Entering Link 1 = C:\G09W\l1.exe PID= 2964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ selectivity\CORRECTED\lkr_endo_optfreq_CORR.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Endo frozen opt & freq CORR --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40415 0.76098 -0.50494 C -1.31632 1.36281 0.31535 C -0.82193 0.70524 1.42335 C -0.82164 -0.70508 1.42331 C -1.31598 -1.36292 0.3155 C -2.40393 -0.76154 -0.5049 H -1.16652 2.449 0.20021 H -3.38182 1.12765 -0.08213 H -2.35259 1.14383 -1.55882 H -0.28352 -1.24936 2.21453 H -1.16607 -2.44912 0.20064 H -2.35241 -1.14449 -1.55876 H -3.38159 -1.12849 -0.08226 H -0.28422 1.24976 2.21466 C 0.28256 0.69715 -1.0413 C 0.28282 -0.69733 -1.04128 H -0.17779 1.36039 -1.77686 H -0.17761 -1.36038 -1.77693 C 1.4636 1.13908 -0.24612 C 1.46392 -1.13895 -0.24615 O 1.94207 -2.22017 0.05556 O 1.94142 2.22055 0.05532 O 2.15032 0.00019 0.22022 The following ModRedundant input section has been read: B 5 16 D B 2 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4894 estimate D2E/DX2 ! ! R2 R(1,6) 1.5225 estimate D2E/DX2 ! ! R3 R(1,8) 1.1265 estimate D2E/DX2 ! ! R4 R(1,9) 1.1225 estimate D2E/DX2 ! ! R5 R(1,15) 2.7405 estimate D2E/DX2 ! ! R6 R(1,17) 2.6332 estimate D2E/DX2 ! ! R7 R(2,3) 1.38 estimate D2E/DX2 ! ! R8 R(2,7) 1.1025 estimate D2E/DX2 ! ! R9 R(2,15) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,17) 2.3819 estimate D2E/DX2 ! ! R11 R(2,19) 2.8449 estimate D2E/DX2 ! ! R12 R(3,4) 1.4103 estimate D2E/DX2 ! ! R13 R(3,14) 1.1008 estimate D2E/DX2 ! ! R14 R(3,15) 2.7008 estimate D2E/DX2 ! ! R15 R(4,5) 1.38 estimate D2E/DX2 ! ! R16 R(4,10) 1.1008 estimate D2E/DX2 ! ! R17 R(4,16) 2.7008 estimate D2E/DX2 ! ! R18 R(5,6) 1.4894 estimate D2E/DX2 ! ! R19 R(5,11) 1.1025 estimate D2E/DX2 ! ! R20 R(5,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,18) 2.382 estimate D2E/DX2 ! ! R22 R(5,20) 2.8449 estimate D2E/DX2 ! ! R23 R(6,12) 1.1225 estimate D2E/DX2 ! ! R24 R(6,13) 1.1265 estimate D2E/DX2 ! ! R25 R(6,16) 2.7405 estimate D2E/DX2 ! ! R26 R(6,18) 2.6331 estimate D2E/DX2 ! ! R27 R(7,15) 2.5904 estimate D2E/DX2 ! ! R28 R(9,15) 2.7224 estimate D2E/DX2 ! ! R29 R(11,16) 2.5904 estimate D2E/DX2 ! ! R30 R(12,16) 2.7225 estimate D2E/DX2 ! ! R31 R(15,16) 1.3945 estimate D2E/DX2 ! ! R32 R(15,17) 1.0922 estimate D2E/DX2 ! ! R33 R(15,19) 1.4908 estimate D2E/DX2 ! ! R34 R(16,18) 1.0922 estimate D2E/DX2 ! ! R35 R(16,20) 1.4907 estimate D2E/DX2 ! ! R36 R(19,22) 1.2201 estimate D2E/DX2 ! ! R37 R(19,23) 1.4093 estimate D2E/DX2 ! ! R38 R(20,21) 1.2201 estimate D2E/DX2 ! ! R39 R(20,23) 1.4094 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.8252 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.1952 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.2261 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.0025 estimate D2E/DX2 ! ! A5 A(6,1,9) 109.9439 estimate D2E/DX2 ! ! A6 A(6,1,15) 88.6577 estimate D2E/DX2 ! ! A7 A(6,1,17) 103.1515 estimate D2E/DX2 ! ! A8 A(8,1,9) 106.3337 estimate D2E/DX2 ! ! A9 A(8,1,15) 158.7295 estimate D2E/DX2 ! ! A10 A(8,1,17) 147.2429 estimate D2E/DX2 ! ! A11 A(9,1,17) 55.2498 estimate D2E/DX2 ! ! A12 A(1,2,3) 120.7493 estimate D2E/DX2 ! ! A13 A(1,2,7) 116.0914 estimate D2E/DX2 ! ! A14 A(1,2,19) 124.9743 estimate D2E/DX2 ! ! A15 A(3,2,7) 120.3065 estimate D2E/DX2 ! ! A16 A(3,2,17) 122.2424 estimate D2E/DX2 ! ! A17 A(3,2,19) 76.7572 estimate D2E/DX2 ! ! A18 A(7,2,17) 81.044 estimate D2E/DX2 ! ! A19 A(7,2,19) 85.6471 estimate D2E/DX2 ! ! A20 A(17,2,19) 50.1699 estimate D2E/DX2 ! ! A21 A(2,3,4) 118.4603 estimate D2E/DX2 ! ! A22 A(2,3,14) 121.0933 estimate D2E/DX2 ! ! A23 A(4,3,14) 119.6408 estimate D2E/DX2 ! ! A24 A(4,3,15) 89.8222 estimate D2E/DX2 ! ! A25 A(14,3,15) 117.239 estimate D2E/DX2 ! ! A26 A(3,4,5) 118.4663 estimate D2E/DX2 ! ! A27 A(3,4,10) 119.6368 estimate D2E/DX2 ! ! A28 A(3,4,16) 89.8417 estimate D2E/DX2 ! ! A29 A(5,4,10) 121.0918 estimate D2E/DX2 ! ! A30 A(10,4,16) 117.22 estimate D2E/DX2 ! ! A31 A(4,5,6) 120.7552 estimate D2E/DX2 ! ! A32 A(4,5,11) 120.3028 estimate D2E/DX2 ! ! A33 A(4,5,18) 122.2398 estimate D2E/DX2 ! ! A34 A(4,5,20) 76.757 estimate D2E/DX2 ! ! A35 A(6,5,11) 116.0877 estimate D2E/DX2 ! ! A36 A(6,5,20) 124.976 estimate D2E/DX2 ! ! A37 A(11,5,18) 81.0575 estimate D2E/DX2 ! ! A38 A(11,5,20) 85.6487 estimate D2E/DX2 ! ! A39 A(18,5,20) 50.1723 estimate D2E/DX2 ! ! A40 A(1,6,5) 113.8217 estimate D2E/DX2 ! ! A41 A(1,6,12) 109.9469 estimate D2E/DX2 ! ! A42 A(1,6,13) 109.0031 estimate D2E/DX2 ! ! A43 A(1,6,16) 88.6653 estimate D2E/DX2 ! ! A44 A(1,6,18) 103.1522 estimate D2E/DX2 ! ! A45 A(5,6,12) 110.2353 estimate D2E/DX2 ! ! A46 A(5,6,13) 107.2026 estimate D2E/DX2 ! ! A47 A(12,6,13) 106.3159 estimate D2E/DX2 ! ! A48 A(12,6,18) 55.2522 estimate D2E/DX2 ! ! A49 A(13,6,16) 158.7289 estimate D2E/DX2 ! ! A50 A(13,6,18) 147.2385 estimate D2E/DX2 ! ! A51 A(1,15,3) 54.5778 estimate D2E/DX2 ! ! A52 A(1,15,7) 48.8537 estimate D2E/DX2 ! ! A53 A(1,15,16) 91.3449 estimate D2E/DX2 ! ! A54 A(1,15,19) 131.712 estimate D2E/DX2 ! ! A55 A(2,15,9) 50.5139 estimate D2E/DX2 ! ! A56 A(2,15,16) 107.6199 estimate D2E/DX2 ! ! A57 A(3,15,7) 48.0753 estimate D2E/DX2 ! ! A58 A(3,15,9) 77.1231 estimate D2E/DX2 ! ! A59 A(3,15,16) 90.1753 estimate D2E/DX2 ! ! A60 A(3,15,17) 116.1295 estimate D2E/DX2 ! ! A61 A(3,15,19) 80.5809 estimate D2E/DX2 ! ! A62 A(7,15,9) 55.8521 estimate D2E/DX2 ! ! A63 A(7,15,16) 132.5619 estimate D2E/DX2 ! ! A64 A(7,15,17) 71.1139 estimate D2E/DX2 ! ! A65 A(7,15,19) 89.2584 estimate D2E/DX2 ! ! A66 A(9,15,16) 99.4541 estimate D2E/DX2 ! ! A67 A(9,15,17) 50.5317 estimate D2E/DX2 ! ! A68 A(9,15,19) 145.0446 estimate D2E/DX2 ! ! A69 A(16,15,17) 127.3981 estimate D2E/DX2 ! ! A70 A(16,15,19) 107.2346 estimate D2E/DX2 ! ! A71 A(17,15,19) 120.8724 estimate D2E/DX2 ! ! A72 A(4,16,6) 54.5779 estimate D2E/DX2 ! ! A73 A(4,16,11) 48.0738 estimate D2E/DX2 ! ! A74 A(4,16,12) 77.1236 estimate D2E/DX2 ! ! A75 A(4,16,15) 90.1608 estimate D2E/DX2 ! ! A76 A(4,16,18) 116.1376 estimate D2E/DX2 ! ! A77 A(4,16,20) 80.5851 estimate D2E/DX2 ! ! A78 A(5,16,12) 50.5138 estimate D2E/DX2 ! ! A79 A(5,16,15) 107.6026 estimate D2E/DX2 ! ! A80 A(6,16,11) 48.8507 estimate D2E/DX2 ! ! A81 A(6,16,15) 91.3322 estimate D2E/DX2 ! ! A82 A(6,16,20) 131.7147 estimate D2E/DX2 ! ! A83 A(11,16,12) 55.8523 estimate D2E/DX2 ! ! A84 A(11,16,15) 132.5437 estimate D2E/DX2 ! ! A85 A(11,16,18) 71.1301 estimate D2E/DX2 ! ! A86 A(11,16,20) 89.2609 estimate D2E/DX2 ! ! A87 A(12,16,15) 99.4426 estimate D2E/DX2 ! ! A88 A(12,16,18) 50.5206 estimate D2E/DX2 ! ! A89 A(12,16,20) 145.0471 estimate D2E/DX2 ! ! A90 A(15,16,18) 127.3738 estimate D2E/DX2 ! ! A91 A(15,16,20) 107.2414 estimate D2E/DX2 ! ! A92 A(18,16,20) 120.8932 estimate D2E/DX2 ! ! A93 A(2,19,22) 105.3196 estimate D2E/DX2 ! ! A94 A(2,19,23) 118.3203 estimate D2E/DX2 ! ! A95 A(15,19,22) 134.8106 estimate D2E/DX2 ! ! A96 A(15,19,23) 108.843 estimate D2E/DX2 ! ! A97 A(22,19,23) 116.3402 estimate D2E/DX2 ! ! A98 A(5,20,21) 105.3281 estimate D2E/DX2 ! ! A99 A(5,20,23) 118.3078 estimate D2E/DX2 ! ! A100 A(16,20,21) 134.8219 estimate D2E/DX2 ! ! A101 A(16,20,23) 108.8405 estimate D2E/DX2 ! ! A102 A(21,20,23) 116.3316 estimate D2E/DX2 ! ! A103 A(19,23,20) 107.8399 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -29.6702 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 169.3968 estimate D2E/DX2 ! ! D3 D(6,1,2,19) 65.5436 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 90.9435 estimate D2E/DX2 ! ! D5 D(8,1,2,7) -69.9896 estimate D2E/DX2 ! ! D6 D(8,1,2,19) -173.8427 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -153.7314 estimate D2E/DX2 ! ! D8 D(9,1,2,7) 45.3356 estimate D2E/DX2 ! ! D9 D(9,1,2,19) -58.5175 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0039 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -124.2213 estimate D2E/DX2 ! ! D12 D(2,1,6,13) 119.6063 estimate D2E/DX2 ! ! D13 D(2,1,6,16) -48.3069 estimate D2E/DX2 ! ! D14 D(2,1,6,18) -66.7601 estimate D2E/DX2 ! ! D15 D(8,1,6,5) -119.591 estimate D2E/DX2 ! ! D16 D(8,1,6,12) 116.1838 estimate D2E/DX2 ! ! D17 D(8,1,6,13) 0.0114 estimate D2E/DX2 ! ! D18 D(8,1,6,16) -167.9017 estimate D2E/DX2 ! ! D19 D(8,1,6,18) 173.645 estimate D2E/DX2 ! ! D20 D(9,1,6,5) 124.2172 estimate D2E/DX2 ! ! D21 D(9,1,6,12) -0.008 estimate D2E/DX2 ! ! D22 D(9,1,6,13) -116.1804 estimate D2E/DX2 ! ! D23 D(9,1,6,16) 75.9064 estimate D2E/DX2 ! ! D24 D(9,1,6,18) 57.4532 estimate D2E/DX2 ! ! D25 D(15,1,6,5) 48.3107 estimate D2E/DX2 ! ! D26 D(15,1,6,12) -75.9146 estimate D2E/DX2 ! ! D27 D(15,1,6,13) 167.913 estimate D2E/DX2 ! ! D28 D(15,1,6,16) -0.0001 estimate D2E/DX2 ! ! D29 D(15,1,6,18) -18.4534 estimate D2E/DX2 ! ! D30 D(17,1,6,5) 66.7589 estimate D2E/DX2 ! ! D31 D(17,1,6,12) -57.4663 estimate D2E/DX2 ! ! D32 D(17,1,6,13) -173.6387 estimate D2E/DX2 ! ! D33 D(17,1,6,16) 18.4481 estimate D2E/DX2 ! ! D34 D(17,1,6,18) -0.0051 estimate D2E/DX2 ! ! D35 D(6,1,15,3) -89.2582 estimate D2E/DX2 ! ! D36 D(6,1,15,7) -151.3959 estimate D2E/DX2 ! ! D37 D(6,1,15,16) 0.0002 estimate D2E/DX2 ! ! D38 D(6,1,15,19) -114.704 estimate D2E/DX2 ! ! D39 D(8,1,15,3) 57.6307 estimate D2E/DX2 ! ! D40 D(8,1,15,7) -4.507 estimate D2E/DX2 ! ! D41 D(8,1,15,16) 146.8891 estimate D2E/DX2 ! ! D42 D(8,1,15,19) 32.1849 estimate D2E/DX2 ! ! D43 D(1,2,3,4) 31.0077 estimate D2E/DX2 ! ! D44 D(1,2,3,14) -159.3089 estimate D2E/DX2 ! ! D45 D(7,2,3,4) -168.8584 estimate D2E/DX2 ! ! D46 D(7,2,3,14) 0.825 estimate D2E/DX2 ! ! D47 D(17,2,3,4) -69.9131 estimate D2E/DX2 ! ! D48 D(17,2,3,14) 99.7703 estimate D2E/DX2 ! ! D49 D(19,2,3,4) -92.0301 estimate D2E/DX2 ! ! D50 D(19,2,3,14) 77.6533 estimate D2E/DX2 ! ! D51 D(15,2,17,1) 114.6605 estimate D2E/DX2 ! ! D52 D(1,2,19,22) 142.714 estimate D2E/DX2 ! ! D53 D(1,2,19,23) -85.2017 estimate D2E/DX2 ! ! D54 D(3,2,19,22) -98.8365 estimate D2E/DX2 ! ! D55 D(3,2,19,23) 33.2477 estimate D2E/DX2 ! ! D56 D(7,2,19,22) 23.6991 estimate D2E/DX2 ! ! D57 D(7,2,19,23) 155.7833 estimate D2E/DX2 ! ! D58 D(17,2,19,22) 105.6619 estimate D2E/DX2 ! ! D59 D(17,2,19,23) -122.2539 estimate D2E/DX2 ! ! D60 D(2,3,4,5) -0.014 estimate D2E/DX2 ! ! D61 D(2,3,4,10) 169.8259 estimate D2E/DX2 ! ! D62 D(2,3,4,16) 48.1788 estimate D2E/DX2 ! ! D63 D(14,3,4,5) -169.8512 estimate D2E/DX2 ! ! D64 D(14,3,4,10) -0.0113 estimate D2E/DX2 ! ! D65 D(14,3,4,16) -121.6583 estimate D2E/DX2 ! ! D66 D(15,3,4,5) -48.1929 estimate D2E/DX2 ! ! D67 D(15,3,4,10) 121.647 estimate D2E/DX2 ! ! D68 D(15,3,4,16) -0.0001 estimate D2E/DX2 ! ! D69 D(4,3,15,1) 91.5259 estimate D2E/DX2 ! ! D70 D(4,3,15,7) 155.0057 estimate D2E/DX2 ! ! D71 D(4,3,15,9) 99.6599 estimate D2E/DX2 ! ! D72 D(4,3,15,16) 0.0002 estimate D2E/DX2 ! ! D73 D(4,3,15,17) 132.6868 estimate D2E/DX2 ! ! D74 D(4,3,15,19) -107.4471 estimate D2E/DX2 ! ! D75 D(14,3,15,1) -144.7874 estimate D2E/DX2 ! ! D76 D(14,3,15,7) -81.3075 estimate D2E/DX2 ! ! D77 D(14,3,15,9) -136.6534 estimate D2E/DX2 ! ! D78 D(14,3,15,16) 123.6869 estimate D2E/DX2 ! ! D79 D(14,3,15,17) -103.6264 estimate D2E/DX2 ! ! D80 D(14,3,15,19) 16.2396 estimate D2E/DX2 ! ! D81 D(3,4,5,6) -30.9863 estimate D2E/DX2 ! ! D82 D(3,4,5,11) 168.8854 estimate D2E/DX2 ! ! D83 D(3,4,5,18) 69.9259 estimate D2E/DX2 ! ! D84 D(3,4,5,20) 92.054 estimate D2E/DX2 ! ! D85 D(10,4,5,6) 159.3277 estimate D2E/DX2 ! ! D86 D(10,4,5,11) -0.8005 estimate D2E/DX2 ! ! D87 D(10,4,5,18) -99.76 estimate D2E/DX2 ! ! D88 D(10,4,5,20) -77.632 estimate D2E/DX2 ! ! D89 D(3,4,16,6) -91.5203 estimate D2E/DX2 ! ! D90 D(3,4,16,11) -154.9963 estimate D2E/DX2 ! ! D91 D(3,4,16,12) -99.6511 estimate D2E/DX2 ! ! D92 D(3,4,16,15) 0.0002 estimate D2E/DX2 ! ! D93 D(3,4,16,18) -132.6513 estimate D2E/DX2 ! ! D94 D(3,4,16,20) 107.4566 estimate D2E/DX2 ! ! D95 D(10,4,16,6) 144.7922 estimate D2E/DX2 ! ! D96 D(10,4,16,11) 81.3161 estimate D2E/DX2 ! ! D97 D(10,4,16,12) 136.6613 estimate D2E/DX2 ! ! D98 D(10,4,16,15) -123.6874 estimate D2E/DX2 ! ! D99 D(10,4,16,18) 103.6611 estimate D2E/DX2 ! ! D100 D(10,4,16,20) -16.2309 estimate D2E/DX2 ! ! D101 D(4,5,6,1) 29.6577 estimate D2E/DX2 ! ! D102 D(4,5,6,12) 153.7273 estimate D2E/DX2 ! ! D103 D(4,5,6,13) -90.9598 estimate D2E/DX2 ! ! D104 D(11,5,6,1) -169.4148 estimate D2E/DX2 ! ! D105 D(11,5,6,12) -45.3451 estimate D2E/DX2 ! ! D106 D(11,5,6,13) 69.9678 estimate D2E/DX2 ! ! D107 D(20,5,6,1) -65.5615 estimate D2E/DX2 ! ! D108 D(20,5,6,12) 58.5082 estimate D2E/DX2 ! ! D109 D(20,5,6,13) 173.8211 estimate D2E/DX2 ! ! D110 D(4,5,20,21) 98.8292 estimate D2E/DX2 ! ! D111 D(4,5,20,23) -33.2404 estimate D2E/DX2 ! ! D112 D(6,5,20,21) -142.7141 estimate D2E/DX2 ! ! D113 D(6,5,20,23) 85.2164 estimate D2E/DX2 ! ! D114 D(11,5,20,21) -23.7021 estimate D2E/DX2 ! ! D115 D(11,5,20,23) -155.7717 estimate D2E/DX2 ! ! D116 D(18,5,20,21) -105.6814 estimate D2E/DX2 ! ! D117 D(18,5,20,23) 122.2491 estimate D2E/DX2 ! ! D118 D(1,6,16,4) 89.2499 estimate D2E/DX2 ! ! D119 D(1,6,16,11) 151.3865 estimate D2E/DX2 ! ! D120 D(1,6,16,15) 0.0002 estimate D2E/DX2 ! ! D121 D(1,6,16,20) 114.7027 estimate D2E/DX2 ! ! D122 D(13,6,16,4) -57.6752 estimate D2E/DX2 ! ! D123 D(13,6,16,11) 4.4614 estimate D2E/DX2 ! ! D124 D(13,6,16,15) -146.9249 estimate D2E/DX2 ! ! D125 D(13,6,16,20) -32.2225 estimate D2E/DX2 ! ! D126 D(16,6,18,5) 57.3141 estimate D2E/DX2 ! ! D127 D(1,15,16,4) -54.5715 estimate D2E/DX2 ! ! D128 D(1,15,16,5) -29.0264 estimate D2E/DX2 ! ! D129 D(1,15,16,6) -0.0001 estimate D2E/DX2 ! ! D130 D(1,15,16,11) -29.305 estimate D2E/DX2 ! ! D131 D(1,15,16,12) 22.3995 estimate D2E/DX2 ! ! D132 D(1,15,16,18) 69.2415 estimate D2E/DX2 ! ! D133 D(1,15,16,20) -134.7599 estimate D2E/DX2 ! ! D134 D(2,15,16,4) -25.5442 estimate D2E/DX2 ! ! D135 D(2,15,16,5) 0.0008 estimate D2E/DX2 ! ! D136 D(2,15,16,6) 29.0271 estimate D2E/DX2 ! ! D137 D(2,15,16,11) -0.2777 estimate D2E/DX2 ! ! D138 D(2,15,16,12) 51.4267 estimate D2E/DX2 ! ! D139 D(2,15,16,18) 98.2688 estimate D2E/DX2 ! ! D140 D(2,15,16,20) -105.7327 estimate D2E/DX2 ! ! D141 D(3,15,16,4) -0.0001 estimate D2E/DX2 ! ! D142 D(3,15,16,5) 25.545 estimate D2E/DX2 ! ! D143 D(3,15,16,6) 54.5713 estimate D2E/DX2 ! ! D144 D(3,15,16,11) 25.2665 estimate D2E/DX2 ! ! D145 D(3,15,16,12) 76.9709 estimate D2E/DX2 ! ! D146 D(3,15,16,18) 123.8129 estimate D2E/DX2 ! ! D147 D(3,15,16,20) -80.1885 estimate D2E/DX2 ! ! D148 D(7,15,16,4) -25.266 estimate D2E/DX2 ! ! D149 D(7,15,16,5) 0.2791 estimate D2E/DX2 ! ! D150 D(7,15,16,6) 29.3054 estimate D2E/DX2 ! ! D151 D(7,15,16,11) 0.0006 estimate D2E/DX2 ! ! D152 D(7,15,16,12) 51.705 estimate D2E/DX2 ! ! D153 D(7,15,16,18) 98.5471 estimate D2E/DX2 ! ! D154 D(7,15,16,20) -105.4544 estimate