.01 0.03 -0.03 -0.00 -0.03 -0.07 15 6 -0.05 0.03 -0.19 -0.03 -0.02 0.00 0.23 0.06 0.08 16 8 0.05 -0.06 0.11 -0.05 0.01 -0.00 0.25 0.03 -0.06 17 6 0.03 0.10 -0.14 -0.03 -0.03 0.02 0.01 -0.00 0.05 18 1 0.23 0.26 -0.24 -0.03 -0.03 0.02 -0.05 -0.17 0.09 19 8 0.09 0.02 -0.10 0.02 -0.04 0.03 -0.25 0.00 -0.07 20 1 0.11 -0.33 0.29 -0.03 0.05 -0.02 -0.07 -0.08 0.14 21 1 0.05 -0.03 -0.14 0.03 -0.07 0.02 0.09 0.27 -0.13 22 1 0.05 -0.09 0.10 0.03 0.03 -0.03 0.10 0.38 -0.25 23 1 0.04 0.20 0.09 -0.02 -0.06 -0.03 -0.05 -0.16 -0.01 24 1 0.09 -0.03 0.00 -0.04 0.00 -0.01 -0.15 0.09 0.02 25 1 0.03 -0.06 0.01 0.01 0.01 -0.02 -0.01 0.07 -0.02 26 1 -0.10 -0.02 0.01 0.01 0.00 -0.01 0.19 0.05 -0.09 19 20 21 A A A Frequencies -- 647.9353 651.4017 664.6176 Red. masses -- 3.5958 3.6321 4.1888 Frc consts -- 0.8894 0.9081 1.0901 IR Inten -- 44.7926 10.4239 23.9328 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 -0.05 0.01 0.01 -0.13 0.01 0.00 2 6 0.00 -0.11 0.00 -0.02 0.02 -0.07 -0.05 0.09 -0.11 3 6 0.02 -0.05 -0.05 -0.02 -0.18 -0.01 0.21 -0.09 -0.10 4 6 0.00 -0.09 -0.02 0.03 0.08 0.04 0.24 0.10 0.04 5 6 -0.04 -0.05 -0.01 0.10 -0.16 0.13 -0.05 0.01 0.09 6 6 -0.06 -0.01 0.03 0.05 0.00 -0.07 -0.17 -0.01 0.08 7 8 0.04 -0.01 -0.02 -0.11 0.04 -0.02 0.04 -0.00 -0.01 8 1 -0.52 0.17 0.40 0.28 -0.09 -0.33 -0.16 0.07 0.21 9 1 -0.01 0.10 -0.02 0.09 0.02 -0.07 -0.17 0.09 0.02 10 1 -0.14 0.03 0.12 -0.02 0.04 -0.07 -0.26 0.03 0.14 11 1 -0.01 0.00 0.04 -0.00 -0.22 0.10 -0.00 0.02 0.09 12 6 0.01 0.03 0.07 0.06 -0.08 0.05 -0.11 0.04 0.03 13 6 0.16 0.10 0.04 -0.03 -0.11 -0.10 0.04 -0.08 -0.03 14 8 0.06 0.16 -0.15 -0.05 0.05 -0.04 0.05 -0.04 0.04 15 6 -0.12 0.09 0.05 -0.03 0.17 0.10 0.02 0.00 0.00 16 8 -0.13 -0.01 -0.01 0.02 -0.08 -0.01 0.02 0.03 -0.03 17 6 -0.06 -0.01 0.10 0.03 0.09 0.02 -0.13 -0.01 -0.09 18 1 -0.01 -0.04 0.07 0.08 -0.07 0.01 -0.13 -0.14 -0.08 19 8 0.11 -0.09 0.02 0.03 0.07 0.01 0.05 -0.04 0.05 20 1 -0.09 -0.00 0.05 0.02 0.07 -0.01 -0.03 0.22 0.00 21 1 0.04 0.25 -0.14 -0.05 0.63 -0.03 0.23 -0.09 0.09 22 1 0.05 0.34 -0.19 -0.05 0.12 -0.15 0.16 -0.42 0.01 23 1 0.01 -0.11 -0.01 0.01 0.14 0.05 -0.09 0.08 -0.12 24 1 -0.04 0.03 0.00 0.03 0.01 0.04 -0.02 -0.08 -0.03 25 1 0.03 0.03 -0.02 -0.13 0.01 0.06 -0.11 -0.07 0.01 26 1 0.14 0.00 -0.04 -0.02 0.01 0.03 -0.30 -0.03 0.05 22 23 24 A A A Frequencies -- 730.4450 770.2275 790.8211 Red. masses -- 2.7279 3.1694 3.9410 Frc consts -- 0.8575 1.1078 1.4521 IR Inten -- 9.2029 13.1520 4.1534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.02 -0.07 0.02 0.01 -0.05 -0.01 0.01 2 6 -0.00 -0.07 0.02 0.01 0.06 -0.03 0.01 -0.05 -0.02 3 6 0.04 0.07 -0.05 0.03 -0.06 0.05 0.01 0.13 0.11 4 6 0.03 0.04 -0.06 0.02 -0.09 -0.00 0.04 0.13 0.13 5 6 -0.02 0.01 0.01 -0.04 0.12 -0.05 -0.03 -0.02 -0.03 6 6 -0.13 -0.01 0.05 -0.10 0.01 0.06 0.09 0.01 -0.05 7 8 0.02 -0.00 -0.01 0.04 -0.02 0.01 0.00 -0.01 0.02 8 1 0.01 0.00 0.06 0.05 -0.02 0.05 -0.05 0.01 -0.01 9 1 -0.20 -0.03 0.04 -0.23 -0.08 0.08 0.17 0.00 -0.02 10 1 -0.11 -0.02 0.00 0.04 -0.06 -0.04 0.08 0.01 -0.01 11 1 -0.01 -0.13 -0.10 -0.02 0.23 0.03 -0.08 -0.03 -0.00 12 6 0.15 -0.05 0.04 0.15 0.02 -0.15 -0.03 -0.16 -0.10 13 6 -0.03 -0.01 -0.10 -0.00 0.03 0.07 0.01 0.08 0.14 14 8 -0.06 0.08 -0.04 -0.04 -0.11 0.03 -0.01 0.02 -0.12 15 6 -0.03 0.05 0.05 -0.04 0.04 0.15 0.01 0.17 0.16 16 8 -0.02 -0.05 0.01 -0.07 -0.05 -0.01 0.03 -0.02 -0.05 17 6 0.18 -0.05 0.08 0.11 0.02 -0.11 -0.09 -0.12 -0.14 18 1 0.27 -0.06 0.04 0.04 -0.13 -0.07 -0.34 -0.30 -0.02 19 8 -0.04 0.07 -0.02 0.01 0.00 -0.02 0.02 -0.02 -0.03 20 1 0.19 0.05 0.02 0.31 -0.08 -0.07 0.15 -0.40 0.03 21 1 0.02 -0.52 0.09 0.14 0.36 -0.23 0.08 -0.29 0.20 22 1 0.04 -0.47 0.16 0.12 0.49 -0.12 -0.15 -0.29 0.21 23 1 -0.13 -0.11 -0.04 0.01 0.21 0.10 -0.02 -0.04 -0.01 24 1 -0.23 0.09 0.03 -0.03 0.01 0.02 -0.09 0.04 0.03 25 1 -0.05 0.10 -0.02 -0.10 0.00 0.04 -0.10 0.04 0.03 26 1 0.12 0.05 -0.05 -0.11 0.01 0.03 0.05 0.01 -0.00 25 26 27 A A A Frequencies -- 808.1174 876.5171 914.4629 Red. masses -- 4.4283 2.8661 2.1950 Frc consts -- 1.7039 1.2974 1.0815 IR Inten -- 12.1728 5.9071 1.8928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.00 -0.08 0.03 -0.03 -0.04 -0.05 -0.04 2 6 0.01 0.17 -0.07 0.01 0.03 -0.10 -0.01 -0.08 -0.09 3 6 -0.02 -0.02 0.10 0.03 -0.02 0.11 -0.01 0.05 0.10 4 6 0.00 0.06 0.02 0.04 -0.05 0.04 0.03 0.03 0.08 5 6 0.05 -0.18 0.05 -0.11 0.11 -0.10 -0.03 -0.04 -0.10 6 6 -0.01 -0.05 -0.03 0.05 0.05 -0.02 0.00 -0.10 -0.06 7 8 -0.04 0.03 -0.03 0.05 -0.04 0.06 -0.00 0.02 0.00 8 1 -0.02 0.03 0.06 0.00 -0.03 -0.04 0.08 0.00 0.17 9 1 0.14 0.12 -0.08 0.01 -0.10 0.07 0.37 0.22 -0.13 10 1 -0.22 0.06 0.10 0.20 -0.03 -0.09 -0.28 0.06 0.29 11 1 0.10 -0.22 -0.00 -0.32 0.04 -0.10 0.07 0.03 -0.06 12 6 0.10 -0.02 -0.05 -0.03 -0.07 0.12 -0.03 0.12 0.00 13 6 0.04 0.24 -0.03 -0.02 -0.07 -0.08 0.01 -0.02 -0.02 14 8 0.13 0.03 -0.03 -0.04 0.10 -0.03 -0.00 -0.04 0.04 15 6 0.02 -0.22 0.02 0.03 -0.01 -0.06 -0.02 0.01 0.01 16 8 -0.10 0.05 -0.01 0.05 0.01 0.00 -0.02 -0.02 0.01 17 6 0.06 -0.12 0.06 0.01 -0.12 0.08 0.08 0.09 -0.02 18 1 0.11 -0.18 0.04 0.15 -0.21 0.02 0.23 0.06 -0.09 19 8 -0.14 -0.02 -0.02 -0.00 0.04 0.00 0.01 -0.01 0.02 20 1 0.18 -0.08 -0.01 -0.13 -0.05 0.09 -0.15 0.16 -0.04 21 1 0.03 0.16 -0.03 0.23 0.12 -0.17 0.14 -0.08 0.01 22 1 -0.01 -0.13 0.15 0.03 0.32 -0.02 -0.11 0.00 0.08 23 1 0.20 0.10 -0.07 0.22 -0.10 -0.15 -0.04 0.01 -0.02 24 1 0.30 -0.14 -0.02 0.29 -0.08 0.02 0.03 0.11 0.10 25 1 -0.18 -0.11 0.12 -0.33 -0.04 0.18 -0.36 0.14 0.14 26 1 -0.36 -0.06 0.18 -0.15 -0.04 0.17 0.35 0.02 0.01 28 29 30 A A A Frequencies -- 918.3694 958.5355 971.4457 Red. masses -- 3.7720 3.2879 1.7957 Frc consts -- 1.8744 1.7799 0.9984 IR Inten -- 0.9273 116.6009 21.