D2E/DX2 ! ! D155 D(9,15,16,4) -76.9726 estimate D2E/DX2 ! ! D156 D(9,15,16,5) -51.4275 estimate D2E/DX2 ! ! D157 D(9,15,16,6) -22.4013 estimate D2E/DX2 ! ! D158 D(9,15,16,11) -51.7061 estimate D2E/DX2 ! ! D159 D(9,15,16,12) -0.0016 estimate D2E/DX2 ! ! D160 D(9,15,16,18) 46.8404 estimate D2E/DX2 ! ! D161 D(9,15,16,20) -157.161 estimate D2E/DX2 ! ! D162 D(17,15,16,4) -123.828 estimate D2E/DX2 ! ! D163 D(17,15,16,5) -98.2829 estimate D2E/DX2 ! ! D164 D(17,15,16,6) -69.2566 estimate D2E/DX2 ! ! D165 D(17,15,16,11) -98.5614 estimate D2E/DX2 ! ! D166 D(17,15,16,12) -46.857 estimate D2E/DX2 ! ! D167 D(17,15,16,18) -0.0149 estimate D2E/DX2 ! ! D168 D(17,15,16,20) 155.9836 estimate D2E/DX2 ! ! D169 D(19,15,16,4) 80.1888 estimate D2E/DX2 ! ! D170 D(19,15,16,5) 105.7339 estimate D2E/DX2 ! ! D171 D(19,15,16,6) 134.7601 estimate D2E/DX2 ! ! D172 D(19,15,16,11) 105.4553 estimate D2E/DX2 ! ! D173 D(19,15,16,12) 157.1598 estimate D2E/DX2 ! ! D174 D(19,15,16,18) -155.9982 estimate D2E/DX2 ! ! D175 D(19,15,16,20) 0.0004 estimate D2E/DX2 ! ! D176 D(1,15,19,22) -73.0937 estimate D2E/DX2 ! ! D177 D(1,15,19,23) 107.877 estimate D2E/DX2 ! ! D178 D(3,15,19,22) -93.8819 estimate D2E/DX2 ! ! D179 D(3,15,19,23) 87.0887 estimate D2E/DX2 ! ! D180 D(7,15,19,22) -46.3511 estimate D2E/DX2 ! ! D181 D(7,15,19,23) 134.6195 estimate D2E/DX2 ! ! D182 D(9,15,19,22) -43.0503 estimate D2E/DX2 ! ! D183 D(9,15,19,23) 137.9204 estimate D2E/DX2 ! ! D184 D(16,15,19,22) 178.8817 estimate D2E/DX2 ! ! D185 D(16,15,19,23) -0.1477 estimate D2E/DX2 ! ! D186 D(17,15,19,22) 21.012 estimate D2E/DX2 ! ! D187 D(17,15,19,23) -158.0174 estimate D2E/DX2 ! ! D188 D(4,16,20,21) 93.8813 estimate D2E/DX2 ! ! D189 D(4,16,20,23) -87.0741 estimate D2E/DX2 ! ! D190 D(6,16,20,21) 73.0878 estimate D2E/DX2 ! ! D191 D(6,16,20,23) -107.8676 estimate D2E/DX2 ! ! D192 D(11,16,20,21) 46.352 estimate D2E/DX2 ! ! D193 D(11,16,20,23) -134.6034 estimate D2E/DX2 ! ! D194 D(12,16,20,21) 43.0435 estimate D2E/DX2 ! ! D195 D(12,16,20,23) -137.9118 estimate D2E/DX2 ! ! D196 D(15,16,20,21) -178.8976 estimate D2E/DX2 ! ! D197 D(15,16,20,23) 0.147 estimate D2E/DX2 ! ! D198 D(18,16,20,21) -21.0265 estimate D2E/DX2 ! ! D199 D(18,16,20,23) 158.0181 estimate D2E/DX2 ! ! D200 D(2,19,23,20) 54.0151 estimate D2E/DX2 ! ! D201 D(15,19,23,20) 0.2391 estimate D2E/DX2 ! ! D202 D(22,19,23,20) -178.9926 estimate D2E/DX2 ! ! D203 D(5,20,23,19) -54.0115 estimate D2E/DX2 ! ! D204 D(16,20,23,19) -0.2388 estimate D2E/DX2 ! ! D205 D(21,20,23,19) 179.0051 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404147 0.760976 -0.504937 2 6 0 -1.316318 1.362814 0.315355 3 6 0 -0.821933 0.705238 1.423345 4 6 0 -0.821641 -0.705084 1.423308 5 6 0 -1.315983 -1.362919 0.315497 6 6 0 -2.403927 -0.761539 -0.504898 7 1 0 -1.166523 2.449005 0.200210 8 1 0 -3.381823 1.127654 -0.082129 9 1 0 -2.352594 1.143825 -1.558818 10 1 0 -0.283516 -1.249357 2.214529 11 1 0 -1.166069 -2.449119 0.200643 12 1 0 -2.352411 -1.144486 -1.558760 13 1 0 -3.381587 -1.128493 -0.082263 14 1 0 -0.284216 1.249756 2.214662 15 6 0 0.282555 0.697151 -1.041295 16 6 0 0.282816 -0.697329 -1.041278 17 1 0 -0.177790 1.360389 -1.776857 18 1 0 -0.177614 -1.360379 -1.776927 19 6 0 1.463599 1.139082 -0.246124 20 6 0 1.463922 -1.138946 -0.246153 21 8 0 1.942071 -2.220175 0.055564 22 8 0 1.941416 2.220547 0.055316 23 8 0 2.150324 0.000194 0.220219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489449 0.000000 3 C 2.494950 1.380023 0.000000 4 C 2.893404 2.397596 1.410322 0.000000 5 C 2.523517 2.725732 2.397642 1.379988 0.000000 6 C 1.522515 2.523605 2.893486 2.494954 1.489405 7 H 2.208707 1.102501 2.157666 3.400469 3.816594 8 H 1.126530 2.116508 2.999654 3.489958 3.260177 9 H 1.122451 2.152753 3.380618 3.828232 3.297178 10 H 3.991743 3.390720 2.176306 1.100837 2.164535 11 H 3.512177 3.816616 3.400500 2.157591 1.102495 12 H 2.178074 3.297324 3.828419 3.380689 2.152843 13 H 2.168902 3.260375 3.490165 2.999891 2.116574 14 H 3.482704 2.164575 1.100827 2.176342 3.390787 15 C 2.740460 2.200000 2.700817 3.042989 2.939404 16 C 3.103882 2.939705 3.043358 2.700753 2.200000 17 H 2.633200 2.381932 3.329480 3.862872 3.617987 18 H 3.327996 3.618020 3.863116 3.329518 2.382043 19 C 3.894792 2.844864 2.863390 3.377910 3.781732 20 C 4.317248 3.782040 3.378368 2.863413 2.844905 21 O 5.300098 4.849990 4.250716 3.435743 3.378960 22 O 4.618241 3.378781 3.435661 4.250318 4.849698 23 O 4.674168 3.726042 3.283125 3.282897 3.725914 6 7 8 9 10 6 C 0.000000 7 H 3.512255 0.000000 8 H 2.168886 2.594848 0.000000 9 H 2.178026 2.490871 1.800052 0.000000 10 H 3.482728 4.302914 4.530379 4.924079 0.000000 11 H 2.208620 4.898123 4.216969 4.172863 2.504809 12 H 1.122465 4.172946 2.898750 2.288311 4.304537 13 H 1.126540 4.217202 2.256147 2.898701 3.858485 14 H 3.991802 2.504931 3.858150 4.304481 2.499113 15 C 3.103657 2.590396 3.812217 2.722380 3.835326 16 C 2.740514 3.679850 4.204772 3.256237 3.350484 17 H 3.328085 2.464035 3.632093 2.196409 4.770023 18 H 2.633086 4.404363 4.396545 3.324025 3.994405 19 C 4.317069 2.971978 4.848210 4.035655 3.848619 20 C 3.894822 4.471227 5.352160 4.636801 3.020047 21 O 4.618381 5.611196 6.290530 5.689189 3.249131 22 O 5.299876 3.119691 5.436008 4.712036 4.653253 23 O 4.674103 4.122930 5.653957 4.974850 3.385591 11 12 13 14 15 11 H 0.000000 12 H 2.490977 0.000000 13 H 2.594726 1.799861 0.000000 14 H 4.302977 4.924280 4.530523 0.000000 15 C 3.679665 3.256139 4.204599 3.350799 0.000000 16 C 2.590444 2.722527 3.812277 3.835858 1.394481 17 H 4.404492 3.324296 4.396646 3.994469 1.092178 18 H 2.464382 2.196349 3.631955 4.770425 2.233012 19 C 4.471011 4.636769 5.352062 3.020360 1.490793 20 C 2.972042 4.035760 4.848290 3.849349 2.323603 21 O 3.119936 4.712295 5.436184 4.653867 3.530990 22 O 5.611004 5.689081 6.290418 3.249407 2.505017 23 O 4.122861 4.974905 5.653978 3.386177 2.359180 16 17 18 19 20 16 C 0.000000 17 H 2.233257 0.000000 18 H 1.092159 2.720768 0.000000 19 C 2.323559 2.255277 3.359203 0.000000 20 C 1.490724 3.359307 2.255425 2.278028 0.000000 21 O 2.505045 4.546649 2.930928 3.406547 1.220130 22 O 3.530931 2.930489 4.546475 1.220140 3.406623 23 O 2.359131 3.355377 3.355450 1.409303 1.409358 21 22 23 21 O 0.000000 22 O 4.440722 0.000000 23 O 2.236184 2.236248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.404147 0.760976 -0.504937 2 6 0 -1.316318 1.362814 0.315355 3 6 0 -0.821933 0.705238 1.423345 4 6 0 -0.821641 -0.705084 1.423308 5 6 0 -1.315983 -1.362919 0.315497 6 6 0 -2.403927 -0.761539 -0.504898 7 1 0 -1.166523 2.449005 0.200210 8 1 0 -3.381823 1.127654 -0.082129 9 1 0 -2.352594 1.143825 -1.558818 10 1 0 -0.283516 -1.249357 2.214529 11 1 0 -1.166069 -2.449119 0.200643 12 1 0 -2.352411 -1.144486 -1.558760 13 1 0 -3.381587 -1.128493 -0.082263 14 1 0 -0.284216 1.249756 2.214662 15 6 0 0.282555 0.697151 -1.041295 16 6 0 0.282816 -0.697329 -1.041278 17 1 0 -0.177790 1.360389 -1.776857 18 1 0 -0.177614 -1.360379 -1.776927 19 6 0 1.463599 1.139082 -0.246124 20 6 0 1.463922 -1.138946 -0.246153 21 8 0 1.942071 -2.220175 0.055564 22 8 0 1.941416 2.220547 0.055316 23 8 0 2.150324 0.000194 0.220219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581802 0.8608384 0.6515868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8670572759 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523880591020E-01 A.U. after 16 cycles Convg = 0.9142D-08 -V/T = 0.9989 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55510 -1.45834 -1.44324 -1.36895 -1.23471 Alpha occ. eigenvalues -- -1.19128 -1.18538 -0.97058 -0.89562 -0.86705 Alpha occ. eigenvalues -- -0.83318 -0.81398 -0.68210 -0.66110 -0.64649 Alpha occ. eigenvalues -- -0.64450 -0.63031 -0.60004 -0.58855 -0.57214 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47833 -0.47231 -0.45794 -0.45413 -0.44482 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37133 -0.34392 Alpha virt. eigenvalues -- -0.03720 -0.01908 0.03060 0.05419 0.06700 Alpha virt. eigenvalues -- 0.06767 0.09044 0.10408 0.11490 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13843 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15494 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19600 0.22728 0.23051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138262 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.099779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149965 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.099752 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861439 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.911480 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847831 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861452 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900420 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847829 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198818 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198812 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822567 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822580 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678403 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678348 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261936 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261972 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258244 Mulliken atomic charges: 1 1 C -0.138262 2 C -0.099779 3 C -0.149944 4 C -0.149965 5 C -0.099752 6 C -0.138275 7 H 0.138561 8 H 0.099589 9 H 0.088520 10 H 0.152169 11 H 0.138548 12 H 0.088520 13 H 0.099580 14 H 0.152171 15 C -0.198818 16 C -0.198812 17 H 0.177433 18 H 0.177420 19 C 0.321597 20 C 0.321652 21 O -0.261936 22 O -0.261972 23 O -0.258244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049847 2 C 0.038782 3 C 0.002226 4 C 0.002204 5 C 0.038796 6 C 0.049825 15 C -0.021385 16 C -0.021392 19 C 0.321597 20 C 0.321652 21 O -0.261936 22 O -0.261972 23 O -0.258244 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6438 Y= -0.0009 Z= -2.0376 Tot= 6.0003 N-N= 4.688670572759D+02 E-N=-8.398728248606D+02 KE=-4.712749223613D+01 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 -0.000027141 -0.000031298 0.000024684 2 6 -0.008152561 0.003375072 0.007002840 3 6 -0.000016797 0.000056244 -0.000062144 4 6 -0.000020636 -0.000043049 -0.000007255 5 6 -0.008149161 -0.003419158 0.006988447 6 6 -0.000067690 0.000046979 0.000011523 7 1 -0.000020351 0.000000422 -0.000002267 8 1 0.000009666 0.000004500 -0.000013461 9 1 0.000004750 0.000006203 -0.000013105 10 1 0.000001027 0.000010746 -0.000002528 11 1 -0.000009234 -0.000008276 -0.000010415 12 1 0.000028669 0.000000254 -0.000008634 13 1 0.000016451 0.000000175 0.000005277 14 1 0.000009486 -0.000011715 -0.000004546 15 6 0.008252979 -0.003386731 -0.006920824 16 6 0.008173317 0.003433895 -0.006963589 17 1 -0.000001464 -0.000021659 -0.000008148 18 1 0.000009744 -0.000017323 -0.000004818 19 6 -0.000047620 -0.000015148 -0.000032357 20 6 -0.000028496 0.000046298 0.000008302 21 8 0.000012092 -0.000018285 -0.000000897 22 8 0.000014732 -0.000002537 0.000013012 23 8 0.000008240 -0.000005606 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.008252979 RMS 0.002714504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002599313 RMS 0.000410550 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006728 RMS(Int)= 0.00023794 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404160 0.761020 -0.504878 2 6 0 -1.316567 1.362951 0.315576 3 6 0 -0.822047 0.705348 1.423439 4 6 0 -0.821669 -0.705039 1.423308 5 6 0 -1.315948 -1.362915 0.315472 6 6 0 -2.403889 -0.761530 -0.504914 7 1 0 -1.166693 2.448983 0.200369 8 1 0 -3.381847 1.127684 -0.082083 9 1 0 -2.352540 1.143841 -1.558814 10 1 0 -0.283534 -1.249318 2.214518 11 1 0 -1.166004 -2.449113 0.200614 12 1 0 -2.352336 -1.144475 -1.558784 13 1 0 -3.381562 -1.128452 -0.082284 14 1 0 -0.284328 1.249890 2.214738 15 6 0 0.282701 0.697032 -1.041400 16 6 0 0.282899 -0.697369 -1.041336 17 1 0 -0.177660 1.360264 -1.776835 18 1 0 -0.177554 -1.360405 -1.776942 19 6 0 1.463596 1.139006 -0.246218 20 6 0 1.463961 -1.138992 -0.246217 21 8 0 1.942085 -2.220226 0.055524 22 8 0 1.941363 2.220492 0.055227 23 8 0 2.150343 0.000129 0.220127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489404 0.000000 3 C 2.494913 1.379983 0.000000 4 C 2.893355 2.397619 1.410386 0.000000 5 C 2.523545 2.725866 2.397758 1.380005 0.000000 6 C 1.522551 2.523667 2.893528 2.494925 1.489400 7 H 2.208601 1.102361 2.157532 3.400364 3.816555 8 H 1.126530 2.116333 2.999591 3.489926 3.260226 9 H 1.122497 2.152810 3.380610 3.828182 3.297165 10 H 3.991695 3.390736 2.176355 1.100837 2.164523 11 H 3.512223 3.816769 3.400623 2.157625 1.102499 12 H 2.178145 3.297458 3.828483 3.380668 2.152824 13 H 2.168871 3.260304 3.490149 2.999856 2.116587 14 H 3.482670 2.164513 1.100827 2.176429 3.390900 15 C 2.740652 2.200567 2.701105 3.043061 2.939415 16 C 3.104025 2.940140 3.043622 2.700852 2.200043 17 H 2.633300 2.382289 3.329550 3.862789 3.617893 18 H 3.328118 3.618378 3.863308 3.329563 2.382046 19 C 3.894781 2.845185 2.863560 3.377907 3.781663 20 C 4.317327 3.782416 3.378635 2.863518 2.844914 21 O 5.300163 4.850320 4.250953 3.435835 3.378955 22 O 4.618154 3.378945 3.435710 4.250262 4.849599 23 O 4.674194 3.726374 3.283352 3.282951 3.725877 6 7 8 9 10 6 C 0.000000 7 H 3.512189 0.000000 8 H 2.168945 2.594710 0.000000 9 H 2.178022 2.490855 1.800130 0.000000 10 H 3.482693 4.302813 4.530349 4.924026 0.000000 11 H 2.208634 4.898096 4.217032 4.172862 2.504809 12 H 1.122473 4.172926 2.898835 2.288316 4.304502 13 H 1.126540 4.217058 2.256136 2.898679 3.858456 14 H 3.991849 2.504810 3.858101 4.304468 2.499209 15 C 3.103705 2.590766 3.812436 2.722472 3.835349 16 C 2.740564 3.680038 4.204920 3.256283 3.350534 17 H 3.328046 2.464311 3.632230 2.196469 4.769908 18 H 2.633111 4.404497 4.396661 3.324063 3.994412 19 C 4.316990 2.972188 4.848236 4.035571 3.848607 20 C 3.894825 4.471392 5.352254 4.636801 3.020120 21 O 4.618373 5.611328 6.290604 5.689186 3.249199 22 O 5.299758 3.119822 5.435959 4.711891 4.653202 23 O 4.674060 4.123106 5.654011 4.974804 3.385627 11 12 13 14 15 11 H 0.000000 12 H 2.490973 0.000000 13 H 2.594778 1.799893 0.000000 14 H 4.303101 4.924338 4.530527 0.000000 15 C 3.679616 3.256110 4.204654 3.351061 0.000000 16 C 2.590438 2.722521 3.812333 3.836089 1.394401 17 H 4.404371 3.324226 4.396612 3.994523 1.092096 18 H 2.464356 2.196337 3.631988 4.770593 2.232914 19 C 4.470912 4.636643 5.351990 3.020569 1.490694 20 C 2.972001 4.035714 4.848307 3.849620 2.323505 21 O 3.119881 4.712248 5.436191 