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 -0.01 -0.04 0.02 0.03 0.04 0.08 2 6 0.02 -0.01 -0.04 0.02 -0.00 -0.02 0.01 0.06 0.05 3 6 0.01 -0.05 -0.09 0.01 -0.05 -0.08 -0.02 -0.02 -0.08 4 6 0.05 0.05 0.13 0.04 0.04 0.08 -0.01 -0.00 0.08 5 6 0.02 0.03 -0.03 -0.12 0.01 -0.04 -0.07 0.03 -0.07 6 6 -0.05 -0.01 0.01 0.04 0.08 -0.04 0.01 -0.07 -0.09 7 8 0.01 -0.00 -0.00 0.05 -0.05 0.07 0.02 -0.01 0.04 8 1 -0.00 0.01 0.07 -0.05 -0.03 -0.14 0.09 -0.02 0.19 9 1 -0.03 0.02 0.00 -0.03 -0.15 0.09 0.34 0.19 -0.14 10 1 -0.03 -0.01 0.04 0.18 -0.00 -0.20 -0.17 0.03 0.25 11 1 0.07 0.19 0.11 -0.43 -0.05 -0.00 -0.19 0.06 -0.01 12 6 0.00 -0.10 -0.23 -0.05 -0.13 0.01 0.01 0.01 0.03 13 6 0.02 0.04 0.15 -0.04 0.04 -0.03 0.02 -0.01 -0.03 14 8 -0.13 0.02 -0.01 0.24 -0.03 0.01 -0.06 0.02 -0.01 15 6 0.01 -0.04 -0.15 -0.07 -0.01 -0.00 0.02 -0.01 0.03 16 8 0.04 0.00 0.04 -0.07 0.00 0.00 0.01 -0.00 -0.00 17 6 0.06 0.07 0.23 0.08 0.14 0.01 0.04 -0.06 -0.02 18 1 -0.10 0.25 0.30 0.20 0.24 -0.06 0.10 -0.12 -0.04 19 8 0.06 -0.01 -0.03 -0.09 -0.00 0.00 0.01 0.01 0.00 20 1 -0.28 -0.28 -0.25 -0.16 -0.24 0.02 0.07 0.04 0.04 21 1 -0.04 0.31 0.15 0.04 0.06 0.08 -0.07 0.24 0.08 22 1 -0.19 -0.25 -0.10 -0.17 -0.05 -0.16 -0.17 -0.13 -0.11 23 1 0.04 -0.15 -0.16 -0.24 0.15 0.04 -0.14 0.07 0.02 24 1 0.04 -0.01 0.02 -0.28 0.11 0.05 -0.21 -0.06 -0.09 25 1 -0.15 0.01 0.06 0.06 0.11 -0.07 0.45 -0.09 -0.20 26 1 -0.01 -0.00 0.04 0.21 0.05 -0.13 -0.29 0.02 -0.09 31 32 33 A A A Frequencies -- 986.2176 1027.1464 1048.5590 Red. masses -- 1.3073 3.0534 1.9979 Frc consts -- 0.7491 1.8980 1.2943 IR Inten -- 0.6441 50.3084 48.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.08 0.08 -0.01 2 6 -0.01 -0.00 -0.01 0.03 -0.01 0.02 0.11 -0.09 0.07 3 6 0.02 0.11 -0.01 -0.02 0.02 0.01 -0.00 0.01 -0.07 4 6 -0.01 -0.11 0.00 -0.01 -0.04 0.09 -0.03 0.00 -0.05 5 6 -0.01 -0.01 0.01 0.17 0.13 -0.11 -0.06 -0.01 0.04 6 6 0.01 0.02 0.01 -0.09 -0.10 0.10 0.03 -0.02 -0.06 7 8 -0.00 -0.00 0.00 -0.03 0.06 -0.09 0.01 -0.01 0.03 8 1 -0.01 -0.00 -0.04 0.17 0.01 0.12 0.02 -0.01 0.01 9 1 -0.04 -0.04 0.02 -0.02 0.11 -0.01 0.12 0.06 -0.07 10 1 0.05 -0.00 -0.06 -0.13 -0.06 0.24 -0.05 0.03 0.05 11 1 -0.04 0.03 0.05 0.54 0.13 -0.21 -0.16 0.06 0.13 12 6 -0.01 0.01 0.01 -0.01 -0.09 0.06 0.01 0.05 -0.02 13 6 -0.00 -0.00 -0.00 -0.08 -0.07 -0.03 -0.04 -0.02 0.04 14 8 0.01 -0.00 0.00 0.15 0.01 -0.00 0.07 -0.03 0.01 15 6 -0.00 0.01 0.00 -0.05 0.08 -0.03 -0.06 0.10 -0.02 16 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.00 17 6 -0.00 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.01 -0.01 18 1 0.01 -0.01 -0.02 -0.01 0.03 -0.02 -0.06 0.23 0.03 19 8 -0.00 -0.00 0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.00 20 1 0.00 0.03 0.01 -0.18 -0.39 0.11 0.11 0.20 -0.04 21 1 0.07 0.63 -0.27 -0.12 0.20 0.13 -0.09 -0.06 0.02 22 1 0.03 -0.62 0.28 -0.13 0.04 -0.05 -0.01 -0.09 -0.05 23 1 -0.03 -0.03 -0.03 0.10 -0.09 -0.03 0.50 -0.29 -0.01 24 1 0.02 0.02 0.02 0.03 -0.04 -0.02 0.26 -0.14 -0.05 25 1 -0.05 0.02 0.02 0.03 -0.05 -0.00 -0.16 -0.16 0.11 26 1 0.07 0.00 0.00 -0.15 -0.02 0.04 -0.41 -0.06 0.22 34 35 36 A A A Frequencies -- 1061.2186 1091.0823 1103.6026 Red. masses -- 2.3541 2.9015 1.8762 Frc consts -- 1.5620 2.0351 1.3463 IR Inten -- 6.0033 74.6722 39.7379 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.05 -0.08 0.03 0.02 -0.02 -0.03 -0.07 2 6 -0.08 -0.01 0.01 0.13 -0.10 0.01 0.00 0.03 0.07 3 6 0.01 -0.01 -0.01 -0.02 0.03 -0.05 0.01 -0.01 -0.06 4 6 0.02 -0.00 0.02 -0.00 -0.01 0.08 -0.02 -0.01 -0.05 5 6 -0.02 0.03 -0.03 0.04 -0.04 -0.10 0.04 0.09 0.06 6 6 -0.04 -0.03 -0.07 -0.04 0.06 0.04 -0.03 -0.03 -0.07 7 8 0.02 -0.02 0.04 0.01 -0.02 -0.00 0.00 -0.01 0.03 8 1 0.09 -0.03 0.13 -0.08 0.01 -0.06 0.11 -0.03 0.21 9 1 0.10 0.11 -0.11 -0.13 -0.14 0.13 0.01 0.19 -0.19 10 1 -0.09 0.01 0.12 0.05 -0.00 -0.17 -0.01 -0.02 0.19 11 1 -0.20 -0.06 -0.06 0.04 -0.29 -0.32 -0.12 0.16 0.17 12 6 0.22 -0.03 0.03 0.03 0.00 0.08 -0.09 -0.10 0.02 13 6 -0.04 -0.03 -0.02 0.10 0.05 -0.10 0.04 0.03 -0.04 14 8 0.03 -0.01 0.02 -0.10 0.00 0.01 -0.03 0.02 -0.02 15 6 -0.00 -0.01 -0.04 0.08 -0.12 0.11 0.04 -0.06 0.07 16 8 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 17 6 -0.18 0.07 0.05 -0.08 0.14 -0.08 0.03 0.01 -0.05 18 1 -0.50 0.15 0.19 -0.07 0.35 -0.09 0.04 0.18 -0.05 19 8 -0.03 0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 20 1 0.58 -0.01 0.13 0.02 -0.21 0.14 -0.04 -0.23 0.08 21 1 0.02 0.02 0.01 0.01 0.02 0.06 -0.30 0.06 0.18 22 1 0.04 -0.00 0.01 -0.36 -0.10 -0.16 0.36 0.02 0.09 23 1 -0.08 -0.05 -0.04 0.30 0.00 0.14 0.13 0.16 0.22 24 1 0.16 0.02 0.02 0.00 -0.06 -0.02 0.17 0.08 0.08 25 1 -0.11 0.02 0.05 -0.09 -0.07 0.05 -0.31 0.07 0.13 26 1 0.18 -0.02 0.02 -0.20 -0.01 0.07 0.26 -0.01 0.07 37 38 39 A A A Frequencies -- 1126.0243 1147.5973 1175.4284 Red. masses -- 2.6826 3.3114 1.6604 Frc consts -- 2.0040 2.5695 1.3516 IR Inten -- 48.5294 43.0392 50.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.05 -0.09 -0.07 0.09 0.02 0.05 0.05 2 6 0.19 0.06 -0.05 0.19 0.05 -0.09 -0.02 -0.09 -0.09 3 6 0.01 -0.02 -0.01 -0.03 0.01 0.06 -0.01 0.01 0.06 4 6 -0.03 -0.02 -0.06 -0.05 -0.03 -0.06 -0.01 -0.00 -0.06 5 6 -0.10 0.06 0.06 0.15 -0.00 0.03 0.01 0.05 0.09 6 6 0.13 -0.10 0.11 -0.13 0.08 -0.19 0.01 -0.03 -0.03 7 8 -0.05 0.06 -0.12 0.05 -0.06 0.15 -0.02 0.01 -0.00 8 1 0.10 0.02 0.10 -0.03 -0.05 0.00 0.16 -0.03 0.24 9 1 0.18 0.00 0.06 -0.26 0.20 -0.29 -0.12 0.18 -0.20 10 1 0.13 -0.08 0.23 -0.16 0.09 -0.12 0.15 -0.07 0.21 11 1 -0.08 0.03 0.03 0.24 0.01 -0.00 -0.06 0.17 0.23 12 6 -0.02 -0.03 0.02 -0.02 0.04 0.01 0.01 -0.07 -0.00 13 6 -0.00 -0.00 -0.00 -0.03 -0.03 0.02 0.02 0.02 -0.03 14 8 -0.00 0.02 -0.01 0.02 0.01 -0.00 -0.01 -0.01 0.01 15 6 0.01 -0.04 -0.02 -0.01 0.00 -0.04 0.01 -0.02 0.02 16 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.01 0.00 0.03 -0.02 -0.04 0.01 -0.03 0.09 0.00 18 1 -0.33 0.13 0.17 -0.25 -0.11 0.12 0.17 0.11 -0.09 19 8 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 20 1 0.37 0.10 0.10 -0.05 0.04 0.01 -0.13 -0.25 0.01 21 1 0.08 -0.01 -0.16 -0.02 0.02 -0.10 0.34 -0.16 -0.33 22 1 -0.11 -0.01 -0.08 -0.13 0.03 0.00 -0.07 -0.00 0.05 23 1 0.07 0.10 -0.05 0.10 0.04 -0.12 -0.12 -0.16 -0.18 24 1 -0.43 0.15 0.12 -0.51 0.12 0.08 -0.03 -0.12 -0.11 25 1 -0.10 0.18 -0.03 0.04 0.15 -0.08 0.23 -0.11 -0.07 26 1 0.21 0.04 -0.14 0.09 0.05 -0.17 -0.26 0.01 -0.02 40 41 42 A A A Frequencies -- 1223.6087 1231.5559 1245.4237 Red. masses -- 1.3308 1.4305 1.2399 Frc consts -- 1.1739 1.2784 1.1331 IR Inten -- 0.5000 61.1093 5.2763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.00 -0.01 0.00 0.01 0.01 0.00 2 6 0.04 -0.04 -0.09 -0.00 0.02 0.00 -0.03 0.02 -0.02 3 6 0.04 0.00 0.04 0.01 -0.00 0.00 -0.01 -0.03 0.03 4 6 -0.04 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.02 5 6 -0.02 -0.02 -0.03 0.02 0.04 0.01 0.00 0.02 0.01 6 6 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 7 8 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 8 1 -0.03 0.01 -0.04 0.14 -0.03 0.21 -0.09 0.02 -0.13 9 1 0.12 -0.09 0.11 -0.19 0.12 -0.15 0.07 -0.03 0.03 10 1 -0.06 0.01 -0.04 0.22 -0.08 0.14 -0.14 0.06 -0.10 11 1 -0.16 0.06 0.08 -0.08 -0.47 -0.42 0.18 -0.07 -0.13 12 6 0.04 0.00 0.01 -0.01 -0.07 -0.00 -0.09 -0.00 -0.01 13 6 0.02 0.02 -0.02 0.05 0.10 -0.00 0.01 -0.00 -0.01 14 8 -0.01 -0.02 0.02 -0.02 -0.06 0.03 -0.01 0.01 -0.01 15 6 -0.00 0.01 -0.01 -0.03 0.07 -0.03 0.01 -0.00 0.04 16 8 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.00 17 6 -0.04 0.03 0.01 -0.03 -0.03 0.01 0.07 -0.03 -0.01 18 1 0.08 -0.02 -0.05 0.16 0.11 -0.09 -0.11 0.59 0.04 19 8 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.01 0.01 20 1 -0.09 -0.08 -0.01 -0.07 0.48 -0.20 0.36 -0.01 0.13 21 1 -0.47 0.13 0.34 -0.06 0.06 0.06 0.03 0.04 -0.01 22 1 0.58 0.06 0.27 0.04 0.04 0.01 0.12 0.06 0.05 23 1 0.02 -0.12 -0.17 0.01 -0.09 -0.08 -0.22 -0.35 -0.39 24 1 -0.16 -0.03 -0.03 -0.02 0.01 0.01 0.02 -0.02 -0.02 25 1 0.13 -0.01 -0.06 -0.00 0.02 -0.01 0.04 -0.01 -0.02 26 1 -0.10 0.02 -0.06 0.04 0.00 -0.01 -0.03 0.00 -0.00 43 44 45 A A A Frequencies -- 1249.1187 1285.0081 1291.1166 Red. masses -- 2.2711 1.5297 1.6652 Frc consts -- 2.0879 1.4882 1.6354 IR Inten -- 95.0708 43.8971 34.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.00 0.01 0.01 -0.00 -0.02 0.00 2 6 0.01 0.10 0.05 -0.00 -0.04 -0.01 0.02 0.02 0.00 3 6 -0.02 -0.02 -0.02 -0.00 0.02 -0.00 -0.01 0.00 0.01 4 6 0.01 0.02 -0.02 -0.00 -0.02 -0.02 0.01 -0.00 -0.02 5 6 0.00 -0.04 -0.00 0.02 0.07 0.04 0.05 0.04 -0.01 6 6 -0.01 -0.00 0.01 -0.01 -0.03 -0.02 -0.03 -0.02 0.01 7 8 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 -0.00 -0.01 8 1 -0.07 0.01 -0.08 -0.18 0.04 -0.27 -0.08 0.02 -0.11 9 1 0.11 -0.09 0.10 0.28 -0.08 0.11 0.26 -0.10 0.15 10 1 -0.14 0.05 -0.09 -0.38 0.13 -0.17 -0.20 0.05 -0.05 11 1 -0.05 0.34 0.36 0.21 0.06 -0.04 -0.14 0.12 0.13 12 6 0.08 0.02 0.03 -0.07 -0.10 -0.02 0.06 -0.07 -0.00 13 6 0.09 0.09 -0.11 0.04 0.06 -0.04 -0.06 -0.05 0.10 14 8 -0.04 -0.09 0.06 -0.01 -0.03 0.02 0.02 0.04 -0.04 15 6 -0.04 0.13 -0.04 -0.02 0.03 -0.04 0.04 -0.07 0.09 16 8 0.04 -0.01 0.00 0.01 -0.00 0.00 0.00 0.02 -0.02 17 6 -0.08 -0.12 0.01 -0.04 0.06 0.06 -0.09 -0.01 -0.01 18 1 0.20 0.35 -0.14 0.28 -0.33 -0.07 0.36 0.35 -0.24 19 8 -0.02 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.02 20 1 -0.24 -0.36 0.06 0.47 0.12 0.07 -0.22 0.51 -0.27 21 1 0.14 -0.05 -0.12 0.06 -0.03 -0.07 0.03 -0.02 -0.04 22 1 -0.20 -0.03 -0.10 -0.03 0.00 -0.01 -0.11 -0.00 -0.03 23 1 0.07 -0.15 -0.15 0.11 0.14 0.18 0.02 -0.04 -0.05 24 1 -0.05 0.09 0.08 0.00 -0.03 -0.02 -0.05 0.03 0.02 25 1 -0.09 0.10 0.00 0.04 -0.03 -0.01 -0.02 0.03 -0.00 26 1 0.18 -0.00 -0.03 -0.03 0.00 -0.00 0.04 -0.00 -0.01 46 47 48 A A A Frequencies -- 1305.6504 1319.6081 1354.2358 Red. masses -- 1.3853 1.4612 1.3243 Frc consts -- 1.3914 1.4992 1.4309 IR Inten -- 16.4840 7.6695 4.4049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 -0.01 0.02 0.00 -0.04 0.05 2 6 -0.00 0.03 0.01 -0.02 -0.01 -0.03 -0.10 0.04 -0.01 3 6 0.02 -0.00 -0.02 -0.00 -0.00 -0.05 -0.04 0.01 -0.02 4 6 -0.00 0.01 0.02 -0.03 0.00 0.05 0.01 0.00 0.02 5 6 -0.08 -0.05 -0.02 -0.11 0.05 0.07 0.06 0.02 0.01 6 6 0.03 0.02 -0.01 0.05 -0.03 -0.03 -0.03 0.00 0.01 7 8 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 -0.00 -0.01 8 1 0.06 -0.02 0.08 -0.13 0.03 -0.20 0.04 -0.01 0.05 9 1 -0.26 0.11 -0.17 0.01 0.04 -0.09 0.15 -0.07 0.12 10 1 0.24 -0.06 0.06 -0.19 0.08 -0.06 0.01 -0.02 0.03 11 1 0.36 0.08 -0.04 0.47 -0.14 -0.27 -0.35 -0.20 -0.07 12 6 -0.01 0.04 -0.05 0.08 -0.00 0.01 -0.03 0.03 -0.03 13 6 -0.03 -0.05 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 8 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 15 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 16 8 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 17 6 -0.08 -0.00 0.05 -0.00 -0.02 -0.01 0.02 0.02 -0.01 18 1 0.58 0.03 -0.26 -0.11 0.18 0.03 0.01 -0.08 0.00 19 8 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 20 1 0.36 -0.15 0.11 -0.41 -0.13 -0.09 0.05 -0.15 0.05 21 1 -0.08 0.03 0.09 0.20 -0.05 -0.14 0.18 -0.05 -0.11 22 1 0.02 -0.01 -0.01 0.34 0.01 0.10 0.10 0.01 0.04 23 1 0.21 -0.09 -0.02 0.21 0.15 0.17 0.72 -0.24 -0.04 24 1 -0.05 0.04 0.04 -0.05 -0.00 -0.00 -0.12 0.01 0.04 25 1 0.00 0.04 -0.02 0.05 0.01 -0.02 0.14 0.08 -0.09 26 1 0.08 -0.00 -0.02 0.01 0.01 -0.04 0.12 0.03 -0.13 49 50 51 A A A Frequencies -- 1367.1172 1380.5203 1410.9499 Red. masses -- 1.4459 1.5034 1.4940 Frc consts -- 1.5922 1.6881 1.7524 IR Inten -- 1.9746 14.3726 0.9062 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.00 -0.02 0.02 -0.03 0.01 -0.02 2 6 -0.05 -0.05 -0.10 -0.05 0.03 0.03 0.09 0.01 0.05 3 6 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 -0.06 -0.03 -0.07 4 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.06 0.03 0.08 5 6 0.03 -0.05 -0.06 -0.05 -0.04 -0.06 0.02 -0.02 -0.00 6 6 -0.03 0.04 0.00 0.01 0.03 -0.01 -0.07 0.05 -0.03 7 8 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 8 1 0.08 -0.02 0.14 0.01 -0.00 0.04 0.11 -0.03 0.19 9 1 0.00 -0.02 0.05 -0.08 0.03 -0.04 0.40 -0.12 0.23 10 1 0.20 -0.06 0.02 0.11 -0.02 -0.03 0.30 -0.10 0.04 11 1 0.04 0.22 0.18 0.43 0.41 0.22 0.15 0.01 -0.01 12 6 -0.03 -0.01 0.02 0.01 -0.10 0.08 -0.01 0.00 0.00 13 6 0.01 0.01 -0.00 0.03 0.03 -0.01 0.00 -0.00 0.00 14 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 15 6 -0.01 0.03 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.01 16 8 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.08 0.04 0.04 0.07 -0.05 -0.02 0.01 -0.00 18 1 -0.10 0.47 0.07 -0.24 -0.20 0.09 0.08 -0.16 -0.04 19 8 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.20 0.21 0.02 -0.04 0.41 -0.10 0.04 0.04 0.00 21 1 0.07 -0.04 -0.02 -0.01 0.00 0.03 0.35 -0.10 -0.25 22 1 0.12 -0.01 0.07 -0.01 -0.00 -0.01 0.44 0.02 0.14 23 1 0.18 0.47 0.42 0.30 -0.32 -0.19 -0.27 -0.04 -0.09 24 1 -0.06 -0.07 -0.06 -0.01 0.00 0.03 0.09 0.04 0.04 25 1 0.08 -0.02 -0.01 0.06 0.04 -0.04 -0.02 -0.04 -0.01 26 1 -0.08 0.02 -0.08 0.08 0.01 -0.05 0.04 -0.01 0.10 52 53 54 A A A Frequencies -- 1441.3301 1451.0517 1470.6212 Red. masses -- 1.4301 1.2483 1.1857 Frc consts -- 1.7505 1.5486 1.5109 IR Inten -- 3.3072 2.2425 78.8455 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.00 -0.12 0.02 0.03 -0.00 -0.00 -0.00 2 6 -0.04 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.06 0.01 0.05 0.02 0.01 0.03 -0.00 -0.00 -0.00 4 6 0.03 -0.03 -0.06 0.01 -0.01 -0.03 -0.00 -0.00 0.00 5 6 -0.06 0.02 0.08 -0.02 0.01 0.03 -0.01 0.01 0.00 6 6 -0.07 0.06 -0.06 -0.02 0.02 -0.02 0.07 0.06 0.01 7 8 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.04 -0.05 -0.03 8 1 0.11 -0.03 0.21 