4.654120 3.530891 22 O 5.610890 5.688927 6.290299 3.249501 2.504932 23 O 4.122782 4.974813 5.653947 3.386444 2.359070 16 17 18 19 20 16 C 0.000000 17 H 2.233143 0.000000 18 H 1.092131 2.720670 0.000000 19 C 2.323475 2.255098 3.359100 0.000000 20 C 1.490689 3.359166 2.255375 2.277998 0.000000 21 O 2.505014 4.546512 2.930886 3.406529 1.220130 22 O 3.530846 2.930308 4.546370 1.220140 3.406599 23 O 2.359055 3.355208 3.355361 1.409305 1.409324 21 22 23 21 O 0.000000 22 O 4.440719 0.000000 23 O 2.236167 2.236264 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.404246 0.760743 -0.504862 2 6 0 -1.316725 1.362804 0.315592 3 6 0 -0.822126 0.705259 1.423455 4 6 0 -0.821580 -0.705127 1.423324 5 6 0 -1.315781 -1.363062 0.315488 6 6 0 -2.403793 -0.761808 -0.504899 7 1 0 -1.166980 2.448853 0.200385 8 1 0 -3.381977 1.127290 -0.082067 9 1 0 -2.352672 1.143570 -1.558799 10 1 0 -0.283380 -1.249343 2.214533 11 1 0 -1.165707 -2.449243 0.200630 12 1 0 -2.352195 -1.144746 -1.558768 13 1 0 -3.381422 -1.128845 -0.082268 14 1 0 -0.284472 1.249866 2.214754 15 6 0 0.282623 0.697075 -1.041384 16 6 0 0.282987 -0.697326 -1.041320 17 1 0 -0.177817 1.360252 -1.776819 18 1 0 -0.177387 -1.360417 -1.776927 19 6 0 1.463466 1.139190 -0.246202 20 6 0 1.464102 -1.138809 -0.246201 21 8 0 1.942354 -2.219986 0.055540 22 8 0 1.941104 2.220733 0.055243 23 8 0 2.150348 0.000394 0.220143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581442 0.8608113 0.6515750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8642967120 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.524010192316E-01 A.U. after 10 cycles Convg = 0.7397D-08 -V/T = 0.9989 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 -0.000039789 -0.000051499 -0.000014855 2 6 -0.008138537 0.003282528 0.007038933 3 6 -0.000026889 0.000047957 -0.000096051 4 6 -0.000036507 -0.000072350 -0.000055947 5 6 -0.008167934 -0.003386218 0.007080805 6 6 -0.000063205 0.000069963 0.000010338 7 1 -0.000011546 0.000090083 -0.000013223 8 1 -0.000000624 -0.000002676 -0.000024641 9 1 0.000003816 0.000003787 0.000017756 10 1 0.000004934 0.000015186 -0.000003858 11 1 -0.000007740 -0.000002180 -0.000009751 12 1 0.000024495 0.000008352 -0.000003342 13 1 0.000018977 -0.000005452 0.000003329 14 1 0.000011879 -0.000021504 -0.000002135 15 6 0.008238401 -0.003401875 -0.006951439 16 6 0.008181397 0.003440660 -0.007009346 17 1 -0.000044605 0.000013251 -0.000032454 18 1 -0.000009167 -0.000034946 -0.000012260 19 6 -0.000006449 0.000016440 0.000001440 20 6 -0.000010968 0.000008816 0.000034906 21 8 0.000014435 -0.000022155 -0.000001873 22 8 0.000021016 -0.000002782 0.000017080 23 8 0.000044610 0.000006614 0.000026589 ------------------------------------------------------------------- Cartesian Forces: Max 0.008238401 RMS 0.002720308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002591104 RMS 0.000409939 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006683 RMS(Int)= 0.00023813 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404108 0.760966 -0.504954 2 6 0 -1.316284 1.362811 0.315330 3 6 0 -0.821961 0.705194 1.423346 4 6 0 -0.821753 -0.705192 1.423403 5 6 0 -1.316230 -1.363052 0.315719 6 6 0 -2.403941 -0.761584 -0.504839 7 1 0 -1.166458 2.449000 0.200181 8 1 0 -3.381798 1.127612 -0.082149 9 1 0 -2.352519 1.143813 -1.558843 10 1 0 -0.283626 -1.249490 2.214605 11 1 0 -1.166239 -2.449095 0.200802 12 1 0 -2.352359 -1.144505 -1.558756 13 1 0 -3.381611 -1.128524 -0.082218 14 1 0 -0.284233 1.249718 2.214651 15 6 0 0.282638 0.697190 -1.041353 16 6 0 0.282961 -0.697212 -1.041382 17 1 0 -0.177729 1.360416 -1.776870 18 1 0 -0.177488 -1.360251 -1.776915 19 6 0 1.463638 1.139128 -0.246187 20 6 0 1.463919 -1.138871 -0.246245 21 8 0 1.942019 -2.220121 0.055477 22 8 0 1.941429 2.220598 0.055276 23 8 0 2.150343 0.000258 0.220128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489444 0.000000 3 C 2.494923 1.380041 0.000000 4 C 2.893445 2.397711 1.410386 0.000000 5 C 2.523576 2.725863 2.397661 1.379946 0.000000 6 C 1.522551 2.523635 2.893440 2.494918 1.489360 7 H 2.208722 1.102504 2.157700 3.400591 3.816742 8 H 1.126530 2.116520 2.999620 3.489941 3.260104 9 H 1.122459 2.152735 3.380598 3.828295 3.297309 10 H 3.991789 3.390832 2.176393 1.100837 2.164471 11 H 3.512108 3.816576 3.400394 2.157457 1.102358 12 H 2.178072 3.297314 3.828372 3.380683 2.152901 13 H 2.168961 3.260425 3.490137 2.999830 2.116402 14 H 3.482671 2.164564 1.100827 2.176390 3.390800 15 C 2.740511 2.200043 2.700915 3.043251 2.939834 16 C 3.103930 2.939718 3.043431 2.701040 2.200564 17 H 2.633226 2.381935 3.329524 3.863062 3.618341 18 H 3.327955 3.617928 3.863039 3.329596 2.382406 19 C 3.894795 2.844873 2.863495 3.378174 3.782104 20 C 4.317169 3.781971 3.378366 2.863581 2.845223 21 O 5.299980 4.849892 4.250661 3.435792 3.379124 22 O 4.618233 3.378775 3.435752 4.250552 4.850023 23 O 4.674125 3.726005 3.283178 3.283121 3.726243 6 7 8 9 10 6 C 0.000000 7 H 3.512303 0.000000 8 H 2.168856 2.594901 0.000000 9 H 2.178097 2.490867 1.800084 0.000000 10 H 3.482695 4.303037 4.530382 4.924137 0.000000 11 H 2.208513 4.898095 4.216823 4.172840 2.504687 12 H 1.122510 4.172948 2.898729 2.288317 4.304524 13 H 1.126540 4.217266 2.256136 2.898787 3.858438 14 H 3.991757 2.504932 3.858122 4.304448 2.499208 15 C 3.103801 2.590391 3.812273 2.722374 3.835555 16 C 2.740706 3.679802 4.204827 3.256208 3.350744 17 H 3.328208 2.464007 3.632125 2.196398 4.770189 18 H 2.633186 4.404243 4.396509 3.323950 3.994467 19 C 4.317149 2.971938 4.848226 4.035609 3.848887 20 C 3.894812 4.471129 5.352088 4.636675 3.020254 21 O 4.618295 5.611083 6.290412 5.689036 3.249224 22 O 5.299942 3.119636 5.436014 4.711989 4.653503 23 O 4.674130 4.122851 5.653926 4.974758 3.385855 11 12 13 14 15 11 H 0.000000 12 H 2.490960 0.000000 13 H 2.594587 1.799939 0.000000 14 H 4.302875 4.924230 4.530496 0.000000 15 C 3.679851 3.256187 4.204747 3.350849 0.000000 16 C 2.590810 2.722620 3.812495 3.835882 1.394402 17 H 4.404624 3.324337 4.396764 3.994476 1.092150 18 H 2.464665 2.196406 3.632093 4.770317 2.232897 19 C 4.471174 4.636771 5.352156 3.020432 1.490758 20 C 2.972250 4.035677 4.848317 3.849338 2.323519 21 O 3.120067 4.712152 5.436137 4.653817 3.530904 22 O 5.611133 5.689080 6.290492 3.249474 2.504986 23 O 4.123035 4.974860 5.654033 3.386212 2.359104 16 17 18 19 20 16 C 0.000000 17 H 2.233162 0.000000 18 H 1.092083 2.720667 0.000000 19 C 2.323462 2.255226 3.359065 0.000000 20 C 1.490626 3.359205 2.255256 2.277999 0.000000 21 O 2.504960 4.546545 2.930759 3.406523 1.220130 22 O 3.530834 2.930445 4.546341 1.220140 3.406606 23 O 2.359022 3.355287 3.355289 1.409269 1.409360 21 22 23 21 O 0.000000 22 O 4.440719 0.000000 23 O 2.236200 2.236231 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.404014 0.761241 -0.504938 2 6 0 -1.316118 1.362957 0.315345 3 6 0 -0.821873 0.705282 1.423361 4 6 0 -0.821832 -0.705104 1.423418 5 6 0 -1.316387 -1.362905 0.315734 6 6 0 -2.404026 -0.761309 -0.504824 7 1 0 -1.166163 2.449129 0.200197 8 1 0 -3.381660 1.128003 -0.082134 9 1 0 -2.352379 1.144082 -1.558827 10 1 0 -0.283769 -1.249466 2.214620 11 1 0 -1.166524 -2.448966 0.200818 12 1 0 -2.352489 -1.144235 -1.558741 13 1 0 -3.381740 -1.128133 -0.082203 14 1 0 -0.284081 1.249743 2.214666 15 6 0 0.282725 0.697148 -1.041338 16 6 0 0.282884 -0.697254 -1.041366 17 1 0 -0.177563 1.360428 -1.776855 18 1 0 -0.177644 -1.360239 -1.776900 19 6 0 1.463778 1.138946 -0.246172 20 6 0 1.463789 -1.139053 -0.246230 21 8 0 1.941761 -2.220359 0.055492 22 8 0 1.941697 2.220360 0.055292 23 8 0 2.150348 -0.000005 0.220144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581444 0.8608114 0.6515751 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8642995341 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.524009515429E-01 A.U. after 10 cycles Convg = 0.3052D-08 -V/T = 0.9989 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 -0.000022668 -0.000053751 0.000023464 2 6 -0.008171311 0.003341168 0.007094980 3 6 -0.000032770 0.000086583 -0.000111000 4 6 -0.000030086 -0.000034012 -0.000039352 5 6 -0.008136117 -0.003330544 0.007021615 6 6 -0.000079765 0.000067917 -0.000027064 7 1 -0.000018908 -0.000005404 -0.000001680 8 1 0.000012183 0.000010105 -0.000015405 9 1 0.000000622 -0.000001832 -0.000007773 10 1 0.000003459 0.000020504 -0.000000045 11 1 -0.000000442 -0.000096651 -0.000021097 12 1 0.000027870 0.000002696 0.000022077 13 1 0.000006292 0.000007336 -0.000005817 14 1 0.000013348 -0.000016083 -0.000005905 15 6 0.008261291 -0.003393230 -0.006966044 16 6 0.008157140 0.003448100 -0.006996444 17 1 -0.000020326 -0.000004327 -0.000015617 18 1 -0.000031428 -0.000050626 -0.000026122 19 6 -0.000030382 0.000022066 -0.000005912 20 6 0.000012224 0.000014567 0.000041501 21 8 0.000018333 -0.000018009 0.000003187 22 8 0.000017094 0.000001302 0.000012041 23 8 0.000044346 -0.000017874 0.000026414 ------------------------------------------------------------------- Cartesian Forces: Max 0.008261291 RMS 0.002720287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002604897 RMS 0.000409989 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01753 0.00762 0.00891 0.00901 0.01395 Eigenvalues --- 0.01408 0.01837 0.01895 0.02321 0.02419 Eigenvalues --- 0.02446 0.03056 0.03123 0.03419 0.03517 Eigenvalues --- 0.03638 0.03672 0.03890 0.04088 0.04300 Eigenvalues --- 0.04476 0.04808 0.04993 0.05558 0.05745 Eigenvalues --- 0.06513 0.06757 0.07141 0.07377 0.07905 Eigenvalues --- 0.08089 0.08590 0.09235 0.09263 0.10795 Eigenvalues --- 0.12012 0.12447 0.12526 0.14498 0.15291 Eigenvalues --- 0.15832 0.16773 0.17341 0.22288 0.22606 Eigenvalues --- 0.24486 0.25250 0.25782 0.26315 0.27262 Eigenvalues --- 0.27474 0.30500 0.30910 0.30911 0.31339 Eigenvalues --- 0.33408 0.33590 0.33593 0.37141 0.40687 Eigenvalues --- 0.43041 0.95322 0.95326 Eigenvectors required to have negative eigenvalues: R9 R20 R11 R27 R22 1 0.32313 0.31752 0.22534 0.22331 0.22010 R29 R10 R21 R14 R17 1 0.21982 0.18980 0.18738 0.16663 0.16553 RFO step: Lambda0=2.595069824D-03 Lambda=-6.83538751D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817523 RMS(Int)= 0.00020882 Iteration 2 RMS(Cart)= 0.00011911 RMS(Int)= 0.00012797 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81465 -0.00021 0.00000 0.00147 0.00166 2.81631 R2 2.87714 0.00028 0.00000 0.00290 0.00300 2.88014 R3 2.12883 -0.00001 0.00000 -0.00046 -0.00046 2.12838 R4 2.12113 0.00024 0.00000 0.00244 0.00237 2.12349 R5 5.17872 0.00104 0.00000 -0.04575 -0.04580 5.13292 R6 4.97603 0.00054 0.00000 -0.00781 -0.00775 4.96827 R7 2.60787 -0.00013 0.00000 0.02396 0.02384 2.63171 R8 2.08342 -0.00058 0.00000 0.00134 0.00127 2.08469 R9 4.15740 0.00260 0.00000 -0.11528 -0.11542 4.04198 R10 4.50120 0.00154 0.00000 -0.06270 -0.06267 4.43853 R11 5.37601 0.00139 0.00000 -0.08092 -0.08110 5.29491 R12 2.66512 0.00056 0.00000 -0.01341 -0.01332 2.65180 R13 2.08026 0.00000 0.00000 0.00095 0.00095 2.08121 R14 5.10380 0.00163 0.00000 -0.05531 -0.05510 5.04870 R15 2.60780 -0.00013 0.00000 0.02379 0.02365 2.63145 R16 2.08028 -0.00001 0.00000 0.00092 0.00092 2.08120 R17 5.10368 0.00164 0.00000 -0.05307 -0.05287 5.05082 R18 2.81457 -0.00020 0.00000 0.00151 0.00164 2.81621 R19 2.08341 -0.00057 0.00000 0.00131 0.00123 2.08465 R20 4.15740 0.00259 0.00000 -0.10872 -0.10884 4.04856 R21 4.50141 0.00157 0.00000 -0.05851 -0.05849 4.44292 R22 5.37609 0.00139 0.00000 -0.07591 -0.07609 5.30000 R23 2.12115 0.00023 0.00000 0.00258 0.00250 2.12365 R24 2.12885 -0.00001 0.00000 -0.00046 -0.00046 2.12839 R25 5.17882 0.00104 0.00000 -0.04447 -0.04451 5.13431 R26 4.97581 0.00054 0.00000 -0.00704 -0.00699 4.96882 R27 4.89514 0.00155 0.00000 -0.08223 -0.08219 4.81295 R28 5.14455 0.00037 0.00000 -0.01434 -0.01431 5.13025 R29 4.89523 0.00154 0.00000 -0.07713 -0.07710 4.81812 R30 5.14483 0.00036 0.00000 -0.01430 -0.01425 5.13058 R31 2.63519 -0.00069 0.00000 0.01594 0.01590 2.65108 R32 2.06392 -0.00047 0.00000 -0.00050 -0.00043 2.06349 R33 2.81719 -0.00059 0.00000 -0.01386 -0.01380 2.80339 R34 2.06388 -0.00044 0.00000 -0.00025 -0.00019 2.06369 R35 2.81706 -0.00058 0.00000 -0.01358 -0.01352 2.80354 R36 2.30573 0.00001 0.00000 -0.00077 -0.00077 2.30496 R37 2.66320 -0.00014 0.00000 -0.00803 -0.00815 2.65505 R38 2.30571 0.00002 0.00000 -0.00075 -0.00075 2.30496 R39 2.66330 -0.00015 0.00000 -0.00813 -0.00825 2.65505 A1 1.98662 0.00020 0.00000 -0.00630 -0.00649 1.98013 A2 1.87091 -0.00035 0.00000 0.00786 0.00787 1.87877 A3 1.92381 0.00012 0.00000 -0.00824 -0.00809 1.91572 A4 1.90245 -0.00010 0.00000 0.00866 0.00847 1.91092 A5 1.91888 -0.00010 0.00000 0.00158 0.00151 1.92039 A6 1.54737 -0.00009 0.00000 0.00137 0.00136 1.54873 A7 1.80033 -0.00014 0.00000 -0.00109 -0.00122 1.79911 A8 1.85587 0.00023 0.00000 -0.00296 -0.00272 1.85315 A9 2.77035 0.00026 0.00000 -0.01725 -0.01728 2.75307 A10 2.56987 0.00024 0.00000 -0.00534 -0.00512 2.56475 A11 0.96429 -0.00011 0.00000 0.00839 0.00847 0.97276 A12 2.10747 0.00000 0.00000 -0.00558 -0.00617 2.10131 A13 2.02618 0.00020 0.00000 -0.00658 -0.00700 2.01918 A14 2.18121 -0.00071 0.00000 0.02718 0.02737 2.20858 A15 2.09974 0.00013 0.00000 -0.00417 -0.00453 2.09521 A16 2.13353 -0.00055 0.00000 0.02190 0.02191 2.15544 A17 1.33967 -0.00002 0.00000 0.01030 0.01022 1.34989 A18 1.41448 -0.00007 0.00000 0.00623 0.00629 1.42077 A19 1.49482 -0.00020 0.00000 0.00905 0.00904 1.50387 A20 0.87563 -0.00050 0.00000 0.01039 0.01047 0.88610 A21 2.06752 0.00015 0.00000 -0.00814 -0.00821 2.05931 A22 2.11348 -0.00020 0.00000 0.00023 0.00041 2.11389 A23 2.08813 0.00007 0.00000 0.00660 0.00648 2.09460 A24 1.56769 -0.00012 0.00000 0.00360 0.00361 1.57131 A25 2.04621 -0.00017 0.00000 0.00979 0.00971 2.05592 A26 2.06763 0.00014 0.00000 -0.00778 -0.00786 2.05977 A27 2.08806 0.00008 0.00000 0.00648 0.00637 2.09443 A28 1.56803 -0.00012 0.00000 0.00209 0.00211 1.57014 A29 2.11345 -0.00020 0.00000 -0.00001 0.00016 2.11361 A30 2.04588 -0.00017 0.00000 0.00989 0.00982 2.05569 A31 2.10757 0.00000 0.00000 -0.00534 -0.00586 2.10172 A32 2.09968 0.00013 0.00000 -0.00370 -0.00401 2.09567 A33 2.13349 -0.00054 0.00000 0.01985 0.01985 2.15334 A34 1.33966 -0.00001 0.00000 0.00917 0.00910 1.34877 A35 2.02611 0.00019 0.00000 -0.00595 -0.00630 2.01981 A36 2.18124 -0.00071 0.00000 0.02481 0.02498 2.20622 A37 1.41472 -0.00007 0.00000 0.00575 0.00580 1.42053 A38 1.49485 -0.00020 0.00000 0.00883 0.00882 1.50367 A39 0.87567 -0.00049 0.00000 0.00939 0.00946 0.88513 A40 1.98656 0.00019 0.00000 -0.00584 -0.00602 1.98055 A41 1.91893 -0.00010 0.00000 0.00138 0.00132 1.92025 A42 1.90246 -0.00010 0.00000 0.00887 0.00869 1.91116 A43 1.54750 -0.00009 0.00000 0.00074 0.00074 1.54824 A44 1.80035 -0.00015 0.00000 -0.00133 -0.00144 1.79890 A45 1.92397 0.00012 0.00000 -0.00768 -0.00755 1.91642 A46 1.87104 -0.00035 0.00000 0.00667 0.00667 1.87771 A47 1.85556 0.00023 0.00000 -0.00284 -0.00261 1.85295 A48 0.96433 -0.00013 0.00000 0.00806 0.00814 0.97247 A49 2.77034 0.00025 0.00000 -0.01654 -0.01657 2.75377 A50 2.56980 0.00023 0.00000 -0.00537 -0.00516 2.56463 A51 0.95256 -0.00033 0.00000 0.01327 0.01323 0.96580 A52 0.85266 -0.00031 0.00000 0.00981 0.00982 0.86248 A53 1.59427 0.00009 0.00000 -0.00091 -0.00090 1.59337 A54 2.29881 -0.00036 0.00000 0.01740 0.01738 2.31619 A55 0.88163 -0.00015 0.00000 0.00634 0.00624 0.88787 A56 1.87832 0.00003 0.00000 0.00326 0.00326 1.88158 A57 0.83907 -0.00039 0.00000 0.01593 0.01601 0.85509 A58 1.34605 -0.00034 0.00000 0.01633 0.01626 1.36231 A59 1.57386 0.00012 0.00000 -0.00276 -0.00277 1.57108 A60 2.02684 -0.00051 0.00000 0.03201 0.03215 2.05899 A61 1.40640 -0.00001 0.00000 0.00501 0.00499 1.41140 A62 0.97480 -0.00021 0.00000 0.00708 0.00702 0.98182 A63 2.31364 -0.00023 0.00000 0.01061 0.01068 2.32432 A64 1.24117 -0.00014 0.00000 0.01522 0.01526 1.25643 A65 1.55785 -0.00013 0.00000 0.00861 0.00858 1.56643 A66 1.73580 0.00006 0.00000 0.00002 0.00001 1.73581 A67 0.88194 -0.00013 0.00000 0.01170 0.01182 0.89376 A68 2.53151 -0.00035 0.00000 0.01532 0.01519 2.54670 A69 2.22352 0.00012 0.00000 -0.00906 -0.00936 2.21415 A70 1.87160 0.00014 0.00000 -0.00292 -0.00301 1.86859 A71 2.10962 -0.00006 0.00000 -0.00392 -0.00437 2.10525 A72 0.95256 -0.00033 0.00000 0.01296 0.01293 0.96549 A73 0.83905 -0.00038 0.00000 0.01538 0.01546 0.85450 A74 1.34606 -0.00034 0.00000 0.01597 0.01590 1.36196 A75 1.57360 0.00012 0.00000 -0.00293 -0.00295 1.57065 A76 2.02698 -0.00050 0.00000 0.03084 0.03096 2.05794 A77 1.40648 -0.00001 0.00000 0.00482 0.00481 1.41128 A78 0.88163 -0.00015 0.00000 0.00620 0.00611 0.88774 A79 1.87802 0.00003 0.00000 0.00297 0.00298 1.88099 A80 0.85261 -0.00031 0.00000 0.00945 0.00947 0.86207 A81 1.59405 0.00009 0.00000 -0.00120 -0.00120 1.59285 A82 2.29886 -0.00036 0.00000 0.01696 0.01694 2.31580 A83 0.97481 -0.00021 0.00000 0.00684 0.00679 0.98160 A84 2.31332 -0.00023 0.00000 0.00985 0.00992 2.32324 A85 1.24145 -0.00013 0.00000 0.01431 0.01435 1.25580 A86 1.55790 -0.00013 0.00000 0.00848 0.00844 1.56633 A87 1.73560 0.00006 0.00000 -0.00016 -0.00019 1.73542 A88 0.88175 -0.00014 0.00000 0.01172 0.01181 0.89356 A89 2.53155 -0.00035 0.00000 0.01495 0.01482 2.54637 A90 2.22309 0.00011 0.00000 -0.00783 -0.00813 2.21497 A91 1.87171 0.00014 0.00000 -0.00278 -0.00285 1.86886 A92 2.10999 -0.00005 0.00000 -0.00463 -0.00504 2.10495 A93 1.83817 -0.00034 0.00000 0.01233 0.01243 1.85060 A94 2.06508 0.00002 0.00000 0.00026 0.00024 2.06532 A95 2.35289 0.00005 0.00000 -0.00125 -0.00120 2.35169 A96 1.89967 -0.00013 0.00000 0.00115 0.00122 1.90089 A97 2.03052 0.00008 0.00000 0.00010 -0.00002 2.03050 A98 1.83832 -0.00034 0.00000 0.01213 0.01221 1.85053 A99 2.06486 0.00002 0.00000 0.00048 0.00045 2.06531 A100 2.35309 0.00004 0.00000 -0.00124 -0.00119 2.35190 A101 1.89963 -0.00013 0.00000 0.00098 0.00103 1.90066 A102 2.03037 0.00009 0.00000 0.00025 0.00014 2.03051 A103 1.88216 -0.00003 0.00000 0.00351 0.00343 1.88559 D1 -0.51784 0.00072 0.00000 -0.04211 -0.04193 -0.55978 D2 2.95653 -0.00037 0.00000 0.01143 0.01143 2.96796 D3 1.14395 0.00022 0.00000 -0.01407 -0.01411 1.12984 D4 1.58726 0.00047 0.00000 -0.02966 -0.02985 1.55741 D5 -1.22155 -0.00062 0.00000 0.02387 0.02351 -1.19804 D6 -3.03413 -0.00003 0.00000 -0.00162 -0.00203 -3.03616 D7 -2.68312 0.00061 0.00000 -0.03308 -0.03294 -2.71606 D8 0.79126 -0.00048 0.00000 0.02046 0.02042 0.81168 D9 -1.02132 0.00011 0.00000 -0.00504 -0.00512 -1.02644 D10 0.00007 0.00000 0.00000 0.00166 0.00165 0.00172 D11 -2.16807 -0.00023 0.00000 0.01504 0.01496 -2.15311 D12 2.08752 -0.00039 0.00000 0.01259 0.01234 2.09986 D13 -0.84311 -0.00058 0.00000 0.02848 0.02845 -0.81466 D14 -1.16518 -0.00041 0.00000 0.02331 0.02328 -1.14190 D15 -2.08726 0.00039 0.00000 -0.01034 -0.01009 -2.09734 D16 2.02779 0.00016 0.00000 0.00304 0.00322 2.03101 D17 0.00020 0.00000 0.00000 0.00059 0.00060 0.00080 D18 -2.93044 -0.00019 0.00000 0.01648 0.01671 -2.91372 D19 3.03068 -0.00002 0.00000 0.01131 0.01154 3.04222 D20 2.16800 0.00023 0.00000 -0.01263 -0.01256 2.15544 D21 -0.00014 0.00000 0.00000 0.00075 0.00075 0.00061 D22 -2.02773 -0.00016 0.00000 -0.00170 -0.00187 -2.02960 D23 1.32482 -0.00034 0.00000 0.01419 0.01425 1.33906 D24 1.00275 -0.00018 0.00000 0.00902 0.00907 1.01182 D25 0.84318 0.00058 0.00000 -0.02688 -0.02686 0.81632 D26 -1.32496 0.00035 0.00000 -0.01350 -0.01355 -1.33851 D27 2.93064 0.00018 0.00000 -0.01595 -0.01617 2.91446 D28 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D29 -0.32207 0.00017 0.00000 -0.00524 -0.00523 -0.32730 D30 1.16516 0.00040 0.00000 -0.02133 -0.02130 1.14386 D31 -1.00298 0.00017 0.00000 -0.00795 -0.00800 -1.01097 D32 -3.03057 0.00000 0.00000 -0.01039 -0.01061 -3.04118 D33 0.32198 -0.00018 0.00000 0.00550 0.00550 0.32748 D34 -0.00009 -0.00001 0.00000 0.00032 0.00032 0.00023 D35 -1.55785 -0.00008 0.00000 0.00242 0.00243 -1.55542 D36 -2.64236 0.00014 0.00000 -0.00795 -0.00803 -2.65038 D37 0.00000 0.00000 0.00000 0.00012 0.00011 0.00012 D38 -2.00196 -0.00013 0.00000 -0.00245 -0.00242 -2.00438 D39 1.00585 0.00004 0.00000 -0.01708 -0.01685 0.98900 D40 -0.07866 0.00025 0.00000 -0.02745 -0.02730 -0.10597 D41 2.56370 0.00012 0.00000 -0.01938 -0.01917 2.54453 D42 0.56173 -0.00002 0.00000 -0.02195 -0.02170 0.54003 D43 0.54119 -0.00076 0.00000 0.04283 0.04266 0.58385 D44 -2.78046 -0.00059 0.00000 0.03521 0.03514 -2.74533 D45 -2.94714 0.00038 0.00000 -0.01341 -0.01350 -2.96064 D46 0.01440 0.00055 0.00000 -0.02104 -0.02103 -0.00663 D47 -1.22021 0.00000 0.00000 0.00721 0.00707 -1.21315 D48 1.74132 0.00017 0.00000 -0.00042 -0.00046 1.74086 D49 -1.60623 0.00008 0.00000 0.00594 0.00575 -1.60048 D50 1.35531 0.00025 0.00000 -0.00168 -0.00178 1.35353 D51 2.00120 -0.00022 0.00000 0.00786 0.00805 2.00926 D52 2.49083 0.00005 0.00000 -0.00330 -0.00331 2.48752 D53 -1.48705 -0.00014 0.00000 0.00906 0.00913 -1.47792 D54 -1.72502 -0.00004 0.00000 -0.00023 -0.00029 -1.72531 D55 0.58028 -0.00024 0.00000 0.01213 0.01215 0.59243 D56 0.41363 0.00016 0.00000 -0.01007 -0.01027 0.40335 D57 2.71893 -0.00003 0.00000 0.00230 0.00217 2.72110 D58 1.84415 0.00021 0.00000 -0.00906 -0.00910 1.83505 D59 -2.13373 0.00002 0.00000 0.00330 0.00334 -2.13040 D60 -0.00024 0.00000 0.00000 -0.00067 -0.00068 -0.00092 D61 2.96402 0.00014 0.00000 -0.00885 -0.00876 2.95526 D62 0.84088 0.00040 0.00000 -0.02437 -0.02431 0.81657 D63 -2.96446 -0.00014 0.00000 0.00748 0.00738 -2.95708 D64 -0.00020 0.00000 0.00000 -0.00070 -0.00070 -0.00090 D65 -2.12334 0.00026 0.00000 -0.01622 -0.01625 -2.13959 D66 -0.84113 -0.00040 0.00000 0.02394 0.02388 -0.81725 D67 2.12314 -0.00026 0.00000 0.01576 0.01579 2.13893 D68 0.00000 0.00000 0.00000 0.00024 0.00024 0.00024 D69 1.59743 0.00003 0.00000 0.00017 0.00015 1.59758 D70 2.70536 -0.00006 0.00000 -0.00035 -0.00025 2.70511 D71 1.73939 0.00005 0.00000 -0.00039 -0.00042 1.73897 D72 0.00000 0.00000 0.00000 -0.00046 -0.00046 -0.00046 D73 2.31582 0.00000 0.00000 0.00140 0.00143 2.31725 D74 -1.87531 -0.00012 0.00000 0.00227 0.00236 -1.87295 D75 -2.52702 -0.00002 0.00000 0.01347 0.01347 -2.51354 D76 -1.41908 -0.00011 0.00000 0.01295 0.01308 -1.40601 D77 -2.38505 0.00000 0.00000 0.01291 0.01290 -2.37215 D78 2.15874 -0.00004 0.00000 0.01284 0.01286 2.17160 D79 -1.80862 -0.00005 0.00000 0.01470 0.01476 -1.79387 D80 0.28343 -0.00017 0.00000 0.01557 0.01568 0.29912 D81 -0.54081 0.00075 0.00000 -0.04078 -0.04061 -0.58143 D82 2.94761 -0.00038 0.00000 0.01091 0.01100 2.95861 D83 1.22044 -0.00001 0.00000 -0.00797 -0.00785 1.21259 D84 1.60665 -0.00008 0.00000 -0.00726 -0.00707 1.59957 D85 2.78079 0.00058 0.00000 -0.03315 -0.03308 2.74771 D86 -0.01397 -0.00055 0.00000 0.01854 0.01853 0.00456 D87 -1.74114 -0.00018 0.00000 -0.00034 -0.00031 -1.74145 D88 -1.35493 -0.00025 0.00000 0.00038 0.00046 -1.35447 D89 -1.59733 -0.00003 0.00000 -0.00087 -0.00085 -1.59818 D90 -2.70520 0.00006 0.00000 -0.00025 -0.00035 -2.70555 D91 -1.73924 -0.00004 0.00000 -0.00040 -0.00036 -1.73960 D92 0.00000 0.00000 0.00000 -0.00046 -0.00046 -0.00046 D93 -2.31520 0.00002 0.00000 -0.00313 -0.00315 -2.31836 D94 1.87547 0.00012 0.00000 -0.00302 -0.00309 1.87238 D95 2.52710 0.00002 0.00000 -0.01312 -0.01312 2.51398 D96 1.41923 0.00010 0.00000 -0.01250 -0.01263 1.40661 D97 2.38519 0.00000 0.00000 -0.01265 -0.01263 2.37256 D98 -2.15875 0.00005 0.00000 -0.01272 -0.01274 -2.17149 D99 1.80923 0.00006 0.00000 -0.01538 -0.01543 1.79380 D100 -0.28328 0.00017 0.00000 -0.01527 -0.01537 -0.29865 D101 0.51762 -0.00071 0.00000 0.03903 0.03887 0.55649 D102 2.68305 -0.00060 0.00000 0.03050 0.03037 2.71342 D103 -1.58755 -0.00046 0.00000 0.02686 0.02704 -1.56051 D104 -2.95685 0.00037 0.00000 -0.01016 -0.01017 -2.96701 D105 -0.79142 0.00047 0.00000 -0.01869 -0.01867 -0.81009 D106 1.22117 0.00062 0.00000 -0.02233 -0.02200 1.19917 D107 -1.14426 -0.00023 0.00000 0.01394 0.01399 -1.13027 D108 1.02116 -0.00012 0.00000 0.00541 0.00549 1.02665 D109 3.03375 0.00002 0.00000 0.00178 0.00216 3.03591 D110 1.72489 0.00005 0.00000 0.00106 0.00113 1.72603 D111 -0.58015 0.00024 0.00000 -0.01151 -0.01150 -0.59165 D112 -2.49083 -0.00004 0.00000 0.00339 0.00338 -2.48745 D113 1.48731 0.00015 0.00000 -0.00917 -0.00925 1.47805 D114 -0.41368 -0.00016 0.00000 0.01006 0.01025 -0.40343 D115 -2.71873 0.00003 0.00000 -0.00250 -0.00238 -2.72111 D116 -1.84449 -0.00021 0.00000 0.00953 0.00957 -1.83492 D117 2.13365 -0.00002 0.00000 -0.00303 -0.00306 2.13059 D118 1.55771 0.00007 0.00000 -0.00221 -0.00223 1.55548 D119 2.64219 -0.00014 0.00000 0.00771 0.00778 2.64997 D120 0.00000 0.00000 0.00000 0.00012 0.00011 0.00012 D121 2.00194 0.00013 0.00000 0.00239 0.00236 2.00430 D122 -1.00662 -0.00004 0.00000 0.01648 0.01626 -0.99036 D123 0.07787 -0.00025 0.00000 0.02640 0.02627 0.10413 D124 -2.56432 -0.00011 0.00000 0.01880 0.01860 -2.54572 D125 -0.56239 0.00002 0.00000 0.02108 0.02085 -0.54154 D126 1.00032 0.00048 0.00000 -0.01931 -0.01953 0.98079 D127 -0.95245 0.00033 0.00000 -0.01297 -0.01293 -0.96538 D128 -0.50661 0.00014 0.00000 -0.00361 -0.00354 -0.51015 D129 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D130 -0.51147 0.00013 0.00000 -0.00196 -0.00187 -0.51334 D131 0.39095 0.00000 0.00000 0.00274 0.00270 0.39365 D132 1.20849 -0.00018 0.00000 0.02223 0.02219 1.23068 D133 -2.35200 0.00031 0.00000 -0.01724 -0.01719 -2.36920 D134 -0.44583 0.00018 0.00000 -0.00932 -0.00936 -0.45519 D135 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D136 0.50662 -0.00014 0.00000 0.00359 0.00351 0.51013 D137 -0.00485 -0.00002 0.00000 0.00169 0.00170 -0.00314 D138 0.89757 -0.00014 0.00000 0.00639 0.00628 0.90385 D139 1.71511 -0.00033 0.00000 0.02588 0.02577 1.74088 D140 -1.84538 0.00016 0.00000 -0.01359 -0.01362 -1.85900 D141 0.00000 0.00000 0.00000 0.00024 0.00024 0.00024 D142 0.44584 -0.00019 0.00000 0.00960 0.00964 0.45548 D143 0.95245 -0.00033 0.00000 0.01314 0.01311 0.96556 D144 0.44098 -0.00020 0.00000 0.01125 0.01131 0.45229 D145 1.34340 -0.00033 0.00000 0.01595 0.01588 1.35928 D146 2.16094 -0.00051 0.00000 0.03544 0.03537 2.19631 D147 -1.39955 -0.00002 0.00000 -0.00403 -0.00401 -1.40357 D148 -0.44097 0.00020 0.00000 -0.01099 -0.01105 -0.45203 D149 0.00487 0.00001 0.00000 -0.00164 -0.00166 0.00321 D150 0.51148 -0.00013 0.00000 0.00191 0.00181 0.51329 D151 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D152 0.90242 -0.00013 0.00000 0.00471 0.00458 0.90701 D153 1.71997 -0.00031 0.00000 0.02420 0.02407 1.74404 D154 -1.84053 0.00018 0.00000 -0.01527 -0.01531 -1.85584 D155 -1.34343 0.00033 0.00000 -0.01585 -0.01578 -1.35920 D156 -0.89758 0.00014 0.00000 -0.00649 -0.00639 -0.90397 D157 -0.39098 0.00000 0.00000 -0.00295 -0.00291 -0.39389 D158 -0.90244 0.00013 0.00000 -0.00484 -0.00472 -0.90716 D159 -0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00017 D160 0.81752 -0.00018 0.00000 0.01935 0.01934 0.83686 D161 -2.74298 0.00031 0.00000 -0.02012 -0.02004 -2.76302 D162 -2.16121 0.00052 0.00000 -0.03609 -0.03600 -2.19721 D163 -1.71536 0.00033 0.00000 -0.02673 -0.02661 -1.74197 D164 -1.20876 0.00019 0.00000 -0.02319 -0.02313 -1.23189 D165 -1.72022 0.00031 0.00000 -0.02508 -0.02494 -1.74516 D166 -0.81781 0.00019 0.00000 -0.02039 -0.02037 -0.83817 D167 -0.00026 0.00001 0.00000 -0.00089 -0.00088 -0.00114 D168 2.72243 0.00050 0.00000 -0.04036 -0.04026 2.68217 D169 1.39956 0.00002 0.00000 0.00478 0.00476 1.40432 D170 1.84540 -0.00017 0.00000 0.01413 0.01416 1.85956 D171 2.35201 -0.00031 0.00000 0.01768 0.01763 2.36964 D172 1.84054 -0.00018 0.00000 0.01578 0.01583 1.85637 D173 2.74296 -0.00031 0.00000 0.02048 0.02040 2.76336 D174 -2.72268 -0.00049 0.00000 0.03997 0.03989 -2.68280 D175 0.00001 0.00000 0.00000 0.00050 0.00050 0.00051 D176 -1.27573 0.00011 0.00000 -0.00241 -0.00246 -1.27818 D177 1.88281 0.00020 0.00000 -0.00238 -0.00243 1.88037 D178 -1.63855 0.00016 0.00000 -0.00955 -0.00960 -1.64814 D179 1.51998 0.00025 0.00000 -0.00952 -0.00957 1.51041 D180 -0.80898 -0.00021 0.00000 0.00558 0.00563 -0.80335 D181 2.34955 -0.00012 0.00000 0.00561 0.00566 2.35521 D182 -0.75137 -0.00015 0.00000 0.01555 0.01588 -0.73549 D183 2.40716 -0.00005 0.00000 0.01558 0.01590 2.42307 D184 3.12207 0.00005 0.00000 -0.00875 -0.00877 3.11330 D185 -0.00258 0.00015 0.00000 -0.00872 -0.00875 -0.01132 D186 0.36673 -0.00045 0.00000 0.03041 0.03041 0.39713 D187 -2.75792 -0.00036 0.00000 0.03044 0.03043 -2.72749 D188 1.63854 -0.00015 0.00000 0.01016 0.01020 1.64874 D189 -1.51973 -0.00025 0.00000 0.00894 0.00899 -1.51074 D190 1.27562 -0.00011 0.00000 0.00330 0.00334 1.27897 D191 -1.88264 -0.00020 0.00000 0.00208 0.00214 -1.88051 D192 0.80899 0.00021 0.00000 -0.00440 -0.00446 0.80453 D193 -2.34927 0.00011 0.00000 -0.00563 -0.00567 -2.35494 D194 0.75125 0.00015 0.00000 -0.01428 -0.01460 0.73666 D195 -2.40702 0.00005 0.00000 -0.01550 -0.01580 -2.42282 D196 -3.12235 -0.00005 0.00000 0.00909 0.00910 -3.11325 D197 0.00257 -0.00015 0.00000 0.00787 0.00789 0.01046 D198 -0.36698 0.00044 0.00000 -0.02826 -0.02823 -0.39521 D199 2.75794 0.00034 0.00000 -0.02948 -0.02944 2.72850 D200 0.94274 0.00024 0.00000 -0.00558 -0.00560 0.93714 D201 0.00417 -0.00024 0.00000 0.01362 0.01371 0.01788 D202 -3.12401 -0.00017 0.00000 0.01366 0.01375 -3.11026 D203 -0.94268 -0.00024 0.00000 0.00501 0.00503 -0.93765 D204 -0.00417 0.00024 0.00000 -0.01331 -0.01339 -0.01756 D205 3.12423 0.00017 0.00000 -0.01429 -0.01437 3.10986 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.043702 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy= 1.429699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402371 0.761783 -0.506377 2 6 0 -1.293192 1.354868 0.293025 3 6 0 -0.813085 0.701476 1.425290 4 6 0 -0.813525 -0.701796 1.425721 5 6 0 -1.294921 -1.356083 0.294687 6 6 0 -2.402435 -0.762320 -0.506419 7 1 0 -1.152966 2.443484 0.182381 8 1 0 -3.372693 1.137545 -0.075328 9 1 0 -2.358482 1.146701 -1.561187 10 1 0 -0.284974 -1.252412 2.219680 11 1 0 -1.153836 -2.444528 0.183702 12 1 0 -2.357926 -1.147061 -1.561356 13 1 0 -3.373060 -1.138278 -0.076199 14 1 0 -0.284952 1.252418 2.219311 15 6 0 0.264266 0.701756 -1.019514 16 6 0 0.264870 -0.701137 -1.019847 17 1 0 -0.176981 1.356787 -1.773564 18 1 0 -0.176445 -1.356966 -1.773317 19 6 0 1.448957 1.137357 -0.240089 20 6 0 1.449502 -1.136495 -0.240047 21 8 0 1.936718 -2.216202 0.050809 22 8 0 1.935427 2.217309 0.051105 23 8 0 2.130716 0.000602 0.225740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490326 0.000000 3 C 2.502160 1.392640 0.000000 4 C 2.898189 2.396445 1.403273 0.000000 5 C 2.520617 2.710952 2.396660 1.392505 0.000000 6 C 1.524103 2.520320 2.898315 2.502291 1.490273 7 H 2.205338 1.103173 2.166779 3.399103 3.803876 8 H 1.126288 2.123025 2.998933 3.490796 3.266838 9 H 1.123705 2.148553 3.391980 3.837376 3.292319 10 H 3.996466 3.395056 2.174313 1.101324 2.176313 11 H 3.509342 3.803523 3.399265 2.166919 1.103148 12 H 2.181430 3.291205 3.837144 3.392059 2.149085 13 H 2.176585 3.267714 3.491796 2.999584 2.122183 14 H 3.486196 2.176607 1.101331 2.174426 3.395363 15 C 2.716222 2.138922 2.671657 3.018404 2.897048 16 C 3.085119 2.894537 3.017947 2.672777 2.142406 17 H 2.629097 2.348770 3.326669 3.857250 3.589863 18 H 3.324001 3.587609 3.856629 3.327005 2.351092 19 C 3.878749 2.801947 2.842589 3.358010 3.745944 20 C 4.302477 3.743451 3.357199 2.843420 2.804641 21 O 5.292120 4.821154 4.238332 3.427484 3.353023 22 O 4.609320 3.350569 3.426434 4.238807 4.823237 23 O 4.654488 3.682622 3.255166 3.256051 3.685150 6 7 8 9 10 6 C 0.000000 7 H 3.508959 0.000000 8 H 2.176401 2.588258 0.000000 9 H 2.181474 2.484944 1.799023 0.000000 10 H 3.486466 4.308554 4.529123 4.934586 0.000000 11 H 2.205695 4.888012 4.221572 4.170461 2.514214 12 H 1.123788 4.169479 2.908170 2.293762 4.313289 13 H 1.126298 4.221931 2.275822 2.907866 3.849723 14 H 3.996561 2.514193 3.848728 4.313104 2.504830 15 C 3.085138 2.546902 3.782706 2.714810 3.822671 16 C 2.716959 3.652978 4.183865 3.254156 3.331781 17 H 3.323991 2.441142 3.625555 2.201860 4.771328 18 H 2.629386 4.384263 4.395651 3.327858 3.995840 19 C 4.302665 2.941845 4.824464 4.030135 3.842912 20 C 3.879224 4.446069 5.334037 4.632401 3.011993 21 O 4.610046 5.592506 6.281191 5.688268 3.250970 22 O 5.292076 3.099444 5.418303 4.709920 4.655305 23 O 4.654843 4.092934 5.627680 4.965838 3.373632 11 12 13 14 15 11 H 0.000000 12 H 2.485655 0.000000 13 H 2.588203 1.798962 0.000000 14 H 4.308837 4.934385 4.530034 0.000000 15 C 3.654839 3.253860 4.183982 3.330894 0.000000 16 C 2.549642 2.714984 3.783662 3.822410 1.402892 17 H 4.385788 3.327283 4.395602 3.995697 1.091950 18 H 2.442951 2.201783 3.625794 4.770926 2.236243 19 C 4.447925 4.632135 5.334531 3.011366 1.483491 20 C 2.944127 4.030195 4.825345 3.842353 2.321964 21 O 3.101825 4.710213 5.419575 4.655055 3.529471 22 O 5.594091 5.687873 6.281417 3.249956 2.497180 23 O 4.094962 4.965757 5.628478 3.372953 2.350725 16 17 18 19 20 16 C 0.000000 17 H 2.235704 0.000000 18 H 1.092057 2.713753 0.000000 19 C 2.321668 2.245744 3.348786 0.000000 20 C 1.483569 3.348667 2.245713 2.273852 0.000000 21 O 2.497359 4.534568 2.920818 3.401307 1.219731 22 O 3.529168 2.920989 4.534751 1.219731 3.401308 23 O 2.350597 3.340945 3.340990 1.404992 1.404992 21 22 23 21 O 0.000000 22 O 4.433511 0.000000 23 O 2.232142 2.232135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.402116 -0.762960 -0.494873 2 6 0 1.288725 -1.355356 0.299166 3 6 0 0.803363 -0.701518 1.428930 4 6 0 0.804483 0.701754 1.429102 5 6 0 1.291763 1.355595 0.300332 6 6 0 2.402922 0.761142 -0.495198 7 1 0 1.148516 -2.443924 0.188035 8 1 0 3.370120 -1.139111 -0.058978 9 1 0 2.363238 -1.148056 -1.549815 10 1 0 0.272295 1.252776 2.220345 11 1 0 1.151756 2.444087 0.188450 12 1 0 2.363798 1.145706 -1.550413 13 1 0 3.371599 1.136711 -0.060272 14 1 0 0.271057 -1.252053 2.220442 15 6 0 -0.261930 -0.701735 -1.021152 16 6 0 -0.261851 0.701157 -1.021749 17 1 0 0.182707 -1.357123 -1.772896 18 1 0 0.183490 1.356630 -1.773158 19 6 0 -1.450659 -1.136614 -0.247492 20 6 0 -1.450098 1.137238 -0.247876 21 8 0 -1.938216 2.217235 0.040375 22 8 0 -1.939082 -2.216276 0.041503 23 8 0 -2.134151 0.000559 0.214762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2651835 0.8704519 0.6569811 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9821442776 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508159709391E-01 A.U. after 18 cycles Convg = 0.7077D-08 -V/T = 0.9989 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 -0.000834541 -0.001105967 -0.000371202 2 6 -0.001196972 0.001612525 0.001432453 3 6 0.000032163 -0.007446176 0.001426329 4 6 0.000033261 0.007354013 0.001427189 5 6 -0.000927931 -0.001385605 0.001189274 6 6 -0.000922542 0.000969716 -0.000328048 7 1 0.000306485 0.000006114 0.000629661 8 1 0.000271240 -0.000777947 0.000282830 9 1 -0.000293573 -0.000657734 0.000345509 10 1 -0.001080719 -0.000098931 -0.000357952 11 1 0.000258916 0.000023676 0.000646209 12 1 -0.000240533 0.000647871 0.000418595 13 1 0.000201666 0.000818348 0.000252291 14 1 -0.001062461 0.000090874 -0.000395870 15 6 -0.004821090 0.006786871 -0.002920148 16 6 -0.004784256 -0.007064793 -0.002825323 17 1 0.001479620 -0.000224627 -0.002975765 18 1 0.001475832 0.000330847 -0.002853094 19 6 0.002134492 0.003122266 -0.000419425 20 6 0.001991236 -0.003041298 -0.000609134 21 8 0.001098519 -0.002579128 0.001140852 22 8 0.001124590 0.002581069 0.001118530 23 8 0.005756597 0.000038017 0.003746237 ------------------------------------------------------------------- Cartesian Forces: Max 0.007446176 RMS 0.002431531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005530352 RMS 0.000801053 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02242 0.00775 0.00907 0.00924 0.01382 Eigenvalues --- 0.01390 0.01822 0.01867 0.02308 0.02353 Eigenvalues --- 0.02407 0.03096 0.03113 0.03451 0.03544 Eigenvalues --- 0.03653 0.03678 0.03905 0.04118 0.04330 Eigenvalues --- 0.04444 0.04833 0.04949 0.05603 0.05755 Eigenvalues --- 0.06477 0.06740 0.07074 0.07359 0.07781 Eigenvalues --- 0.08056 0.08516 0.09136 0.09204 0.10713 Eigenvalues --- 0.12082 0.12386 0.12603 0.14615 0.15241 Eigenvalues --- 0.15857 0.16841 0.17320 0.22119 0.22421 Eigenvalues --- 0.24416 0.25025 0.25551 0.26157 0.27116 Eigenvalues --- 0.27231 0.30365 0.30910 0.30911 0.31072 Eigenvalues --- 0.33492 0.33590 0.33611 0.37047 0.40687 Eigenvalues --- 0.43099 0.95323 0.95341 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.31932 0.31407 0.22129 0.21801 0.18622 R22 R10 R21 R14 R17 1 0.18141 0.15168 0.15040 0.13531 0.13405 RFO step: Lambda0=3.486457651D-05 Lambda=-8.83095400D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00453493 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81631 0.00058 0.00000 0.00089 0.00089 2.81720 R2 2.88014 -0.00106 0.00000 -0.00458 -0.00458 2.87556 R3 2.12838 -0.00038 0.00000 -0.00102 -0.00102 2.12735 R4 2.12349 -0.00015 0.00000 -0.00083 -0.00083 2.12267 R5 5.13292 -0.00006 0.00000 0.00913 0.00914 5.14205 R6 4.96827 0.00088 0.00000 0.01732 0.01733 4.98561 R7 2.63171 0.00080 0.00000 -0.00235 -0.00237 2.62934 R8 2.08469 0.00019 0.00000 -0.00025 -0.00026 2.08443 R9 4.04198 -0.00031 0.00000 0.01921 0.01922 4.06119 R10 4.43853 0.00097 0.00000 0.02800 0.02801 4.46654 R11 5.29491 0.00251 0.00000 0.02774 0.02775 5.32266 R12 2.65180 -0.00418 0.00000 -0.00924 -0.00927 2.64254 R13 2.08121 -0.00075 0.00000 -0.00208 -0.00208 2.07913 R14 5.04870 0.00111 0.00000 0.02209 0.02209 5.07079 R15 2.63145 0.00078 0.00000 -0.00240 -0.00243 2.62903 R16 2.08120 -0.00073 0.00000 -0.00202 -0.00202 2.07918 R17 5.05082 0.00110 0.00000 0.02243 0.02243 5.07325 R18 2.81621 0.00056 0.00000 0.00077 0.00077 2.81698 R19 2.08465 0.00017 0.00000 -0.00025 -0.00026 2.08438 R20 4.04856 -0.00034 0.00000 0.01945 0.01946 4.06802 R21 4.44292 0.00089 0.00000 0.02796 0.02797 4.47088 R22 5.30000 0.00244 0.00000 0.02783 0.02784 5.32784 R23 2.12365 -0.00018 0.00000 -0.00102 -0.00103 2.12262 R24 2.12839 -0.00035 0.00000 -0.00091 -0.00091 2.12748 R25 5.13431 -0.00006 0.00000 0.00957 0.00957 5.14388 R26 4.96882 0.00087 0.00000 0.01730 0.01730 4.98612 R27 4.81295 -0.00030 0.00000 0.01265 0.01266 4.82560 R28 5.13025 -0.00012 0.00000 0.00845 0.00844 5.13869 R29 4.81812 -0.00033 0.00000 0.01301 0.01302 4.83115 R30 5.13058 -0.00014 0.00000 0.00793 0.00792 5.13849 R31 2.65108 0.00496 0.00000 0.01051 0.01054 2.66162 R32 2.06349 0.00054 0.00000 0.00237 0.00236 2.06584 R33 2.80339 0.00439 0.00000 0.01806 0.01806 2.82145 R34 2.06369 0.00044 0.00000 0.00198 0.00197 2.06566 R35 2.80354 0.00429 0.00000 0.01750 0.01750 2.82103 R36 2.30496 0.00300 0.00000 0.00286 0.00286 2.30782 R37 2.65505 0.00545 0.00000 0.01182 0.01182 2.66687 R38 2.30496 0.00299 0.00000 0.00285 0.00285 2.30781 R39 2.65505 0.00553 0.00000 0.01202 0.01202 2.66707 A1 1.98013 0.00017 0.00000 0.00111 0.00110 1.98123 A2 1.87877 0.00007 0.00000 -0.00407 -0.00408 1.87470 A3 1.91572 0.00012 0.00000 0.00393 0.00393 1.91965 A4 1.91092 -0.00066 0.00000 -0.00606 -0.00606 1.90486 A5 1.92039 0.00013 0.00000 0.00024 0.00023 1.92062 A6 1.54873 0.00059 0.00000 0.00163 0.00163 1.55036 A7 1.79911 0.00062 0.00000 0.00062 0.00062 1.79973 A8 1.85315 0.00015 0.00000 0.00498 0.00497 1.85812 A9 2.75307 0.00001 0.00000 0.00163 0.00160 2.75467 A10 2.56475 0.00004 0.00000 0.00588 0.00587 2.57063 A11 0.97276 -0.00010 0.00000 0.00032 0.00032 0.97309 A12 2.10131 -0.00094 0.00000 -0.00257 -0.00257 2.09874 A13 2.01918 0.00017 0.00000 0.00265 0.00265 2.02183 A14 2.20858 0.00059 0.00000 -0.00266 -0.00266 2.20592 A15 2.09521 0.00065 0.00000 0.00086 0.00086 2.09607 A16 2.15544 0.00051 0.00000 0.00106 0.00106 2.15650 A17 1.34989 0.00036 0.00000 0.00354 0.00354 1.35342 A18 1.42077 -0.00004 0.00000 0.00010 0.00010 1.42088 A19 1.50387 -0.00037 0.00000 -0.00310 -0.00310 1.50077 A20 0.88610 0.00062 0.00000 -0.00098 -0.00097 0.88513 A21 2.05931 0.00081 0.00000 0.00277 0.00277 2.06208 A22 2.11389 -0.00050 0.00000 -0.00486 -0.00486 2.10903 A23 2.09460 -0.00026 0.00000 0.00311 0.00309 2.09769 A24 1.57131 0.00091 0.00000 0.00205 0.00204 1.57335 A25 2.05592 0.00006 0.00000 0.00236 0.00236 2.05828 A26 2.05977 0.00079 0.00000 0.00259 0.00259 2.06237 A27 2.09443 -0.00026 0.00000 0.00316 0.00314 2.09757 A28 1.57014 0.00090 0.00000 0.00186 0.00186 1.57200 A29 2.11361 -0.00048 0.00000 -0.00473 -0.00473 2.10888 A30 2.05569 0.00007 0.00000 0.00255 0.00255 2.05824 A31 2.10172 -0.00093 0.00000 -0.00235 -0.00234 2.09937 A32 2.09567 0.00063 0.00000 0.00070 0.00069 2.09637 A33 2.15334 0.00051 0.00000 0.00105 0.00105 2.15439 A34 1.34877 0.00036 0.00000 0.00358 0.00358 1.35235 A35 2.01981 0.00017 0.00000 0.00246 0.00246 2.02227 A36 2.20622 0.00059 0.00000 -0.00266 -0.00266 2.20356 A37 1.42053 -0.00003 0.00000 0.00031 0.00030 1.42083 A38 1.50367 -0.00035 0.00000 -0.00291 -0.00291 1.50076 A39 0.88513 0.00060 0.00000 -0.00109 -0.00108 0.88405 A40 1.98055 0.00017 0.00000 0.00079 0.00078 1.98133 A41 1.92025 0.00015 0.00000 0.00037 0.00036 1.92061 A42 1.91116 -0.00068 0.00000 -0.00600 -0.00599 1.90516 A43 1.54824 0.00059 0.00000 0.00140 0.00140 1.54963 A44 1.79890 0.00061 0.00000 0.00031 0.00031 1.79921 A45 1.91642 0.00010 0.00000 0.00356 0.00356 1.91998 A46 1.87771 0.00011 0.00000 -0.00345 -0.00345 1.87425 A47 1.85295 0.00015 0.00000 0.00488 0.00487 1.85782 A48 0.97247 -0.00009 0.00000 -0.00005 -0.00005 0.97242 A49 2.75377 0.00003 0.00000 0.00210 0.00208 2.75584 A50 2.56463 0.00006 0.00000 0.00605 0.00604 2.57067 A51 0.96580 -0.00012 0.00000 -0.00422 -0.00421 0.96158 A52 0.86248 0.00023 0.00000 -0.00109 -0.00109 0.86139 A53 1.59337 -0.00059 0.00000 -0.00147 -0.00147 1.59189 A54 2.31619 0.00009 0.00000 -0.00103 -0.00104 2.31515 A55 0.88787 0.00018 0.00000 -0.00090 -0.00091 0.88697 A56 1.88158 -0.00058 0.00000 -0.00267 -0.00267 1.87891 A57 0.85509 0.00027 0.00000 -0.00360 -0.00360 0.85148 A58 1.36231 -0.00006 0.00000 -0.00485 -0.00484 1.35748 A59 1.57108 -0.00091 0.00000 -0.00192 -0.00191 1.56917 A60 2.05899 0.00062 0.00000 0.00217 0.00217 2.06116 A61 1.41140 0.00028 0.00000 0.00270 0.00269 1.41408 A62 0.98182 0.00031 0.00000 -0.00002 -0.00002 0.98180 A63 2.32432 -0.00050 0.00000 -0.00379 -0.00379 2.32053 A64 1.25643 0.00051 0.00000 0.00656 0.00656 1.26299 A65 1.56643 -0.00011 0.00000 -0.00018 -0.00019 1.56624 A66 1.73581 -0.00055 0.00000 -0.00170 -0.00171 1.73410 A67 0.89376 0.00044 0.00000 0.00473 0.00473 0.89849 A68 2.54670 0.00021 0.00000 -0.00011 -0.00012 2.54658 A69 2.21415 -0.00008 0.00000 -0.00155 -0.00155 2.21260 A70 1.86859 0.00013 0.00000 -0.00050 -0.00050 1.86809 A71 2.10525 -0.00003 0.00000 0.00078 0.00078 2.10603 A72 0.96549 -0.00012 0.00000 -0.00426 -0.00426 0.96123 A73 0.85450 0.00027 0.00000 -0.00372 -0.00371 0.85079 A74 1.36196 -0.00007 0.00000 -0.00495 -0.00494 1.35703 A75 1.57065 -0.00090 0.00000 -0.00200 -0.00199 1.56866 A76 2.05794 0.00061 0.00000 0.00206 0.00206 2.06001 A77 1.41128 0.00029 0.00000 0.00274 0.00273 1.41401 A78 0.88774 0.00016 0.00000 -0.00103 -0.00103 0.88671 A79 1.88099 -0.00058 0.00000 -0.00287 -0.00287 1.87813 A80 0.86207 0.00022 0.00000 -0.00124 -0.00124 0.86083 A81 1.59285 -0.00059 0.00000 -0.00155 -0.00155 1.59130 A82 2.31580 0.00009 0.00000 -0.00100 -0.00101 2.31479 A83 0.98160 0.00030 0.00000 -0.00021 -0.00021 0.98138 A84 2.32324 -0.00051 0.00000 -0.00403 -0.00403 2.31921 A85 1.25580 0.00050 0.00000 0.00660 0.00660 1.26240 A86 1.56633 -0.00009 0.00000 -0.00001 -0.00001 1.56632 A87 1.73542 -0.00054 0.00000 -0.00170 -0.00170 1.73372 A88 0.89356 0.00045 0.00000 0.00453 0.00453 0.89809 A89 2.54637 0.00021 0.00000 -0.00013 -0.00013 2.54624 A90 2.21497 -0.00007 0.00000 -0.00171 -0.00171 2.21326 A91 1.86886 0.00012 0.00000 -0.00057 -0.00057 1.86830 A92 2.10495 -0.00003 0.00000 0.00109 0.00109 2.10604 A93 1.85060 0.00055 0.00000 -0.00218 -0.00218 1.84842 A94 2.06532 -0.00026 0.00000 -0.00018 -0.00018 2.06514 A95 2.35169 0.00013 0.00000 0.00031 0.00030 2.35199 A96 1.90089 0.00009 0.00000 0.00084 0.00084 1.90173 