0.03 -0.01 0.05 0.35 -0.13 0.62 9 1 0.52 -0.18 0.28 0.14 -0.05 0.08 -0.11 -0.13 0.08 10 1 0.26 -0.07 0.05 0.06 -0.02 0.02 -0.47 0.28 -0.36 11 1 0.30 -0.09 -0.12 0.08 -0.03 -0.04 0.04 0.00 -0.02 12 6 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 13 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 18 1 -0.03 0.04 0.01 -0.02 0.05 0.00 0.02 -0.01 -0.01 19 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.09 -0.12 0.01 -0.04 -0.04 0.00 0.00 -0.01 -0.00 21 1 -0.24 0.07 0.14 -0.12 0.03 0.07 0.02 -0.00 -0.01 22 1 -0.29 -0.01 -0.11 -0.14 -0.00 -0.04 0.02 0.00 0.00 23 1 0.07 -0.01 0.01 -0.02 0.04 0.02 -0.01 -0.00 -0.00 24 1 -0.19 0.05 -0.04 0.49 -0.22 0.04 -0.00 0.01 0.00 25 1 -0.16 0.07 0.12 0.42 -0.16 -0.31 -0.00 -0.00 -0.00 26 1 -0.19 -0.04 -0.03 0.51 0.16 -0.05 0.00 -0.00 0.01 55 56 57 A A A Frequencies -- 1522.8736 1529.4184 1530.7273 Red. masses -- 1.0423 1.0812 1.0528 Frc consts -- 1.4241 1.4900 1.4534 IR Inten -- 5.8566 1.5750 5.1869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.05 2 6 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 5 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.03 0.03 -0.07 -0.01 -0.00 0.01 7 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.00 -0.00 0.01 9 1 0.00 0.01 -0.00 -0.30 -0.57 0.22 0.05 0.08 -0.03 10 1 0.00 -0.00 -0.01 -0.17 0.15 0.68 0.03 -0.02 -0.10 11 1 0.00 -0.00 -0.00 0.04 0.01 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 0.01 19 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.03 0.01 0.02 22 1 0.00 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 -0.00 23 1 -0.06 0.02 0.02 0.00 0.00 0.00 0.06 0.02 0.02 24 1 0.42 0.15 0.30 -0.01 0.08 0.05 -0.09 0.51 0.35 25 1 0.06 0.65 -0.24 0.04 -0.01 -0.03 0.30 -0.14 -0.21 26 1 -0.39 -0.04 -0.24 -0.01 -0.03 0.09 -0.05 -0.20 0.62 58 59 60 A A A Frequencies -- 1704.9586 1847.6604 1928.8136 Red. masses -- 7.0488 12.6289 12.7247 Frc consts -- 12.0723 25.4016 27.8920 IR Inten -- 0.9252 505.9699 113.1895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.08 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 3 6 0.52 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.50 0.08 0.12 -0.01 0.00 0.00 0.01 -0.00 -0.00 5 6 0.08 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.00 -0.00 6 6 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 7 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 -0.00 -0.11 0.08 -0.10 0.04 -0.03 0.03 9 1 0.01 -0.03 0.01 -0.03 0.01 -0.02 0.01 -0.01 0.01 10 1 -0.04 0.01 0.03 -0.03 -0.00 -0.00 0.02 -0.00 0.01 11 1 -0.10 0.00 0.05 -0.06 -0.05 -0.02 0.04 0.04 0.02 12 6 -0.02 -0.01 0.00 -0.05 0.03 -0.03 0.01 -0.03 0.02 13 6 -0.01 0.00 0.00 0.57 -0.34 0.23 -0.38 0.18 -0.12 14 8 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.02 15 6 0.01 0.00 0.00 0.36 0.17 -0.11 0.66 0.22 -0.16 16 8 -0.00 -0.00 0.00 -0.27 -0.09 0.06 -0.42 -0.13 0.09 17 6 0.02 -0.01 -0.00 -0.04 -0.01 0.01 -0.04 -0.03 0.03 18 1 -0.02 0.07 0.01 0.03 0.01 -0.02 0.08 0.05 -0.02 19 8 0.00 -0.00 0.00 -0.39 0.20 -0.13 0.22 -0.11 0.07 20 1 0.04 0.07 -0.00 0.04 -0.03 0.02 -0.02 0.04 -0.01 21 1 0.08 -0.15 -0.42 0.02 -0.01 -0.01 -0.01 0.00 0.01 22 1 -0.22 -0.12 -0.38 0.01 0.00 0.00 0.01 0.00 0.01 23 1 0.09 -0.04 0.01 -0.02 0.02 0.01 -0.03 0.06 0.05 24 1 0.03 -0.00 0.00 -0.01 0.05 0.03 -0.01 0.05 0.03 25 1 -0.02 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 -0.00 26 1 0.04 0.00 -0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.03 61 62 63 A A A Frequencies -- 2975.2224 2988.2636 2990.7239 Red. masses -- 1.0800 1.0760 1.0810 Frc consts -- 5.6328 5.6612 5.6970 IR Inten -- 18.6588 85.7492 11.3164 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 0.01 -0.01 0.01 0.03 -0.03 0.01 0.04 -0.05 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 -0.02 0.05 -0.05 -0.00 0.01 -0.01 0.01 -0.02 0.02 6 6 -0.01 0.01 0.02 0.02 -0.02 -0.05 -0.01 0.02 0.03 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 9 1 0.08 -0.16 -0.25 -0.20 0.41 0.64 0.13 -0.26 -0.40 10 1 0.04 0.11 -0.00 -0.05 -0.14 -0.00 0.03 0.07 0.00 11 1 0.19 -0.61 0.66 0.03 -0.09 0.10 -0.08 0.23 -0.25 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.00 -0.04 19 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.01 -0.01 -0.04 0.01 -0.01 -0.03 -0.02 0.01 0.04 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 23 1 -0.04 -0.14 0.16 -0.11 -0.37 0.42 -0.15 -0.51 0.57 24 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.02 25 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 26 1 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.03 0.01 64 65 66 A A A Frequencies -- 3050.7070 3061.5026 3082.3617 Red. masses -- 1.0839 1.0373 1.0849 Frc consts -- 5.9436 5.7281 6.0730 IR Inten -- 11.7240 22.5988 10.5292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.05 -0.02 -0.01 -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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 10 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 11 1 0.01 -0.04 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.02 -0.02 -0.07 0.00 -0.00 -0.00 0.01 -0.00 -0.02 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.02 -0.00 0.00 -0.00 -0.04 -0.00 -0.07 18 1 -0.08 -0.01 -0.19 0.02 0.00 0.04 0.41 0.05 0.88 19 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.26 0.28 0.89 -0.01 0.01 0.02 -0.06 0.06 0.19 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 23 1 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.04 0.04 24 1 0.00 0.00 -0.00 -0.11 -0.27 0.34 0.01 0.02 -0.03 25 1 0.00 0.00 0.01 -0.32 -0.14 -0.45 0.01 0.00 0.01 26 1 0.00 -0.01 -0.00 -0.12 0.65 0.18 0.01 -0.04 -0.01 67 68 69 A A A Frequencies -- 3088.3159 3125.2941 3147.3238 Red. masses -- 1.0927 1.1025 1.1015 Frc consts -- 6.1403 6.3445 6.4289 IR Inten -- 40.9846 21.4784 14.6101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.07 -0.05 -0.00 0.05 -0.07 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 6 -0.03 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.05 0.08 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.40 0.89 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.02 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 19 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 23 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 24 1 -0.00 -0.00 0.00 0.03 0.06 -0.11 -0.23 -0.53 0.66 25 1 -0.00 -0.00 -0.00 0.41 0.15 0.57 0.22 0.10 0.29 26 1 -0.00 0.00 0.00 -0.13 0.64 0.17 0.04 -0.23 -0.08 70 71 72 A A A Frequencies -- 3179.7728 3216.4227 3674.9405 Red. masses -- 1.0884 1.0957 1.0654 Frc consts -- 6.4841 6.6787 8.4770 IR Inten -- 8.6685 6.4982 152.4759 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 0.03 -0.03 -0.07 0.02 -0.01 -0.02 0.00 -0.00 0.00 4 6 0.01 0.00 0.02 -0.06 -0.02 -0.06 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.06 0.00 8 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.28 0.96 -0.05 9 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 10 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.18 -0.05 -0.20 0.63 0.18 0.70 0.00 -0.00 -0.00 22 1 -0.38 0.32 0.82 -0.11 0.09 0.23 -0.00 0.00 0.00 23 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.01 0.02 0.00 -0.00 0.00 0.00 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 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 -- 1574.472546 2900.849723 3934.303764 X 0.999491 -0.031133 -0.006941 Y 0.031181 0.999490 0.006948 Z 0.006721 -0.007160 0.999952 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05501 0.02986 0.02202 Rotational constants (GHZ): 1.14625 0.62214 0.45872 Zero-point vibrational energy 555865.0 (Joules/Mol) 132.85492 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.20 130.31 190.81 216.59 268.01 (Kelvin) 304.56 333.25 358.97 386.98 461.60 510.57 557.49 576.44 660.49 768.06 796.68 871.26 897.24 932.23 937.22 956.24 1050.95 1108.19 1137.82 1162.70 1261.11 1315.71 1321.33 1379.12 1397.69 1418.95 1477.83 1508.64 1526.86 1569.82 1587.84 1620.10 1651.14 1691.18 1760.50 1771.93 1791.89 1797.20 1848.84 1857.63 1878.54 1898.62 1948.44 1966.98 1986.26 2030.04 2073.75 2087.74 2115.90 2191.08 2200.49 2202.38 2453.06 2658.37 2775.13 4280.68 4299.44 4302.98 4389.29 4404.82 4434.83 4443.40 4496.60 4528.30 4574.98 4627.71 5287.42 Zero-point correction= 0.211718 (Hartree/Particle) Thermal correction to Energy= 0.223813 Thermal correction to Enthalpy= 0.224757 Thermal correction to Gibbs Free Energy= 0.173271 Sum of electronic and zero-point Energies= -688.964116 Sum of electronic and thermal Energies= -688.952021 Sum of electronic and thermal Enthalpies= -688.951077 Sum of electronic and thermal Free Energies= -689.002563 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.445 47.349 108.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.264 Vibrational 138.667 41.388 35.372 Vibration 1 0.594 1.984 5.828 Vibration 2 0.602 1.956 3.648 Vibration 3 0.613 1.921 2.908 Vibration 4 0.618 1.902 2.665 Vibration 5 0.632 1.859 2.265 Vibration 6 0.643 1.823 2.029 Vibration 7 0.653 1.793 1.866 Vibration 8 0.662 1.764 1.734 Vibration 9 0.673 1.730 1.603 Vibration 10 0.706 1.634 1.306 Vibration 11 0.731 1.565 1.145 Vibration 12 0.756 1.497 1.010 Vibration 13 0.766 1.469 0.960 Vibration 14 0.817 1.341 0.769 Vibration 15 0.889 1.175 0.579 Vibration 16 0.909 1.132 0.537 Vibration 17 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.199867D-79 -79.699260 -183.514327 Total V=0 0.483143D+18 17.684076 40.719090 Vib (Bot) 0.122053D-93 -93.913452 -216.243714 Vib (Bot) 1 0.689631D+01 0.838616 1.930986 Vib (Bot) 2 0.226988D+01 0.356002 0.819725 Vib (Bot) 3 0.153622D+01 0.186452 0.429322 Vib (Bot) 4 0.134677D+01 0.129293 0.297708 Vib (Bot) 5 0.107587D+01 0.031758 0.073127 Vib (Bot) 6 0.937654D+00 -0.027958 -0.064375 Vib (Bot) 7 0.849747D+00 -0.070711 -0.162817 Vib (Bot) 8 0.782456D+00 -0.106540 -0.245318 Vib (Bot) 9 0.718911D+00 -0.143325 -0.330018 Vib (Bot) 10 0.585639D+00 -0.232370 -0.535052 Vib (Bot) 11 0.518263D+00 -0.285450 -0.657272 Vib (Bot) 12 0.464171D+00 -0.333322 -0.767502 Vib (Bot) 13 0.444663D+00 -0.351969 -0.810439 Vib (Bot) 14 0.370797D+00 -0.430864 -0.992100 Vib (Bot) 15 0.298520D+00 -0.525026 -1.208917 Vib (Bot) 16 0.282402D+00 -0.549132 -1.264423 Vib (Bot) 17 0.245174D+00 -0.610525 -1.405786 Vib (V=0) 0.295042D+04 3.469884 7.989703 Vib (V=0) 1 0.741441D+01 0.870076 2.003425 Vib (V=0) 2 0.282429D+01 0.450910 1.038258 Vib (V=0) 3 0.211554D+01 0.325421 0.749308 Vib (V=0) 4 0.193659D+01 0.287037 0.660928 Vib (V=0) 5 0.168638D+01 0.226955 0.522582 Vib (V=0) 6 0.156264D+01 0.193858 0.446374 Vib (V=0) 7 0.148594D+01 0.172000 0.396045 Vib (V=0) 8 0.142857D+01 0.154901 0.356672 Vib (V=0) 9 0.137569D+01 0.138521 0.318955 Vib (V=0) 10 0.127005D+01 0.103820 0.239054 Vib (V=0) 11 0.122014D+01 0.086408 0.198963 Vib (V=0) 12 0.118224D+01 0.072707 0.167413 Vib (V=0) 13 0.116912D+01 0.067860 0.156253 Vib (V=0) 14 0.112249D+01 0.050181 0.115547 Vib (V=0) 15 0.108234D+01 0.034362 0.079121 Vib (V=0) 16 0.107424D+01 0.031101 0.071613 Vib (V=0) 17 0.105688D+01 0.024024 0.055317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.151743D+07 6.181110 14.232531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004725 0.000003800 -0.000001142 2 6 -0.000002800 -0.000001290 0.000000306 3 6 -0.000007934 0.000003860 0.000008413 4 6 0.000005053 -0.000005151 -0.000016190 5 6 0.000004806 0.000011798 0.000002246 6 6 0.000003194 0.000002954 0.000009022 7 8 0.000004089 0.000004665 0.000002356 8 1 -0.000004829 0.000001197 0.000001059 9 1 0.000002720 -0.000002946 -0.000003095 10 1 -0.000006715 0.000001375 0.000005136 11 1 0.000004059 -0.000003100 0.000000730 12 6 0.000000022 0.000000580 -0.000011196 13 6 -0.000006269 0.000003265 0.000013304 14 8 -0.000003538 0.000003491 -0.000017927 15 6 -0.000001076 -0.000023501 0.000017664 16 8 0.000007923 -0.000000301 0.000003036 17 6 -0.000000421 0.000003109 0.000004825 18 1 0.000000714 -0.000002417 0.000000548 19 8 0.000005114 -0.000006669 -0.000017610 20 1 -0.000000679 -0.000002136 -0.000008864 21 1 -0.000004852 0.000004986 0.000006168 22 1 0.000000459 -0.000000160 0.000000472 23 1 -0.000000294 0.000000063 0.000000135 24 1 0.000000090 0.000001992 0.000000033 25 1 -0.000001737 0.000000448 0.000000702 26 1 -0.000001822 0.000000089 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023501 RMS 0.000006417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024627 RMS 0.000004564 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00090 0.00262 0.00408 0.00573 0.00579 Eigenvalues --- 0.01227 0.01272 0.01663 0.01724 0.02210 Eigenvalues --- 0.03292 0.03432 0.03603 0.03770 0.04179 Eigenvalues --- 0.04277 0.04597 0.04670 0.04732 0.04764 Eigenvalues --- 0.04948 0.05153 0.05320 0.05551 0.06002 Eigenvalues --- 0.06546 0.07802 0.09299 0.10732 0.10972 Eigenvalues --- 0.11712 0.12168 0.12831 0.13187 0.14149 Eigenvalues --- 0.14886 0.15666 0.16441 0.17021 0.17424 Eigenvalues --- 0.19488 0.19906 0.20710 0.21356 0.23219 Eigenvalues --- 0.23488 0.24161 0.25551 0.25858 0.27683 Eigenvalues --- 0.28803 0.29243 0.30100 0.31447 0.31549 Eigenvalues --- 0.31838 0.32539 0.33020 0.33411 0.33708 Eigenvalues --- 0.33787 0.34050 0.34352 0.35179 0.35797 Eigenvalues --- 0.36514 0.40934 0.47613 0.50982 0.57318 Eigenvalues --- 0.90375 0.94780 Angle between quadratic step and forces= 76.