A97 2.03050 -0.00022 0.00000 -0.00107 -0.00107 2.02942 A98 1.85053 0.00053 0.00000 -0.00232 -0.00233 1.84820 A99 2.06531 -0.00025 0.00000 -0.00015 -0.00015 2.06516 A100 2.35190 0.00011 0.00000 0.00020 0.00019 2.35209 A101 1.90066 0.00012 0.00000 0.00108 0.00107 1.90173 A102 2.03051 -0.00023 0.00000 -0.00119 -0.00120 2.02931 A103 1.88559 -0.00046 0.00000 -0.00078 -0.00077 1.88482 D1 -0.55978 0.00037 0.00000 0.00318 0.00317 -0.55661 D2 2.96796 0.00055 0.00000 0.00037 0.00037 2.96832 D3 1.12984 0.00051 0.00000 0.00429 0.00428 1.13412 D4 1.55741 -0.00031 0.00000 -0.00662 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D23 1.33906 0.00019 0.00000 0.00073 0.00072 1.33979 D24 1.01182 0.00010 0.00000 0.00060 0.00060 1.01242 D25 0.81632 0.00018 0.00000 0.00533 0.00533 0.82165 D26 -1.33851 -0.00018 0.00000 -0.00017 -0.00017 -1.33868 D27 2.91446 -0.00005 0.00000 -0.00280 -0.00277 2.91169 D28 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D29 -0.32730 -0.00009 0.00000 -0.00013 -0.00012 -0.32742 D30 1.14386 0.00030 0.00000 0.00553 0.00553 1.14939 D31 -1.01097 -0.00007 0.00000 0.00002 0.00002 -1.01095 D32 -3.04118 0.00006 0.00000 -0.00260 -0.00258 -3.04376 D33 0.32748 0.00011 0.00000 0.00020 0.00019 0.32767 D34 0.00023 0.00002 0.00000 0.00007 0.00007 0.00031 D35 -1.55542 0.00071 0.00000 0.00145 0.00145 -1.55397 D36 -2.65038 0.00034 0.00000 0.00342 0.00342 -2.64696 D37 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D38 -2.00438 0.00038 0.00000 0.00270 0.00270 -2.00168 D39 0.98900 0.00033 0.00000 -0.01257 -0.01259 0.97641 D40 -0.10597 -0.00004 0.00000 -0.01060 -0.01062 -0.11658 D41 2.54453 -0.00037 0.00000 -0.01403 -0.01404 2.53050 D42 0.54003 0.00000 0.00000 -0.01133 -0.01134 0.52869 D43 0.58385 -0.00015 0.00000 -0.00272 -0.00271 0.58113 D44 -2.74533 0.00017 0.00000 0.00381 0.00379 -2.74153 D45 -2.96064 -0.00047 0.00000 0.00055 0.00056 -2.96008 D46 -0.00663 -0.00014 0.00000 0.00708 0.00707 0.00044 D47 -1.21315 0.00034 0.00000 0.00211 0.00211 -1.21103 D48 1.74086 0.00067 0.00000 0.00864 0.00862 1.74949 D49 -1.60048 -0.00091 0.00000 -0.00124 -0.00122 -1.60170 D50 1.35353 -0.00059 0.00000 0.00529 0.00529 1.35881 D51 2.00926 -0.00005 0.00000 -0.00009 -0.00009 2.00917 D52 2.48752 0.00010 0.00000 0.00322 0.00323 2.49075 D53 -1.47792 0.00010 0.00000 -0.00066 -0.00066 -1.47857 D54 -1.72531 -0.00074 0.00000 0.00215 0.00216 -1.72316 D55 0.59243 -0.00074 0.00000 -0.00173 -0.00173 0.59070 D56 0.40335 -0.00003 0.00000 0.00323 0.00322 0.40658 D57 2.72110 -0.00002 0.00000 -0.00065 -0.00066 2.72044 D58 1.83505 0.00025 0.00000 0.00584 0.00584 1.84089 D59 -2.13040 0.00025 0.00000 0.00196 0.00196 -2.12844 D60 -0.00092 0.00000 0.00000 0.00012 0.00012 -0.00080 D61 2.95526 0.00030 0.00000 0.00572 0.00573 2.96099 D62 0.81657 -0.00030 0.00000 0.00019 0.00018 0.81675 D63 -2.95708 -0.00029 0.00000 -0.00545 -0.00546 -2.96254 D64 -0.00090 0.00001 0.00000 0.00015 0.00015 -0.00075 D65 -2.13959 -0.00060 0.00000 -0.00537 -0.00540 -2.14498 D66 -0.81725 0.00030 0.00000 -0.00003 -0.00002 -0.81727 D67 2.13893 0.00061 0.00000 0.00557 0.00559 2.14452 D68 0.00024 0.00000 0.00000 0.00005 0.00004 0.00029 D69 1.59758 -0.00008 0.00000 -0.00047 -0.00047 1.59711 D70 2.70511 0.00022 0.00000 0.00190 0.00192 2.70703 D71 1.73897 -0.00036 0.00000 -0.00124 -0.00124 1.73774 D72 -0.00046 0.00000 0.00000 -0.00009 -0.00009 -0.00055 D73 2.31725 -0.00046 0.00000 -0.00232 -0.00232 2.31493 D74 -1.87295 -0.00027 0.00000 0.00023 0.00024 -1.87271 D75 -2.51354 0.00021 0.00000 0.00539 0.00539 -2.50815 D76 -1.40601 0.00051 0.00000 0.00776 0.00778 -1.39823 D77 -2.37215 -0.00007 0.00000 0.00462 0.00462 -2.36753 D78 2.17160 0.00030 0.00000 0.00577 0.00577 2.17738 D79 -1.79387 -0.00016 0.00000 0.00354 0.00354 -1.79033 D80 0.29912 0.00003 0.00000 0.00609 0.00610 0.30522 D81 -0.58143 0.00013 0.00000 0.00234 0.00233 -0.57910 D82 2.95861 0.00049 0.00000 -0.00055 -0.00057 2.95804 D83 1.21259 -0.00031 0.00000 -0.00226 -0.00227 1.21032 D84 1.59957 0.00090 0.00000 0.00092 0.00090 1.60047 D85 2.74771 -0.00020 0.00000 -0.00422 -0.00420 2.74351 D86 0.00456 0.00016 0.00000 -0.00711 -0.00710 -0.00254 D87 -1.74145 -0.00064 0.00000 -0.00881 -0.00880 -1.75025 D88 -1.35447 0.00057 0.00000 -0.00564 -0.00563 -1.36010 D89 -1.59818 0.00009 0.00000 0.00034 0.00033 -1.59784 D90 -2.70555 -0.00020 0.00000 -0.00190 -0.00191 -2.70746 D91 -1.73960 0.00036 0.00000 0.00104 0.00104 -1.73856 D92 -0.00046 0.00000 0.00000 -0.00009 -0.00009 -0.00055 D93 -2.31836 0.00044 0.00000 0.00245 0.00245 -2.31591 D94 1.87238 0.00026 0.00000 -0.00046 -0.00047 1.87191 D95 2.51398 -0.00021 0.00000 -0.00552 -0.00552 2.50846 D96 1.40661 -0.00050 0.00000 -0.00775 -0.00777 1.39884 D97 2.37256 0.00006 0.00000 -0.00481 -0.00482 2.36774 D98 -2.17149 -0.00030 0.00000 -0.00594 -0.00594 -2.17743 D99 1.79380 0.00014 0.00000 -0.00341 -0.00341 1.79039 D100 -0.29865 -0.00004 0.00000 -0.00632 -0.00632 -0.30497 D101 0.55649 -0.00033 0.00000 -0.00288 -0.00288 0.55362 D102 2.71342 0.00006 0.00000 0.00087 0.00088 2.71430 D103 -1.56051 0.00035 0.00000 0.00660 0.00659 -1.55392 D104 -2.96701 -0.00056 0.00000 -0.00044 -0.00043 -2.96744 D105 -0.81009 -0.00017 0.00000 0.00332 0.00333 -0.80676 D106 1.19917 0.00012 0.00000 0.00905 0.00904 1.20821 D107 -1.13027 -0.00050 0.00000 -0.00425 -0.00424 -1.13452 D108 1.02665 -0.00010 0.00000 -0.00049 -0.00049 1.02616 D109 3.03591 0.00018 0.00000 0.00524 0.00522 3.04113 D110 1.72603 0.00072 0.00000 -0.00241 -0.00241 1.72361 D111 -0.59165 0.00074 0.00000 0.00177 0.00176 -0.58989 D112 -2.48745 -0.00010 0.00000 -0.00316 -0.00317 -2.49062 D113 1.47805 -0.00008 0.00000 0.00102 0.00101 1.47906 D114 -0.40343 0.00003 0.00000 -0.00325 -0.00325 -0.40668 D115 -2.72111 0.00005 0.00000 0.00093 0.00093 -2.72018 D116 -1.83492 -0.00024 0.00000 -0.00597 -0.00597 -1.84089 D117 2.13059 -0.00022 0.00000 -0.00180 -0.00179 2.12879 D118 1.55548 -0.00069 0.00000 -0.00149 -0.00149 1.55399 D119 2.64997 -0.00033 0.00000 -0.00354 -0.00354 2.64643 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 2.00430 -0.00039 0.00000 -0.00285 -0.00285 2.00145 D122 -0.99036 -0.00032 0.00000 0.01164 0.01165 -0.97871 D123 0.10413 0.00004 0.00000 0.00959 0.00960 0.11374 D124 -2.54572 0.00037 0.00000 0.01313 0.01314 -2.53258 D125 -0.54154 -0.00002 0.00000 0.01028 0.01029 -0.53125 D126 0.98079 -0.00025 0.00000 -0.00134 -0.00134 0.97945 D127 -0.96538 0.00014 0.00000 0.00430 0.00429 -0.96110 D128 -0.51015 -0.00011 0.00000 0.00044 0.00044 -0.50971 D129 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D130 -0.51334 -0.00019 0.00000 -0.00100 -0.00099 -0.51433 D131 0.39365 -0.00007 0.00000 -0.00100 -0.00099 0.39266 D132 1.23068 0.00010 0.00000 0.00434 0.00433 1.23502 D133 -2.36920 0.00013 0.00000 0.00202 0.00202 -2.36718 D134 -0.45519 0.00025 0.00000 0.00391 0.00390 -0.45129 D135 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D136 0.51013 0.00012 0.00000 -0.00038 -0.00039 0.50974 D137 -0.00314 -0.00007 0.00000 -0.00138 -0.00138 -0.00452 D138 0.90385 0.00005 0.00000 -0.00138 -0.00138 0.90246 D139 1.74088 0.00021 0.00000 0.00395 0.00395 1.74482 D140 -1.85900 0.00024 0.00000 0.00163 0.00163 -1.85737 D141 0.00024 0.00000 0.00000 0.00004 0.00004 0.00029 D142 0.45548 -0.00025 0.00000 -0.00382 -0.00380 0.45168 D143 0.96556 -0.00014 0.00000 -0.00425 -0.00424 0.96132 D144 0.45229 -0.00033 0.00000 -0.00525 -0.00523 0.44706 D145 1.35928 -0.00021 0.00000 -0.00525 -0.00524 1.35404 D146 2.19631 -0.00004 0.00000 0.00008 0.00009 2.19640 D147 -1.40357 -0.00001 0.00000 -0.00223 -0.00222 -1.40579 D148 -0.45203 0.00034 0.00000 0.00537 0.00535 -0.44668 D149 0.00321 0.00009 0.00000 0.00151 0.00151 0.00472 D150 0.51329 0.00020 0.00000 0.00107 0.00107 0.51436 D151 0.00002 0.00001 0.00000 0.00008 0.00008 0.00010 D152 0.90701 0.00013 0.00000 0.00008 0.00007 0.90708 D153 1.74404 0.00029 0.00000 0.00541 0.00540 1.74944 D154 -1.85584 0.00032 0.00000 0.00309 0.00309 -1.85275 D155 -1.35920 0.00020 0.00000 0.00522 0.00521 -1.35399 D156 -0.90397 -0.00005 0.00000 0.00137 0.00137 -0.90260 D157 -0.39389 0.00006 0.00000 0.00093 0.00092 -0.39296 D158 -0.90716 -0.00013 0.00000 -0.00007 -0.00006 -0.90722 D159 -0.00017 -0.00001 0.00000 -0.00007 -0.00007 -0.00024 D160 0.83686 0.00015 0.00000 0.00527 0.00526 0.84212 D161 -2.76302 0.00018 0.00000 0.00295 0.00294 -2.76007 D162 -2.19721 0.00004 0.00000 -0.00029 -0.00030 -2.19751 D163 -1.74197 -0.00021 0.00000 -0.00415 -0.00415 -1.74612 D164 -1.23189 -0.00010 0.00000 -0.00459 -0.00459 -1.23648 D165 -1.74516 -0.00029 0.00000 -0.00559 -0.00558 -1.75074 D166 -0.83817 -0.00016 0.00000 -0.00559 -0.00558 -0.84376 D167 -0.00114 0.00000 0.00000 -0.00025 -0.00025 -0.00139 D168 2.68217 0.00003 0.00000 -0.00257 -0.00257 2.67960 D169 1.40432 0.00001 0.00000 0.00230 0.00229 1.40661 D170 1.85956 -0.00024 0.00000 -0.00156 -0.00156 1.85800 D171 2.36964 -0.00013 0.00000 -0.00200 -0.00200 2.36764 D172 1.85637 -0.00032 0.00000 -0.00299 -0.00299 1.85338 D173 2.76336 -0.00020 0.00000 -0.00300 -0.00299 2.76036 D174 -2.68280 -0.00004 0.00000 0.00234 0.00234 -2.68046 D175 0.00051 -0.00001 0.00000 0.00002 0.00002 0.00053 D176 -1.27818 -0.00010 0.00000 0.00506 0.00506 -1.27312 D177 1.88037 -0.00050 0.00000 -0.00116 -0.00115 1.87922 D178 -1.64814 -0.00031 0.00000 0.00737 0.00737 -1.64078 D179 1.51041 -0.00072 0.00000 0.00115 0.00115 1.51156 D180 -0.80335 0.00003 0.00000 0.00409 0.00409 -0.79926 D181 2.35521 -0.00038 0.00000 -0.00213 -0.00213 2.35308 D182 -0.73549 -0.00016 0.00000 0.00207 0.00206 -0.73342 D183 2.42307 -0.00057 0.00000 -0.00415 -0.00415 2.41892 D184 3.11330 0.00059 0.00000 0.00846 0.00846 3.12176 D185 -0.01132 0.00018 0.00000 0.00224 0.00224 -0.00908 D186 0.39713 0.00058 0.00000 0.01157 0.01157 0.40870 D187 -2.72749 0.00017 0.00000 0.00535 0.00535 -2.72214 D188 1.64874 0.00029 0.00000 -0.00760 -0.00760 1.64114 D189 -1.51074 0.00072 0.00000 -0.00113 -0.00113 -1.51187 D190 1.27897 0.00010 0.00000 -0.00519 -0.00519 1.27377 D191 -1.88051 0.00052 0.00000 0.00128 0.00128 -1.87923 D192 0.80453 -0.00004 0.00000 -0.00418 -0.00418 0.80035 D193 -2.35494 0.00039 0.00000 0.00229 0.00229 -2.35265 D194 0.73666 0.00017 0.00000 -0.00218 -0.00218 0.73447 D195 -2.42282 0.00059 0.00000 0.00429 0.00429 -2.41853 D196 -3.11325 -0.00059 0.00000 -0.00875 -0.00875 -3.12200 D197 0.01046 -0.00017 0.00000 -0.00228 -0.00228 0.00818 D198 -0.39521 -0.00058 0.00000 -0.01174 -0.01174 -0.40695 D199 2.72850 -0.00016 0.00000 -0.00527 -0.00527 2.72323 D200 0.93714 -0.00096 0.00000 -0.00391 -0.00390 0.93323 D201 0.01788 -0.00029 0.00000 -0.00368 -0.00368 0.01420 D202 -3.11026 -0.00062 0.00000 -0.00862 -0.00861 -3.11888 D203 -0.93765 0.00094 0.00000 0.00380 0.00379 -0.93386 D204 -0.01756 0.00029 0.00000 0.00369 0.00369 -0.01387 D205 3.10986 0.00063 0.00000 0.00883 0.00883 3.11869 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.030244 0.001800 NO RMS Displacement 0.004537 0.001200 NO Predicted change in Energy=-4.287946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403518 0.760486 -0.506050 2 6 0 -1.296648 1.355154 0.296248 3 6 0 -0.819363 0.698977 1.426551 4 6 0 -0.819914 -0.699393 1.427063 5 6 0 -1.298492 -1.356290 0.297927 6 6 0 -2.403731 -0.761193 -0.506082 7 1 0 -1.154999 2.443633 0.187455 8 1 0 -3.372789 1.129729 -0.068467 9 1 0 -2.363184 1.145486 -1.560505 10 1 0 -0.298571 -1.252454 2.222603 11 1 0 -1.156127 -2.444626 0.188915 12 1 0 -2.362274 -1.146136 -1.560492 13 1 0 -3.373662 -1.130525 -0.069862 14 1 0 -0.298229 1.252317 2.222001 15 6 0 0.266573 0.704512 -1.027232 16 6 0 0.267253 -0.703957 -1.027603 17 1 0 -0.174269 1.358934 -1.783850 18 1 0 -0.173754 -1.358924 -1.783513 19 6 0 1.459581 1.142242 -0.243450 20 6 0 1.460014 -1.141179 -0.243580 21 8 0 1.944549 -2.221950 0.054061 22 8 0 1.943445 2.223263 0.054393 23 8 0 2.146720 0.000700 0.221678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490796 0.000000 3 C 2.499655 1.391386 0.000000 4 C 2.894127 2.393153 1.398370 0.000000 5 C 2.519564 2.711445 2.393214 1.391221 0.000000 6 C 1.521680 2.519582 2.894372 2.499869 1.490680 7 H 2.207426 1.103035 2.166065 3.395220 3.804235 8 H 1.125747 2.119952 2.990086 3.478429 3.258411 9 H 1.123267 2.151509 3.391940 3.835469 3.293361 10 H 3.991024 3.392141 2.170945 1.100254 2.171404 11 H 3.508804 3.803892 3.395201 2.166076 1.103008 12 H 2.179164 3.292338 3.835028 3.391745 2.151632 13 H 2.169646 3.259851 3.480053 2.991369 2.119568 14 H 3.480861 2.171621 1.100230 2.171003 3.392257 15 C 2.721056 2.149091 2.683345 3.029020 2.907297 16 C 3.090248 2.904876 3.028503 2.684648 2.152702 17 H 2.638269 2.363590 3.340414 3.868272 3.601404 18 H 3.331014 3.598961 3.867335 3.340704 2.365890 19 C 3.890787 2.816629 2.859890 3.373178 3.760680 20 C 4.314174 3.757962 3.372102 2.860820 2.819372 21 O 5.302295 4.833186 4.249088 3.441739 3.365435 22 O 4.620595 3.363081 3.440840 4.249976 4.835562 23 O 4.670281 3.700931 3.276730 3.277804 3.703609 6 7 8 9 10 6 C 0.000000 7 H 3.508737 0.000000 8 H 2.169370 2.590451 0.000000 9 H 2.179192 2.490032 1.801591 0.000000 10 H 3.481200 4.305387 4.513825 4.932002 0.000000 11 H 2.207596 4.888259 4.213769 4.172093 2.508498 12 H 1.123245 4.171243 2.902902 2.291622 4.310682 13 H 1.125815 4.214651 2.260255 2.902294 3.837505 14 H 3.991215 2.508519 3.835908 4.310777 2.504770 15 C 3.090374 2.553600 3.787479 2.719276 3.835430 16 C 2.722024 3.661487 4.187154 3.259390 3.344375 17 H 3.331386 2.454475 3.636703 2.210609 4.783980 18 H 2.638543 4.393973 4.400977 3.333977 4.009474 19 C 4.314768 2.952173 4.835553 4.043288 3.860969 20 C 3.891249 4.458134 5.342628 4.645425 3.031017 21 O 4.621159 5.602915 6.286720 5.701141 3.267122 22 O 5.302740 3.109120 5.428928 4.724040 4.669944 23 O 4.670837 4.107364 5.641265 4.982564 3.399051 11 12 13 14 15 11 H 0.000000 12 H 2.490239 0.000000 13 H 2.590615 1.801424 0.000000 14 H 4.305439 4.931542 4.515402 0.000000 15 C 3.663353 3.258849 4.187508 3.343142 0.000000 16 C 2.556532 2.719174 3.788864 3.834931 1.408469 17 H 4.395784 3.333561 4.401281 4.009186 1.093197 18 H 2.456477 2.210121 3.637056 4.783117 2.241343 19 C 4.460324 4.645196 5.343766 3.029927 1.493047 20 C 2.954695 4.042792 4.836808 3.859965 2.333450 21 O 3.111585 4.723651 5.430463 4.669105 3.542453 22 O 5.604876 5.700870 6.287684 3.265940 2.507672 23 O 4.109683 4.982207 5.642631 3.397883 2.364335 16 17 18 19 20 16 C 0.000000 17 H 2.241064 0.000000 18 H 1.093101 2.717857 0.000000 19 C 2.333451 2.255937 3.360865 0.000000 20 C 1.492827 3.360636 2.255661 2.283421 0.000000 21 O 2.507513 4.548630 2.934059 3.411964 1.221241 22 O 3.542450 2.934436 4.548901 1.221246 3.412033 23 O 2.364242 3.354688 3.354694 1.411249 1.411353 21 22 23 21 O 0.000000 22 O 4.445213 0.000000 23 O 2.238111 2.238100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.404722 -0.762037 -0.498797 2 6 0 1.295101 -1.355843 0.300333 3 6 0 0.814909 -0.699155 1.429107 4 6 0 0.816370 0.699214 1.429376 5 6 0 1.298707 1.355600 0.301544 6 6 0 2.405927 0.759642 -0.499095 7 1 0 1.153065 -2.444248 0.191312 8 1 0 3.372457 -1.131834 -0.058290 9 1 0 2.367251 -1.147197 -1.553300 10 1 0 0.293041 1.252755 2.223277 11 1 0 1.157374 2.444009 0.191922 12 1 0 2.367834 1.144425 -1.553690 13 1 0 3.374806 1.128419 -0.060077 14 1 0 0.291068 -1.252015 2.223111 15 6 0 -0.263781 -0.704416 -1.027870 16 6 0 -0.263543 0.704052 -1.028489 17 1 0 0.178866 -1.359259 -1.783070 18 1 0 0.180122 1.358598 -1.783209 19 6 0 -1.459383 -1.141232 -0.247538 20 6 0 -1.458328 1.142189 -0.248068 21 8 0 -1.943035 2.223328 0.047952 22 8 0 -1.944829 -2.221885 0.049064 23 8 0 -2.147148 0.000840 0.215360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599577 0.8643938 0.6531536 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1580015765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512109606901E-01 A.U. after 13 cycles Convg = 0.5797D-08 -V/T = 0.9989 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 -0.000193881 0.000488173 0.000065192 2 6 -0.001481183 0.001860424 -0.000283787 3 6 0.000180135 -0.001686979 0.001404622 4 6 0.000181842 0.001644825 0.001412069 5 6 -0.001241226 -0.001760814 -0.000466285 6 6 -0.000251178 -0.000548103 0.000130261 7 1 0.000230618 -0.000106560 0.000440792 8 1 -0.000263201 0.000018578 -0.000014636 9 1 -0.000198019 -0.000284225 0.000406067 10 1 -0.000329119 -0.000337479 0.000416083 11 1 0.000197862 0.000120350 0.000450376 12 1 -0.000168298 0.000267845 0.000396650 13 1 -0.000266590 0.000030313 -0.000030166 14 1 -0.000305941 0.000341770 0.000404262 15 6 0.002423444 0.000234675 0.001405482 16 6 0.002364897 -0.000280480 0.001520856 17 1 0.001772523 -0.000834952 -0.001348618 18 1 0.001722339 0.000843872 -0.001325420 19 6 -0.000098660 -0.002055942 -0.001125530 20 6 -0.000083078 0.002062361 -0.001182540 21 8 -0.000890645 0.002075252 -0.000386960 22 8 -0.000896874 -0.002095405 -0.000419155 23 8 -0.002405766 0.000002502 -0.001869616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423444 RMS 0.001082501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002805940 RMS 0.000422321 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02582 -0.00888 0.00776 0.00903 0.01240 Eigenvalues --- 0.01389 0.01820 0.01836 0.01881 0.02314 Eigenvalues --- 0.02400 0.02857 0.03104 0.03314 0.03459 Eigenvalues --- 0.03549 0.03670 0.03900 0.04115 0.04317 Eigenvalues --- 0.04451 0.04831 0.04858 0.05381 0.05756 Eigenvalues --- 0.06463 0.06749 0.07063 0.07335 0.07800 Eigenvalues --- 0.08052 0.08522 0.09054 0.09074 0.10621 Eigenvalues --- 0.12079 0.12397 0.12610 0.14650 0.15277 Eigenvalues --- 0.15881 0.16998 0.17365 0.22219 0.22450 Eigenvalues --- 0.24858 0.25051 0.25591 0.26223 0.27234 Eigenvalues --- 0.27427 0.30388 0.30910 0.30917 0.31113 Eigenvalues --- 0.33582 0.33590 0.35388 0.37035 0.40695 Eigenvalues --- 0.44802 0.95323 0.95765 Eigenvectors required to have negative eigenvalues: R9 R20 R29 R27 R21 1 0.32711 0.32613 0.22463 0.22343 0.22105 R10 R11 R22 R17 R14 1 0.22025 0.20498 0.20367 0.18747 0.18620 RFO step: Lambda0=9.287191730D-05 Lambda=-9.28441071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.01895783 RMS(Int)= 0.00085478 Iteration 2 RMS(Cart)= 0.00046570 RMS(Int)= 0.00044639 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00044639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81720 -0.00021 0.00000 0.00389 0.00401 2.82121 R2 2.87556 0.00029 0.00000 0.00221 0.00266 2.87822 R3 2.12735 0.00023 0.00000 0.00202 0.00202 2.12937 R4 2.12267 -0.00042 0.00000 -0.00441 -0.00433 2.11833 R5 5.14205 0.00041 0.00000 0.00645 0.00608 5.14813 R6 4.98561 0.00037 0.00000 0.10141 0.10216 5.08776 R7 2.62934 0.00108 0.00000 0.02819 0.02856 2.65790 R8 2.08443 -0.00028 0.00000 0.00176 0.00192 2.08635 R9 4.06119 0.00068 0.00000 -0.04545 -0.04579 4.01540 R10 4.46654 0.00052 0.00000 0.06806 0.06791 4.53445 R11 5.32266 -0.00053 0.00000 -0.01126 -0.01190 5.31075 R12 2.64254 -0.00078 0.00000 -0.02434 -0.02371 2.61883 R13 2.07913 0.00032 0.00000 0.00258 0.00258 2.08171 R14 5.07079 0.00104 0.00000 0.04516 0.04528 5.11607 R15 2.62903 0.00107 0.00000 0.02773 0.02803 2.65706 R16 2.07918 0.00031 0.00000 0.00257 0.00257 2.08174 R17 5.07325 0.00102 0.00000 0.04872 0.04885 5.12210 R18 2.81698 -0.00021 0.00000 0.00358 0.00366 2.82064 R19 2.08438 -0.00028 0.00000 0.00158 0.00175 2.08613 R20 4.06802 0.00063 0.00000 -0.03897 -0.03931 4.02871 R21 4.47088 0.00049 0.00000 0.07078 0.07064 4.54153 R22 5.32784 -0.00055 0.00000 -0.00579 -0.00644 5.32140 R23 2.12262 -0.00041 0.00000 -0.00449 -0.00444 2.11818 R24 2.12748 0.00021 0.00000 0.00189 0.00189 2.12937 R25 5.14388 0.00040 0.00000 0.00948 0.00913 5.15301 R26 4.98612 0.00035 0.00000 0.10130 0.10198 5.08810 R27 4.82560 0.00036 0.00000 -0.03709 -0.03710 4.78851 R28 5.13869 0.00024 0.00000 0.05048 0.05028 5.18896 R29 4.83115 0.00033 0.00000 -0.03046 -0.03054 4.80060 R30 5.13849 0.00024 0.00000 0.04685 0.04664 5.18513 R31 2.66162 -0.00128 0.00000 0.01015 0.00948 2.67110 R32 2.06584 -0.00031 0.00000 0.00231 0.00320 2.06905 R33 2.82145 -0.00281 0.00000 -0.02660 -0.02616 2.79529 R34 2.06566 -0.00031 0.00000 0.00170 0.00252 2.06818 R35 2.82103 -0.00280 0.00000 -0.02733 -0.02690 2.79413 R36 2.30782 -0.00231 0.00000 -0.00965 -0.00965 2.29817 R37 2.66687 -0.00280 0.00000 -0.02751 -0.02785 2.63903 R38 2.30781 -0.00228 0.00000 -0.00951 -0.00951 2.29830 R39 2.66707 -0.00281 0.00000 -0.02727 -0.02761 2.63947 A1 1.98123 0.00003 0.00000 -0.00572 -0.00599 1.97524 A2 1.87470 -0.00003 0.00000 -0.00997 -0.00971 1.86499 A3 1.91965 0.00007 0.00000 0.00572 0.00584 1.92549 A4 1.90486 0.00007 0.00000 -0.01326 -0.01481 1.89005 A5 1.92062 -0.00019 0.00000 0.00332 0.00359 1.92421 A6 1.55036 -0.00015 0.00000 0.00146 0.00133 1.55169 A7 1.79973 -0.00028 0.00000 -0.01171 -0.01198 1.78775 A8 1.85812 0.00006 0.00000 0.02118 0.02208 1.88020 A9 2.75467 0.00010 0.00000 -0.01555 -0.01676 2.73791 A10 2.57063 0.00020 0.00000 0.03062 0.03162 2.60225 A11 0.97309 0.00006 0.00000 0.01891 0.01962 0.99270 A12 2.09874 -0.00007 0.00000 -0.01614 -0.01691 2.08182 A13 2.02183 0.00032 0.00000 0.00685 0.00630 2.02813 A14 2.20592 -0.00060 0.00000 0.01226 0.01236 2.21828 A15 2.09607 -0.00019 0.00000 -0.01134 -0.01160 2.08447 A16 2.15650 -0.00022 0.00000 0.02685 0.02644 2.18294 A17 1.35342 0.00023 0.00000 0.03569 0.03578 1.38921 A18 1.42088 0.00018 0.00000 0.01153 0.01185 1.43273 A19 1.50077 0.00009 0.00000 -0.00092 -0.00068 1.50009 A20 0.88513 -0.00056 0.00000 -0.00878 -0.00916 0.87597 A21 2.06208 0.00001 0.00000 -0.00594 -0.00625 2.05584 A22 2.10903 -0.00002 0.00000 -0.01848 -0.01742 2.09161 A23 2.09769 -0.00001 0.00000 0.02762 0.02672 2.12441 A24 1.57335 -0.00006 0.00000 0.00444 0.00427 1.57762 A25 2.05828 0.00004 0.00000 0.02994 0.02922 2.08750 A26 2.06237 0.00001 0.00000 -0.00620 -0.00653 2.05583 A27 2.09757 -0.00001 0.00000 0.02782 0.02695 2.12452 A28 1.57200 -0.00004 0.00000 0.00232 0.00218 1.57418 A29 2.10888 -0.00001 0.00000 -0.01839 -0.01733 2.09155 A30 2.05824 0.00004 0.00000 0.03125 0.03056 2.08881 A31 2.09937 -0.00006 0.00000 -0.01521 -0.01595 2.08342 A32 2.09637 -0.00019 0.00000 -0.01145 -0.01171 2.08465 A33 2.15439 -0.00020 0.00000 0.02554 0.02520 2.17958 A34 1.35235 0.00024 0.00000 0.03514 0.03526 1.38761 A35 2.02227 0.00031 0.00000 0.00677 0.00626 2.02853 A36 2.20356 -0.00058 0.00000 0.01045 0.01057 2.21413 A37 1.42083 0.00018 0.00000 0.01235 0.01263 1.43346 A38 1.50076 0.00009 0.00000 -0.00002 0.00020 1.50096 A39 0.88405 -0.00055 0.00000 -0.00971 -0.01004 0.87401 A40 1.98133 0.00002 0.00000 -0.00639 -0.00664 1.97468 A41 1.92061 -0.00018 0.00000 0.00327 0.00353 1.92414 A42 1.90516 0.00005 0.00000 -0.01264 -0.01385 1.89131 A43 1.54963 -0.00015 0.00000 0.00015 0.00006 1.54969 A44 1.79921 -0.00028 0.00000 -0.01287 -0.01310 1.78611 A45 1.91998 0.00005 0.00000 0.00408 0.00420 1.92417 A46 1.87425 0.00000 0.00000 -0.00738 -0.00719 1.86707 A47 1.85782 0.00006 0.00000 0.02040 0.02105 1.87887 A48 0.97242 0.00005 0.00000 0.01613 0.01679 0.98921 A49 2.75584 0.00012 0.00000 -0.01236 -0.01346 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2.50846 -0.00012 0.00000 -0.04827 -0.04861 2.45985 D96 1.39884 -0.00003 0.00000 -0.05683 -0.05723 1.34161 D97 2.36774 -0.00002 0.00000 -0.04656 -0.04707 2.32067 D98 -2.17743 0.00002 0.00000 -0.04712 -0.04742 -2.22485 D99 1.79039 0.00013 0.00000 -0.04028 -0.04008 1.75031 D100 -0.30497 -0.00022 0.00000 -0.05551 -0.05592 -0.36089 D101 0.55362 0.00006 0.00000 0.05088 0.05035 0.60397 D102 2.71430 -0.00011 0.00000 0.05364 0.05334 2.76764 D103 -1.55392 -0.00001 0.00000 0.07585 0.07650 -1.47742 D104 -2.96744 0.00016 0.00000 -0.00682 -0.00717 -2.97462 D105 -0.80676 -0.00001 0.00000 -0.00405 -0.00418 -0.81095 D106 1.20821 0.00009 0.00000 0.01816 0.01898 1.22718 D107 -1.13452 0.00016 0.00000 0.00649 0.00629 -1.12823 D108 1.02616 -0.00001 0.00000 0.00926 0.00928 1.03544 D109 3.04113 0.00009 0.00000 0.03147 0.03244 3.07357 D110 1.72361 -0.00020 0.00000 -0.02809 -0.02789 1.69572 D111 -0.58989 -0.00005 0.00000 -0.01032 -0.01011 -0.60001 D112 -2.49062 -0.00019 0.00000 -0.02046 -0.02021 -2.51083 D113 1.47906 -0.00004 0.00000 -0.00269 -0.00243 1.47663 D114 -0.40668 0.00008 0.00000 -0.00829 -0.00834 -0.41502 D115 -2.72018 0.00024 0.00000 0.00948 0.00944 -2.71074 D116 -1.84089 -0.00005 0.00000 -0.02388 -0.02422 -1.86511 D117 2.12879 0.00010 0.00000 -0.00611 -0.00644 2.12235 D118 1.55399 -0.00005 0.00000 -0.00370 -0.00361 1.55038 D119 2.64643 -0.00005 0.00000 -0.00200 -0.00202 2.64441 D120 0.00012 0.00000 0.00000 0.00006 0.00007 0.00019 D121 2.00145 -0.00006 0.00000 -0.00336 -0.00344 1.99801 D122 -0.97871 -0.00004 0.00000 0.09433 0.09389 -0.88482 D123 0.11374 -0.00004 0.00000 0.09603 0.09547 0.20921 D124 -2.53258 0.00001 0.00000 0.09809 0.09756 -2.43501 D125 -0.53125 -0.00005 0.00000 0.09467 0.09405 -0.43720 D126 0.97945 -0.00001 0.00000 -0.03535 -0.03518 0.94427 D127 -0.96110 0.00000 0.00000 0.00449 0.00466 -0.95643 D128 -0.50971 0.00010 0.00000 0.00132 0.00129 -0.50842 D129 -0.00007 0.00000 0.00000 -0.00003 -0.00004 -0.00010 D130 -0.51433 -0.00004 0.00000 -0.00487 -0.00488 -0.51921 D131 0.39266 -0.00007 0.00000 -0.00336 -0.00341 0.38924 D132 1.23502 0.00018 0.00000 0.06237 0.06179 1.29681 D133 -2.36718 -0.00026 0.00000 -0.01876 -0.01874 -2.38591 D134 -0.45129 -0.00010 0.00000 0.00349 0.00369 -0.44760 D135 0.00010 0.00000 0.00000 0.00032 0.00031 0.00042 D136 0.50974 -0.00010 0.00000 -0.00103 -0.00101 0.50873 D137 -0.00452 -0.00014 0.00000 -0.00587 -0.00585 -0.01037 D138 0.90246 -0.00018 0.00000 -0.00436 -0.00439 0.89808 D139 1.74482 0.00007 0.00000 0.06138 0.06082 1.80564 D140 -1.85737 -0.00037 0.00000 -0.01976 -0.01971 -1.87708 D141 0.00029 0.00000 0.00000 0.00050 0.00049 0.00078 D142 0.45168 0.00010 0.00000 -0.00267 -0.00288 0.44880 D143 0.96132 0.00000 0.00000 -0.00402 -0.00421 0.95711 D144 0.44706 -0.00004 0.00000 -0.00886 -0.00905 0.43801 D145 1.35404 -0.00008 0.00000 -0.00735 -0.00758 1.34646 D146 2.19640 0.00017 0.00000 0.05839 0.05762 2.25402 D147 -1.40579 -0.00027 0.00000 -0.02274 -0.02291 -1.42870 D148 -0.44668 0.00005 0.00000 0.00987 0.01007 -0.43661 D149 0.00472 0.00014 0.00000 0.00670 0.00669 0.01141 D150 0.51436 0.00004 0.00000 0.00535 0.00536 0.51972 D151 0.00010 0.00000 0.00000 0.00052 0.00052 0.00062 D152 0.90708 -0.00003 0.00000 0.00203 0.00199 0.90907 D153 1.74944 0.00022 0.00000 0.06776 0.06719 1.81663 D154 -1.85275 -0.00022 0.00000 -0.01337 -0.01333 -1.86609 D155 -1.35399 0.00008 0.00000 0.00768 0.00793 -1.34606 D156 -0.90260 0.00018 0.00000 0.00451 0.00455 -0.89805 D157 -0.39296 0.00008 0.00000 0.00316 0.00323 -0.38973 D158 -0.90722 0.00004 0.00000 -0.00167 -0.00161 -0.90883 D159 -0.00024 0.00000 0.00000 -0.00016 -0.00014 -0.00038 D160 0.84212 0.00025 0.00000 0.06557 0.06506 0.90718 D161 -2.76007 -0.00019 0.00000 -0.01556 -0.01547 -2.77554 D162 -2.19751 -0.00018 0.00000 -0.06033 -0.05955 -2.25706 D163 -1.74612 -0.00008 0.00000 -0.06351 -0.06293 -1.80905 D164 -1.23648 -0.00018 0.00000 -0.06486 -0.06425 -1.30073 D165 -1.75074 -0.00022 0.00000 -0.06969 -0.06910 -1.81983 D166 -0.84376 -0.00025 0.00000 -0.06818 -0.06763 -0.91138 D167 -0.00139 0.00000 0.00000 -0.00245 -0.00242 -0.00382 D168 2.67960 -0.00044 0.00000 -0.08358 -0.08295 2.59665 D169 1.40661 0.00026 0.00000 0.02373 0.02389 1.43051 D170 1.85800 0.00036 0.00000 0.02056 0.02052 1.87852 D171 2.36764 0.00026 0.00000 0.01921 0.01919 2.38684 D172 1.85338 0.00022 0.00000 0.01437 0.01435 1.86773 D173 2.76036 0.00019 0.00000 0.01588 0.01582 2.77618 D174 -2.68046 0.00044 0.00000 0.08162 0.08102 -2.59944 D175 0.00053 0.00000 0.00000 0.00049 0.00049 0.00103 D176 -1.27312 -0.00002 0.00000 0.03472 0.03467 -1.23846 D177 1.87922 0.00013 0.00000 0.00121 0.00115 1.88037 D178 -1.64078 0.00000 0.00000 0.03649 0.03650 -1.60427 D179 1.51156 0.00015 0.00000 0.00298 0.00299 1.51455 D180 -0.79926 -0.00005 0.00000 0.03811 0.03807 -0.76118 D181 2.35308 0.00010 0.00000 0.00460 0.00456 2.35764 D182 -0.73342 -0.00008 0.00000 0.04414 0.04445 -0.68897 D183 2.41892 0.00008 0.00000 0.01062 0.01094 2.42985 D184 3.12176 -0.00017 0.00000 0.03124 0.03121 -3.13021 D185 -0.00908 -0.00001 0.00000 -0.00227 -0.00231 -0.01139 D186 0.40870 0.00034 0.00000 0.11588 0.11605 0.52475 D187 -2.72214 0.00050 0.00000 0.08237 0.08253 -2.63961 D188 1.64114 0.00000 0.00000 -0.03826 -0.03826 1.60288 D189 -1.51187 -0.00015 0.00000 -0.00321 -0.00319 -1.51506 D190 1.27377 0.00002 0.00000 -0.03594 -0.03585 1.23792 D191 -1.87923 -0.00012 0.00000 -0.00090 -0.00079 -1.88002 D192 0.80035 0.00005 0.00000 -0.03872 -0.03869 0.76167 D193 -2.35265 -0.00010 0.00000 -0.00367 -0.00362 -2.35627 D194 0.73447 0.00007 0.00000 -0.04523 -0.04550 0.68897 D195 -2.41853 -0.00008 0.00000 -0.01018 -0.01044 -2.42897 D196 -3.12200 0.00016 0.00000 -0.03360 -0.03361 3.12758 D197 0.00818 0.00002 0.00000 0.00145 0.00146 0.00964 D198 -0.40695 -0.00035 0.00000 -0.11559 -0.11582 -0.52277 D199 2.72323 -0.00050 0.00000 -0.08054 -0.08076 2.64247 D200 0.93323 0.00033 0.00000 -0.00941 -0.00940 0.92383 D201 0.01420 0.00002 0.00000 0.00319 0.00323 0.01744 D202 -3.11888 0.00015 0.00000 -0.02342 -0.02316 3.14115 D203 -0.93386 -0.00032 0.00000 0.00898 0.00899 -0.92486 D204 -0.01387 -0.00003 0.00000 -0.00288 -0.00291 -0.01678 D205 3.11869 -0.00014 0.00000 0.02495 0.02468 -3.13981 