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024508 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89688 0.00000 0.00000 -0.00000 -0.00000 2.89688 R2 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R3 2.06899 0.00000 0.00000 0.00000 0.00000 2.06900 R4 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 R5 2.85975 -0.00000 0.00000 0.00000 0.00000 2.85975 R6 2.96952 0.00000 0.00000 0.00000 0.00000 2.96952 R7 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 R8 2.52724 -0.00001 0.00000 -0.00001 -0.00001 2.52724 R9 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R10 2.85460 -0.00000 0.00000 0.00001 0.00001 2.85460 R11 2.05212 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R12 2.92068 0.00001 0.00000 0.00004 0.00004 2.92073 R13 2.08506 -0.00001 0.00000 -0.00002 -0.00002 2.08505 R14 2.94583 0.00002 0.00000 0.00003 0.00003 2.94586 R15 2.66397 -0.00000 0.00000 -0.00000 -0.00000 2.66397 R16 2.08485 -0.00000 0.00000 -0.00001 -0.00001 2.08485 R17 2.07038 0.00000 0.00000 -0.00000 -0.00000 2.07038 R18 1.84121 0.00000 0.00000 0.00001 0.00001 1.84122 R19 2.88553 0.00001 0.00000 0.00002 0.00002 2.88555 R20 2.92798 -0.00001 0.00000 -0.00003 -0.00003 2.92795 R21 2.07544 -0.00000 0.00000 -0.00000 -0.00000 2.07544 R22 2.59313 0.00000 0.00000 0.00005 0.00005 2.59318 R23 2.27659 -0.00001 0.00000 -0.00002 -0.00002 2.27657 R24 2.63928 -0.00002 0.00000 -0.00011 -0.00011 2.63918 R25 2.26016 -0.00000 0.00000 0.00001 0.00001 2.26017 R26 2.87707 0.00001 0.00000 0.00004 0.00004 2.87711 R27 2.07014 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A1 1.95405 0.00000 0.00000 0.00001 0.00001 1.95406 A2 1.94681 -0.00000 0.00000 -0.00002 -0.00002 1.94679 A3 1.90916 0.00000 0.00000 0.00001 0.00001 1.90917 A4 1.87656 0.00000 0.00000 0.00000 0.00000 1.87656 A5 1.88918 -0.00000 0.00000 0.00000 0.00000 1.88918 A6 1.88590 -0.00000 0.00000 -0.00000 -0.00000 1.88590 A7 1.98318 -0.00000 0.00000 0.00001 0.00001 1.98319 A8 1.99284 0.00000 0.00000 0.00003 0.00003 1.99287 A9 1.87134 -0.00000 0.00000 -0.00002 -0.00002 1.87133 A10 1.91724 -0.00000 0.00000 0.00003 0.00003 1.91726 A11 1.87650 -0.00000 0.00000 -0.00004 -0.00004 1.87647 A12 1.81015 0.00000 0.00000 -0.00002 -0.00002 1.81013 A13 2.08319 0.00000 0.00000 0.00002 0.00002 2.08321 A14 2.07356 -0.00000 0.00000 -0.00001 -0.00001 2.07356 A15 2.12639 -0.00000 0.00000 -0.00002 -0.00002 2.12637 A16 2.06929 -0.00000 0.00000 -0.00002 -0.00002 2.06927 A17 2.14304 0.00001 0.00000 0.00007 0.00007 2.14311 A18 2.06986 -0.00001 0.00000 -0.00005 -0.00005 2.06981 A19 1.98315 0.00000 0.00000 0.00008 0.00008 1.98322 A20 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A21 1.88919 -0.00000 0.00000 -0.00007 -0.00007 1.88911 A22 1.84051 -0.00000 0.00000 0.00001 0.00001 1.84052 A23 2.02476 0.00001 0.00000 -0.00003 -0.00003 2.02473 A24 1.81567 -0.00000 0.00000 0.00003 0.00003 1.81569 A25 2.00923 0.00001 0.00000 -0.00000 -0.00000 2.00923 A26 1.90556 -0.00000 0.00000 -0.00005 -0.00005 1.90550 A27 1.87606 0.00000 0.00000 0.00007 0.00007 1.87613 A28 1.95416 -0.00000 0.00000 -0.00003 -0.00003 1.95413 A29 1.84431 -0.00000 0.00000 0.00004 0.00004 1.84435 A30 1.86661 -0.00000 0.00000 -0.00002 -0.00002 1.86659 A31 1.86764 -0.00001 0.00000 -0.00005 -0.00005 1.86759 A32 1.98893 0.00001 0.00000 0.00001 0.00001 1.98893 A33 1.97990 0.00000 0.00000 0.00004 0.00004 1.97994 A34 1.89767 -0.00000 0.00000 0.00006 0.00006 1.89774 A35 1.81020 -0.00001 0.00000 -0.00002 -0.00002 1.81018 A36 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 A37 1.93438 -0.00000 0.00000 -0.00010 -0.00010 1.93428 A38 1.92863 0.00000 0.00000 -0.00003 -0.00003 1.92861 A39 2.25144 0.00002 0.00000 0.00010 0.00010 2.25154 A40 2.10241 -0.00002 0.00000 -0.00007 -0.00007 2.10235 A41 1.94407 -0.00000 0.00000 0.00000 0.00000 1.94407 A42 2.10354 -0.00001 0.00000 0.00001 0.00001 2.10355 A43 1.91728 0.00001 0.00000 0.00001 0.00001 1.91730 A44 2.26228 0.00000 0.00000 -0.00003 -0.00003 2.26225 A45 1.97998 -0.00000 0.00000 -0.00005 -0.00005 1.97993 A46 1.97433 0.00001 0.00000 0.00007 0.00007 1.97440 A47 1.88000 -0.00000 0.00000 -0.00000 -0.00000 1.87999 A48 1.81514 -0.00000 0.00000 -0.00001 -0.00001 1.81512 A49 1.95378 0.00000 0.00000 -0.00000 -0.00000 1.95378 A50 1.85791 -0.00000 0.00000 -0.00001 -0.00001 1.85791 D1 1.03296 0.00000 0.00000 0.00011 0.00011 1.03307 D2 -1.18472 0.00000 0.00000 0.00004 0.00004 -1.18469 D3 3.10385 -0.00000 0.00000 0.00005 0.00005 3.10390 D4 3.13676 0.00000 0.00000 0.00010 0.00010 3.13686 D5 0.91908 0.00000 0.00000 0.00003 0.00003 0.91911 D6 -1.07553 -0.00000 0.00000 0.00005 0.00005 -1.07548 D7 -1.06107 0.00000 0.00000 0.00009 0.00009 -1.06098 D8 3.00443 -0.00000 0.00000 0.00002 0.00002 3.00445 D9 1.00982 -0.00000 0.00000 0.00004 0.00004 1.00986 D10 -3.07624 -0.00001 0.00000 -0.00009 -0.00009 -3.07634 D11 0.07545 -0.00000 0.00000 -0.00009 -0.00009 0.07536 D12 -0.81967 -0.00000 0.00000 -0.00002 -0.00002 -0.81969 D13 2.33202 -0.00000 0.00000 -0.00001 -0.00001 2.33200 D14 1.13902 -0.00000 0.00000 -0.00005 -0.00005 1.13896 D15 -1.99248 -0.00000 0.00000 -0.00004 -0.00004 -1.99252 D16 2.93009 0.00000 0.00000 -0.00010 -0.00010 2.92998 D17 0.86788 0.00000 0.00000 -0.00010 -0.00010 0.86778 D18 -1.18051 -0.00000 0.00000 -0.00014 -0.00014 -1.18064 D19 0.67878 -0.00000 0.00000 -0.00017 -0.00017 0.67861 D20 -1.38343 -0.00000 0.00000 -0.00017 -0.00017 -1.38359 D21 2.85137 -0.00000 0.00000 -0.00020 -0.00020 2.85117 D22 -1.32267 -0.00000 0.00000 -0.00012 -0.00012 -1.32279 D23 2.89831 -0.00000 0.00000 -0.00012 -0.00012 2.89819 D24 0.84992 -0.00000 0.00000 -0.00016 -0.00016 0.84977 D25 0.03260 -0.00000 0.00000 0.00006 0.00006 0.03266 D26 3.12552 0.00000 0.00000 0.00012 0.00012 3.12564 D27 -3.11941 -0.00000 0.00000 0.00005 0.00005 -3.11935 D28 -0.02649 0.00000 0.00000 0.00011 0.00011 -0.02638 D29 3.11099 0.00001 0.00000 -0.00005 -0.00005 3.11094 D30 -1.12764 0.00000 0.00000 -0.00000 -0.00000 -1.12764 D31 0.83504 -0.00000 0.00000 -0.00001 -0.00001 0.83503 D32 0.01600 0.00000 0.00000 -0.00011 -0.00011 0.01589 D33 2.06055 -0.00000 0.00000 -0.00006 -0.00006 2.06049 D34 -2.25996 -0.00000 0.00000 -0.00007 -0.00007 -2.26002 D35 -0.76537 -0.00000 0.00000 0.00033 0.00033 -0.76504 D36 -2.98028 0.00000 0.00000 0.00041 0.00041 -2.97987 D37 1.28403 0.00000 0.00000 0.00043 0.00043 1.28446 D38 -2.84372 0.00000 0.00000 0.00028 0.00028 -2.84344 D39 1.22455 0.00000 0.00000 0.00037 0.00037 1.22492 D40 -0.79432 0.00000 0.00000 0.00038 0.00038 -0.79394 D41 1.44098 0.00000 0.00000 0.00026 0.00026 1.44124 D42 -0.77393 0.00000 0.00000 0.00035 0.00035 -0.77358 D43 -2.79280 0.00000 0.00000 0.00036 0.00036 -2.79244 D44 1.18533 -0.00000 0.00000 -0.00018 -0.00018 1.18516 D45 -0.88095 -0.00000 0.00000 -0.00019 -0.00019 -0.88114 D46 -3.04165 0.00000 0.00000 -0.00013 -0.00013 -3.04178 D47 -1.06747 -0.00001 0.00000 -0.00019 -0.00019 -1.06766 D48 -3.13376 -0.00001 0.00000 -0.00020 -0.00020 -3.13396 D49 0.98873 -0.00000 0.00000 -0.00014 -0.00014 0.98858 D50 -3.08003 -0.00000 0.00000 -0.00020 -0.00020 -3.08023 D51 1.13687 -0.00000 0.00000 -0.00021 -0.00021 1.13666 D52 -1.02383 0.00000 0.00000 -0.00015 -0.00015 -1.02398 D53 -1.19511 0.00000 0.00000 0.00010 0.00010 -1.19501 D54 0.99487 -0.00000 0.00000 -0.00000 -0.00000 0.99487 D55 3.02085 -0.00000 0.00000 -0.00002 -0.00002 3.02083 D56 -2.27213 -0.00000 0.00000 -0.00043 -0.00043 -2.27255 D57 0.91003 -0.00000 0.00000 -0.00050 -0.00050 0.90953 D58 -0.11114 0.00000 0.00000 -0.00039 -0.00039 -0.11153 D59 3.07102 0.00000 0.00000 -0.00046 -0.00046 3.07056 D60 1.92636 -0.00000 0.00000 -0.00051 -0.00051 1.92586 D61 -1.17466 -0.00001 0.00000 -0.00058 -0.00058 -1.17524 D62 0.13901 0.00000 0.00000 0.00025 0.00025 0.13926 D63 2.29124 0.00000 0.00000 0.00031 0.00031 2.29155 D64 -1.99310 0.00000 0.00000 0.00029 0.00029 -1.99281 D65 -2.02786 -0.00001 0.00000 0.00024 0.00024 -2.02762 D66 0.12438 -0.00000 0.00000 0.00029 0.00029 0.12466 D67 2.12322 -0.00000 0.00000 0.00027 0.00027 2.12350 D68 2.27955 -0.00000 0.00000 0.00029 0.00029 2.27984 D69 -1.85140 0.00000 0.00000 0.00034 0.00034 -1.85106 D70 0.14744 0.00000 0.00000 0.00033 0.00033 0.14777 D71 0.04851 -0.00000 0.00000 0.00033 0.00033 0.04884 D72 -3.12966 0.00000 0.00000 0.00040 0.00040 -3.12926 D73 -3.09025 -0.00000 0.00000 -0.00022 -0.00022 -3.09046 D74 0.03864 0.00000 0.00000 -0.00013 -0.00013 0.03851 D75 2.05062 -0.00000 0.00000 -0.00014 -0.00014 2.05047 D76 -0.10530 -0.00000 0.00000 -0.00012 -0.00012 -0.10542 D77 -2.17127 -0.00000 0.00000 -0.00011 -0.00011 -2.17138 D78 -1.10518 0.00000 0.00000 -0.00005 -0.00005 -1.10523 D79 3.02208 0.00000 0.00000 -0.00002 -0.00002 3.02206 D80 0.95611 0.00000 0.00000 -0.00001 -0.00001 0.95610 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.380411D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5133 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5714 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3374 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0881 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5106 -DE/DX = 0.0 ! ! R11 R(4,21) 1.0859 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5456 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1034 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5589 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4097 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1033 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(7,8) 0.9743 -DE/DX = 0.0 ! ! R19 R(12,13) 1.527 -DE/DX = 0.0 ! ! R20 R(12,17) 1.5494 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0983 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3722 -DE/DX = 0.0 ! ! R23 R(13,19) 1.2047 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3966 -DE/DX = 0.0 ! ! R25 R(15,16) 1.196 -DE/DX = 0.0 ! ! R26 R(15,17) 1.5225 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,24) 111.9589 -DE/DX = 0.0 ! ! A2 A(2,1,25) 111.5441 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.3868 -DE/DX = 0.0 ! ! A4 A(24,1,25) 107.5189 -DE/DX = 0.0 ! ! A5 A(24,1,26) 108.2418 -DE/DX = 0.0 ! ! A6 A(25,1,26) 108.0541 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6276 -DE/DX = 0.0 ! ! A8 A(1,2,17) 114.1814 -DE/DX = 0.0 ! ! A9 A(1,2,23) 107.2201 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.8495 -DE/DX = 0.0 ! ! A11 A(3,2,23) 107.5158 -DE/DX = 0.0 ! ! A12 A(17,2,23) 103.714 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.358 -DE/DX = 0.0 ! ! A14 A(2,3,22) 118.8063 -DE/DX = 0.0 ! ! A15 A(4,3,22) 121.8331 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5614 -DE/DX = 0.0 ! ! A17 A(3,4,21) 122.7874 -DE/DX = 0.0 ! ! A18 A(5,4,21) 118.5941 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.6259 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.8092 -DE/DX = 0.0 ! ! A21 A(4,5,12) 108.2424 -DE/DX = 0.0 ! ! A22 A(6,5,11) 105.4535 -DE/DX = 0.0 ! ! A23 A(6,5,12) 116.01 -DE/DX = 0.0 ! ! A24 A(11,5,12) 104.0302 -DE/DX = 0.0 ! ! A25 A(5,6,7) 115.1207 -DE/DX = 0.0 ! ! A26 A(5,6,9) 109.1803 -DE/DX = 0.0 ! ! A27 A(5,6,10) 107.4901 -DE/DX = 0.0 ! ! A28 A(7,6,9) 111.9649 -DE/DX = 0.0 ! ! A29 A(7,6,10) 105.6714 -DE/DX = 0.0 ! ! A30 A(9,6,10) 106.9491 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.0079 -DE/DX = 0.0 ! ! A32 A(5,12,13) 113.9571 -DE/DX = 0.0 ! ! A33 A(5,12,17) 113.4398 -DE/DX = 0.0 ! ! A34 A(5,12,20) 108.7286 -DE/DX = 0.0 ! ! A35 A(13,12,17) 103.7168 -DE/DX = 0.0 ! ! A36 A(13,12,20) 105.8677 -DE/DX = 0.0 ! ! A37 A(17,12,20) 110.832 -DE/DX = 0.0 ! ! A38 A(12,13,14) 110.5026 -DE/DX = 0.0 ! ! A39 A(12,13,19) 128.9982 -DE/DX = 0.0 ! ! A40 A(14,13,19) 120.4593 -DE/DX = 0.0 ! ! A41 A(13,14,15) 111.387 -DE/DX = 0.0 ! ! A42 A(14,15,16) 120.5239 -DE/DX = 0.0 ! ! A43 A(14,15,17) 109.8523 -DE/DX = 0.0 ! ! A44 A(16,15,17) 129.6189 -DE/DX = 0.0 ! ! A45 A(2,17,12) 113.4444 -DE/DX = 0.0 ! ! A46 A(2,17,15) 113.1208 -DE/DX = 0.0 ! ! A47 A(2,17,18) 107.7158 -DE/DX = 0.0 ! ! A48 A(12,17,15) 103.9996 -DE/DX = 0.0 ! ! A49 A(12,17,18) 111.9434 -DE/DX = 0.0 ! ! A50 A(15,17,18) 106.4505 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 59.184 -DE/DX = 0.0 ! ! D2 D(24,1,2,17) -67.8796 -DE/DX = 0.0 ! ! D3 D(24,1,2,23) 177.8374 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 179.7231 -DE/DX = 0.0 ! ! D5 D(25,1,2,17) 52.6595 -DE/DX = 0.0 ! ! D6 D(25,1,2,23) -61.6235 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -60.795 -DE/DX = 0.0 ! ! D8 D(26,1,2,17) 172.1414 -DE/DX = 0.0 ! ! D9 D(26,1,2,23) 57.8584 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.2556 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 4.3228 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) -46.9637 -DE/DX = 0.0 ! ! D13 D(17,2,3,22) 133.6148 -DE/DX = 0.0 ! ! D14 D(23,2,3,4) 65.2608 -DE/DX = 0.0 ! ! D15 D(23,2,3,22) -114.1607 -DE/DX = 0.0 ! ! D16 D(1,2,17,12) 167.8817 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 49.726 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -67.638 -DE/DX = 0.0 ! ! D19 D(3,2,17,12) 38.8913 -DE/DX = 0.0 ! ! D20 D(3,2,17,15) -79.2644 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) 163.3717 -DE/DX = 0.0 ! ! D22 D(23,2,17,12) -75.7833 -DE/DX = 0.0 ! ! D23 D(23,2,17,15) 166.061 -DE/DX = 0.0 ! ! D24 D(23,2,17,18) 48.697 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.8676 -DE/DX = 0.0 ! ! D26 D(2,3,4,21) 179.079 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) -178.729 -DE/DX = 0.0 ! ! D28 D(22,3,4,21) -1.5176 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 178.2466 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -64.6092 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) 47.844 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) 0.9166 -DE/DX = 0.0 ! ! D33 D(21,4,5,11) 118.0608 -DE/DX = 0.0 ! ! D34 D(21,4,5,12) -129.486 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -43.8526 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -170.7577 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 73.5697 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) -162.9334 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) 70.1616 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) -45.5111 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) 82.562 -DE/DX = 0.0 ! ! D42 D(12,5,6,9) -44.3431 -DE/DX = 0.0 ! ! D43 D(12,5,6,10) -160.0157 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) 67.9146 -DE/DX = 0.0 ! ! D45 D(4,5,12,17) -50.4747 -DE/DX = 0.0 ! ! D46 D(4,5,12,20) -174.2738 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) -61.1618 -DE/DX = 0.0 ! ! D48 D(6,5,12,17) -179.551 -DE/DX = 0.0 ! ! D49 D(6,5,12,20) 56.6499 -DE/DX = 0.0 ! ! D50 D(11,5,12,13) -176.4729 -DE/DX = 0.0 ! ! D51 D(11,5,12,17) 65.1378 -DE/DX = 0.0 ! ! D52 D(11,5,12,20) -58.6613 -DE/DX = 0.0 ! ! D53 D(5,6,7,8) -68.4746 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) 57.0017 -DE/DX = 0.0 ! ! D55 D(10,6,7,8) 173.0817 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -130.1834 -DE/DX = 0.0 ! ! D57 D(5,12,13,19) 52.141 -DE/DX = 0.0 ! ! D58 D(17,12,13,14) -6.3681 -DE/DX = 0.0 ! ! D59 D(17,12,13,19) 175.9563 -DE/DX = 0.0 ! ! D60 D(20,12,13,14) 110.3725 -DE/DX = 0.0 ! ! D61 D(20,12,13,19) -67.3032 -DE/DX = 0.0 ! ! D62 D(5,12,17,2) 7.9645 -DE/DX = 0.0 ! ! D63 D(5,12,17,15) 131.2784 -DE/DX = 0.0 ! ! D64 D(5,12,17,18) -114.1961 -DE/DX = 0.0 ! ! D65 D(13,12,17,2) -116.1876 -DE/DX = 0.0 ! ! D66 D(13,12,17,15) 7.1263 -DE/DX = 0.0 ! ! D67 D(13,12,17,18) 121.6517 -DE/DX = 0.0 ! ! D68 D(20,12,17,2) 130.6084 -DE/DX = 0.0 ! ! D69 D(20,12,17,15) -106.0776 -DE/DX = 0.0 ! ! D70 D(20,12,17,18) 8.4478 -DE/DX = 0.0 ! ! D71 D(12,13,14,15) 2.7792 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) -179.3163 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -177.0581 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 2.2138 -DE/DX = 0.0 ! ! D75 D(14,15,17,2) 117.4918 -DE/DX = 0.0 ! ! D76 D(14,15,17,12) -6.0332 -DE/DX = 0.0 ! ! D77 D(14,15,17,18) -124.4047 -DE/DX = 0.0 ! ! D78 D(16,15,17,2) -63.3224 -DE/DX = 0.0 ! ! D79 D(16,15,17,12) 173.1526 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 54.7811 -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 0.180366D+01 0.458445D+01 0.152921D+02 x -0.938553D+00 -0.238556D+01 -0.795738D+01 y 0.152443D+01 0.387470D+01 0.129246D+02 z -0.220082D+00 -0.559392D+00 -0.186593D+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 0.104969D+03 0.155547D+02 0.173070D+02 aniso 0.469205D+02 0.695290D+01 0.773614D+01 xx 0.884419D+02 0.131057D+02 0.145821D+02 yx 0.243136D+01 0.360291D+00 0.400878D+00 yy 0.925959D+02 0.137213D+02 0.152670D+02 zx 0.917853D+01 0.136012D+01 0.151334D+01 zy -0.360494D+01 -0.534197D+00 -0.594374D+00 zz 0.133868D+03 0.198372D+02 0.220718D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06102148 -0.02710882 0.04244371 6 -1.48097102 -2.44745043 -0.35267263 6 -0.13226952 -4.42258772 -1.92046805 6 -1.33555237 -6.56276202 -2.51940380 6 -4.04062159 -6.89149595 -1.66895307 6 -5.24611888 -9.40328002 -2.54537076 8 -4.75824507 -10.06864452 -5.07835325 1 -5.65329757 -8.85585074 -6.13573505 1 -7.28855149 -9.36489477 -2.12870129 1 -4.42497705 -10.92036499 -1.40053212 1 -4.08785053 -6.94986089 0.41475810 6 -5.52537498 -4.43964979 -2.34855953 6 -5.86098747 -4.02101436 -5.18376862 8 -5.15738070 -1.61180790 -5.83569030 6 -4.23088181 -0.28268180 -3.75222338 8 -3.62091955 1.88444923 -3.95179477 6 -4.20756338 -1.98936036 -1.43614125 1 -5.30898962 -1.01519582 0.02102176 8 -6.68375610 -5.44811093 -6.75517432 1 -7.44200183 -4.58251465 -1.56524302 1 -0.47884237 -8.03720807 -3.66100337 1 1.80339023 -4.06409635 -2.51413333 1 -1.82894111 -3.27048444 1.52786408 1 0.55250170 0.87667111 -1.74874257 1 -0.97700115 1.35867410 1.17507308 1 1.81636850 -0.48570252 1.04011082 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180366D+01 0.458445D+01 0.152921D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.180366D+01 0.458445D+01 0.152921D+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 0.104969D+03 0.155547D+02 0.173070D+02 aniso 0.469205D+02 0.695290D+01 0.773614D+01 xx 0.970500D+02 0.143813D+02 0.160014D+02 yx 0.148423D+02 0.219940D+01 0.244716D+01 yy 0.126000D+03 0.186712D+02 0.207745D+02 zx 0.871707D+01 0.129174D+01 0.143725D+01 zy 0.995430D+01 0.147508D+01 0.164124D+01 zz 0.918561D+02 0.136117D+02 0.151450D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 product isomer 2\\0,1\C,0.0184339788,0.0368526398,- 0.0074191481\C,0.0102013361,0.0056634514,1.5252040816\C,1.3930678533,- 0.0360153968,2.1384389965\C,1.5188288449,-0.1419764464,3.465649342\C,0 .2668239158,-0.2594957281,4.3026381203\C,0.5451843634,-0.4185691856,5. 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THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 1 hours 7 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 36.9 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 21:13:53 2020.