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.140463 0.001800 NO RMS Displacement 0.019074 0.001200 NO Predicted change in Energy=-2.915902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404257 0.760980 -0.505522 2 6 0 -1.279529 1.347678 0.281612 3 6 0 -0.839244 0.692344 1.445626 4 6 0 -0.841021 -0.693479 1.446821 5 6 0 -1.283367 -1.349477 0.284501 6 6 0 -2.405222 -0.762107 -0.505654 7 1 0 -1.132815 2.437592 0.184213 8 1 0 -3.359557 1.115200 -0.024230 9 1 0 -2.387532 1.149033 -1.557052 10 1 0 -0.372901 -1.272670 2.258578 11 1 0 -1.136291 -2.439231 0.187158 12 1 0 -2.383792 -1.149902 -1.557109 13 1 0 -3.363366 -1.116553 -0.030216 14 1 0 -0.369736 1.271625 2.256494 15 6 0 0.269663 0.707273 -1.024113 16 6 0 0.271146 -0.706213 -1.024966 17 1 0 -0.129351 1.339191 -1.824273 18 1 0 -0.129123 -1.338705 -1.823419 19 6 0 1.468108 1.129893 -0.267037 20 6 0 1.469026 -1.127752 -0.267591 21 8 0 1.951554 -2.197828 0.050632 22 8 0 1.949946 2.200530 0.050078 23 8 0 2.156271 0.001384 0.183678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492919 0.000000 3 C 2.502189 1.406500 0.000000 4 C 2.893233 2.390883 1.385824 0.000000 5 C 2.516855 2.697159 2.390499 1.406055 0.000000 6 C 1.523087 2.517570 2.893994 2.502717 1.492617 7 H 2.214346 1.104049 2.173301 3.388647 3.791387 8 H 1.126815 2.115207 2.948094 3.431957 3.237362 9 H 1.120973 2.155879 3.409081 3.848350 3.294397 10 H 3.987779 3.405377 2.177073 1.101612 2.175276 11 H 3.511252 3.790794 3.388029 2.172921 1.103934 12 H 2.181221 3.292142 3.846546 3.407648 2.154599 13 H 2.161234 3.242228 3.438227 2.953448 2.116529 14 H 3.468251 2.175699 1.101595 2.176996 3.404945 15 C 2.724274 2.124861 2.707307 3.049794 2.890432 16 C 3.095199 2.886209 3.048401 2.710499 2.131901 17 H 2.692329 2.399528 3.408020 3.916412 3.606608 18 H 3.364783 3.601561 3.913577 3.408458 2.403273 19 C 3.897202 2.810330 2.906638 3.405008 3.744608 20 C 4.315813 3.739509 3.402348 2.909316 2.815961 21 O 5.294992 4.802485 4.252958 3.465672 3.352478 22 O 4.619533 3.348205 3.464356 4.256252 4.807475 23 O 4.674441 3.691453 3.323109 3.325978 3.696769 6 7 8 9 10 6 C 0.000000 7 H 3.511838 0.000000 8 H 2.160279 2.598182 0.000000 9 H 2.181331 2.503338 1.815357 0.000000 10 H 3.468714 4.318160 4.453453 4.947971 0.000000 11 H 2.214254 4.876825 4.197806 4.181329 2.496880 12 H 1.120894 4.179386 2.903881 2.298939 4.314884 13 H 1.126816 4.201581 2.231764 2.901096 3.769062 14 H 3.988574 2.497221 3.763668 4.316209 2.544298 15 C 3.095624 2.533970 3.786478 2.745881 3.887046 16 C 2.726857 3.649209 4.183422 3.285365 3.393719 17 H 3.366571 2.499488 3.704668 2.281874 4.852918 18 H 2.692507 4.392995 4.437841 3.370490 4.089803 19 C 4.317324 2.945930 4.833790 4.065768 3.942127 20 C 3.898739 4.436821 5.329660 4.660418 3.129733 21 O 4.620849 5.569407 6.260164 5.710849 3.336770 22 O 5.296559 3.094771 5.419805 4.743651 4.726120 23 O 4.676036 4.093067 5.631001 4.999339 3.510718 11 12 13 14 15 11 H 0.000000 12 H 2.502218 0.000000 13 H 2.599345 1.814409 0.000000 14 H 4.317431 4.946088 4.460298 0.000000 15 C 3.652995 3.282379 4.184863 3.389647 0.000000 16 C 2.540369 2.743854 3.790459 3.884655 1.413487 17 H 4.397301 3.368898 4.439389 4.088399 1.094892 18 H 2.503590 2.278179 3.704761 4.849474 2.232475 19 C 4.441603 4.658207 5.333456 3.125055 1.479203 20 C 2.952025 4.062949 4.838232 3.938154 2.319076 21 O 3.100274 4.741119 5.424396 4.721368 3.524691 22 O 5.574140 5.708742 6.264246 3.333476 2.491396 23 O 4.098485 4.996797 5.635773 3.505822 2.348687 16 17 18 19 20 16 C 0.000000 17 H 2.232256 0.000000 18 H 1.094436 2.677897 0.000000 19 C 2.319151 2.240684 3.326778 0.000000 20 C 1.478590 3.326240 2.240353 2.257645 0.000000 21 O 2.491104 4.511756 2.929058 3.377627 1.216208 22 O 3.524662 2.928920 4.512062 1.216138 3.377818 23 O 2.348449 3.323502 3.323749 1.396512 1.396745 21 22 23 21 O 0.000000 22 O 4.398358 0.000000 23 O 2.212723 2.212840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.401491 -0.764451 -0.520469 2 6 0 1.282646 -1.349109 0.276504 3 6 0 0.853188 -0.692511 1.443846 4 6 0 0.856952 0.693308 1.444254 5 6 0 1.290356 1.348038 0.277858 6 6 0 2.404628 0.758632 -0.521458 7 1 0 1.133556 -2.438866 0.180961 8 1 0 3.360334 -1.119776 -0.047101 9 1 0 2.375292 -1.153053 -1.571604 10 1 0 0.396563 1.273611 2.259630 11 1 0 1.144014 2.437949 0.181158 12 1 0 2.374831 1.145885 -1.572910 13 1 0 3.367276 1.111965 -0.054363 14 1 0 0.389749 -1.270678 2.258990 15 6 0 -0.276654 -0.707200 -1.016389 16 6 0 -0.276126 0.706286 -1.018016 17 1 0 0.114656 -1.340124 -1.819553 18 1 0 0.118256 1.337770 -1.820189 19 6 0 -1.469234 -1.127691 -0.248938 20 6 0 -1.466936 1.129952 -0.250742 21 8 0 -1.945219 2.200891 0.070967 22 8 0 -1.949891 -2.197464 0.072850 23 8 0 -2.151938 0.002047 0.206970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701541 0.8589913 0.6552579 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4153391306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512705629056E-01 A.U. after 15 cycles Convg = 0.2704D-08 -V/T = 0.9989 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 0.000691617 -0.000104475 0.003326837 2 6 0.008102610 -0.001511637 -0.008049969 3 6 0.000232188 0.000210167 0.000162975 4 6 0.000245824 -0.000118071 0.000152274 5 6 0.008150770 0.001393733 -0.008054585 6 6 0.000926315 0.000134961 0.003098167 7 1 -0.000114128 -0.000975139 0.000107191 8 1 -0.000273128 0.001201150 -0.002082034 9 1 -0.000378791 0.000310309 0.000330605 10 1 -0.000346951 0.001523593 -0.000023640 11 1 -0.000092018 0.000948770 0.000061805 12 1 -0.000427407 -0.000319022 0.000164702 13 1 -0.000145761 -0.001113019 -0.001935566 14 1 -0.000368980 -0.001500997 -0.000023721 15 6 -0.016766719 0.012346046 0.000891051 16 6 -0.016910219 -0.012245353 0.001056023 17 1 0.000535415 -0.000415074 -0.000294346 18 1 0.000452788 0.000302505 -0.000407405 19 6 -0.002464476 0.006397616 0.000664086 20 6 -0.002357816 -0.006566650 0.000830170 21 8 0.004818904 -0.013741887 0.001910146 22 8 0.004828565 0.013824525 0.001963771 23 8 0.011661398 0.000017948 0.006151462 ------------------------------------------------------------------- Cartesian Forces: Max 0.016910219 RMS 0.005224659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014674097 RMS 0.001993364 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03657 0.00778 0.00832 0.00919 0.01255 Eigenvalues --- 0.01362 0.01791 0.01801 0.01902 0.02298 Eigenvalues --- 0.02347 0.02858 0.03061 0.03344 0.03507 Eigenvalues --- 0.03591 0.03739 0.03920 0.04154 0.04383 Eigenvalues --- 0.04431 0.04786 0.04893 0.05387 0.05798 Eigenvalues --- 0.06332 0.06709 0.06981 0.07322 0.07756 Eigenvalues --- 0.07964 0.08348 0.08589 0.08803 0.10249 Eigenvalues --- 0.12105 0.12275 0.12724 0.14906 0.15276 Eigenvalues --- 0.16136 0.17101 0.17337 0.22135 0.22394 Eigenvalues --- 0.24760 0.24988 0.25479 0.26206 0.26916 Eigenvalues --- 0.27231 0.30428 0.30909 0.30917 0.30966 Eigenvalues --- 0.33581 0.33590 0.35331 0.37150 0.40638 Eigenvalues --- 0.45735 0.95323 0.96247 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.31708 0.31139 0.22115 0.21723 0.17883 R22 R10 R21 R14 R17 1 0.17383 0.14327 0.14190 0.13119 0.12964 RFO step: Lambda0=2.883141072D-03 Lambda=-3.25649518D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00991500 RMS(Int)= 0.00034554 Iteration 2 RMS(Cart)= 0.00016144 RMS(Int)= 0.00018950 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 0.00070 0.00000 -0.00292 -0.00279 2.81842 R2 2.87822 0.00268 0.00000 0.00367 0.00386 2.88208 R3 2.12937 -0.00028 0.00000 -0.00027 -0.00027 2.12910 R4 2.11833 0.00004 0.00000 0.00090 0.00090 2.11923 R5 5.14813 -0.00167 0.00000 0.01620 0.01608 5.16421 R6 5.08776 0.00009 0.00000 -0.03902 -0.03883 5.04893 R7 2.65790 0.00093 0.00000 -0.01986 -0.01967 2.63823 R8 2.08635 0.00028 0.00000 -0.00255 -0.00251 2.08384 R9 4.01540 -0.00370 0.00000 0.06361 0.06343 4.07884 R10 4.53445 -0.00162 0.00000 -0.00543 -0.00549 4.52896 R11 5.31075 0.00142 0.00000 0.03682 0.03650 5.34726 R12 2.61883 0.00166 0.00000 0.02030 0.02054 2.63937 R13 2.08171 -0.00096 0.00000 -0.00140 -0.00140 2.08032 R14 5.11607 -0.00131 0.00000 -0.00081 -0.00078 5.11528 R15 2.65706 0.00100 0.00000 -0.01940 -0.01923 2.63783 R16 2.08174 -0.00097 0.00000 -0.00141 -0.00141 2.08033 R17 5.12210 -0.00130 0.00000 -0.00346 -0.00344 5.11867 R18 2.82064 0.00074 0.00000 -0.00259 -0.00249 2.81814 R19 2.08613 0.00028 0.00000 -0.00242 -0.00238 2.08376 R20 4.02871 -0.00372 0.00000 0.05764 0.05748 4.08619 R21 4.54153 -0.00165 0.00000 -0.00855 -0.00861 4.53292 R22 5.32140 0.00142 0.00000 0.03211 0.03180 5.35319 R23 2.11818 0.00014 0.00000 0.00117 0.00116 2.11934 R24 2.12937 -0.00034 0.00000 -0.00038 -0.00038 2.12899 R25 5.15301 -0.00172 0.00000 0.01377 0.01366 5.16667 R26 5.08810 0.00010 0.00000 -0.03962 -0.03946 5.04864 R27 4.78851 -0.00246 0.00000 0.04760 0.04765 4.83615 R28 5.18896 -0.00085 0.00000 -0.01507 -0.01504 5.17392 R29 4.80060 -0.00246 0.00000 0.04231 0.04232 4.84293 R30 5.18513 -0.00087 0.00000 -0.01366 -0.01364 5.17149 R31 2.67110 0.01209 0.00000 -0.00650 -0.00682 2.66428 R32 2.06905 0.00026 0.00000 -0.00317 -0.00281 2.06623 R33 2.79529 0.00886 0.00000 0.01750 0.01766 2.81295 R34 2.06818 0.00037 0.00000 -0.00257 -0.00224 2.06594 R35 2.79413 0.00894 0.00000 0.01816 0.01833 2.81246 R36 2.29817 0.01460 0.00000 0.00883 0.00883 2.30700 R37 2.63903 0.01467 0.00000 0.02314 0.02304 2.66207 R38 2.29830 0.01450 0.00000 0.00875 0.00875 2.30705 R39 2.63947 0.01465 0.00000 0.02297 0.02288 2.66234 A1 1.97524 0.00036 0.00000 0.00616 0.00604 1.98128 A2 1.86499 0.00044 0.00000 0.00305 0.00310 1.86808 A3 1.92549 -0.00041 0.00000 -0.00131 -0.00121 1.92428 A4 1.89005 -0.00047 0.00000 0.00653 0.00584 1.89588 A5 1.92421 0.00047 0.00000 -0.00213 -0.00204 1.92217 A6 1.55169 0.00088 0.00000 -0.00150 -0.00156 1.55013 A7 1.78775 0.00085 0.00000 0.00482 0.00467 1.79242 A8 1.88020 -0.00044 0.00000 -0.01300 -0.01250 1.86770 A9 2.73791 -0.00038 0.00000 0.01546 0.01504 2.75296 A10 2.60225 -0.00039 0.00000 -0.01389 -0.01346 2.58879 A11 0.99270 0.00015 0.00000 -0.01206 -0.01183 0.98088 A12 2.08182 -0.00132 0.00000 0.00879 0.00833 2.09016 A13 2.02813 -0.00018 0.00000 0.00104 0.00072 2.02885 A14 2.21828 0.00229 0.00000 -0.01477 -0.01470 2.20358 A15 2.08447 0.00082 0.00000 0.00872 0.00852 2.09299 A16 2.18294 0.00090 0.00000 -0.02095 -0.02110 2.16184 A17 1.38921 0.00015 0.00000 -0.01922 -0.01920 1.37001 A18 1.43273 0.00012 0.00000 -0.00706 -0.00688 1.42585 A19 1.50009 -0.00055 0.00000 -0.00390 -0.00379 1.49630 A20 0.87597 0.00158 0.00000 -0.00030 -0.00043 0.87554 A21 2.05584 0.00057 0.00000 0.00678 0.00667 2.06250 A22 2.09161 0.00006 0.00000 0.00954 0.00993 2.10154 A23 2.12441 -0.00057 0.00000 -0.01720 -0.01747 2.10694 A24 1.57762 0.00101 0.00000 -0.00344 -0.00350 1.57412 A25 2.08750 0.00050 0.00000 -0.01413 -0.01449 2.07301 A26 2.05583 0.00060 0.00000 0.00692 0.00680 2.06263 A27 2.12452 -0.00058 0.00000 -0.01739 -0.01764 2.10688 A28 1.57418 0.00103 0.00000 -0.00179 -0.00184 1.57234 A29 2.09155 0.00004 0.00000 0.00957 0.00995 2.10150 A30 2.08881 0.00050 0.00000 -0.01480 -0.01514 2.07366 A31 2.08342 -0.00139 0.00000 0.00799 0.00756 2.09099 A32 2.08465 0.00086 0.00000 0.00866 0.00848 2.09313 A33 2.17958 0.00092 0.00000 -0.01942 -0.01956 2.16002 A34 1.38761 0.00015 0.00000 -0.01851 -0.01848 1.36914 A35 2.02853 -0.00013 0.00000 0.00073 0.00045 2.02898 A36 2.21413 0.00228 0.00000 -0.01297 -0.01291 2.20122 A37 1.43346 0.00009 0.00000 -0.00729 -0.00713 1.42633 A38 1.50096 -0.00056 0.00000 -0.00424 -0.00416 1.49680 A39 0.87401 0.00159 0.00000 0.00065 0.00053 0.87455 A40 1.97468 0.00043 0.00000 0.00644 0.00632 1.98101 A41 1.92414 0.00046 0.00000 -0.00202 -0.00193 1.92221 A42 1.89131 -0.00051 0.00000 0.00556 0.00499 1.89631 A43 1.54969 0.00094 0.00000 -0.00035 -0.00040 1.54930 A44 1.78611 0.00095 0.00000 0.00582 0.00569 1.79180 A45 1.92417 -0.00041 0.00000 -0.00057 -0.00048 1.92369 A46 1.86707 0.00040 0.00000 0.00210 0.00213 1.86920 A47 1.87887 -0.00041 0.00000 -0.01227 -0.01187 1.86700 A48 0.98921 0.00015 0.00000 -0.01059 -0.01037 0.97884 A49 2.74238 -0.00042 0.00000 0.01332 0.01293 2.75532 A50 2.60205 -0.00044 0.00000 -0.01387 -0.01350 2.58855 A51 0.95749 0.00021 0.00000 -0.00319 -0.00327 0.95422 A52 0.86653 0.00051 0.00000 -0.00619 -0.00622 0.86031 A53 1.59166 -0.00090 0.00000 0.00064 0.00070 1.59235 A54 2.33527 -0.00028 0.00000 -0.01558 -0.01558 2.31970 A55 0.88311 0.00032 0.00000 -0.00131 -0.00139 0.88171 A56 1.87813 -0.00060 0.00000 0.00015 0.00015 1.87829 A57 0.85271 0.00078 0.00000 -0.00573 -0.00578 0.84693 A58 1.35059 0.00035 0.00000 -0.00315 -0.00330 1.34730 A59 1.56626 -0.00101 0.00000 0.00242 0.00249 1.56875 A60 2.11834 0.00120 0.00000 -0.03586 -0.03577 2.08258 A61 1.43693 -0.00014 0.00000 -0.01100 -0.01093 1.42600 A62 0.98495 0.00034 0.00000 -0.00473 -0.00483 0.98012 A63 2.32364 -0.00032 0.00000 -0.00479 -0.00475 2.31889 A64 1.32088 0.00052 0.00000 -0.03059 -0.03046 1.29042 A65 1.58006 -0.00087 0.00000 -0.01017 -0.01016 1.56991 A66 1.73329 -0.00070 0.00000 0.00054 0.00063 1.73392 A67 0.94301 0.00061 0.00000 -0.02372 -0.02345 0.91956 A68 2.56331 -0.00054 0.00000 -0.01475 -0.01484 2.54846 A69 2.18596 -0.00026 0.00000 0.01503 0.01461 2.20057 A70 1.85998 0.00118 0.00000 0.00749 0.00745 1.86743 A71 2.09949 -0.00083 0.00000 0.00415 0.00324 2.10272 A72 0.95661 0.00021 0.00000 -0.00277 -0.00286 0.95375 A73 0.85098 0.00080 0.00000 -0.00494 -0.00498 0.84600 A74 1.34960 0.00038 0.00000 -0.00263 -0.00276 1.34683 A75 1.56512 -0.00102 0.00000 0.00281 0.00285 1.56797 A76 2.11525 0.00118 0.00000 -0.03448 -0.03439 2.08087 A77 1.43704 -0.00014 0.00000 -0.01105 -0.01098 1.42606 A78 0.88252 0.00036 0.00000 -0.00095 -0.00102 0.88150 A79 1.87612 -0.00058 0.00000 0.00093 0.00091 1.87703 A80 0.86502 0.00054 0.00000 -0.00551 -0.00553 0.85949 A81 1.59015 -0.00091 0.00000 0.00122 0.00126 1.59141 A82 2.33471 -0.00028 0.00000 -0.01532 -0.01531 2.31940 A83 0.98382 0.00038 0.00000 -0.00415 -0.00423 0.97958 A84 2.32036 -0.00030 0.00000 -0.00343 -0.00342 2.31695 A85 1.31939 0.00046 0.00000 -0.02989 -0.02975 1.28963 A86 1.58075 -0.00088 0.00000 -0.01050 -0.01048 1.57027 A87 1.73230 -0.00071 0.00000 0.00089 0.00096 1.73326 A88 0.94120 0.00063 0.00000 -0.02307 -0.02282 0.91838 A89 2.56283 -0.00052 0.00000 -0.01449 -0.01456 2.54827 A90 2.18704 -0.00019 0.00000 0.01431 0.01392 2.20096 A91 1.86047 0.00119 0.00000 0.00730 0.00727 1.86773 A92 2.10045 -0.00090 0.00000 0.00379 0.00295 2.10340 A93 1.84236 0.00061 0.00000 -0.00087 -0.00073 1.84163 A94 2.07304 -0.00110 0.00000 -0.00301 -0.00297 2.07007 A95 2.35461 -0.00043 0.00000 -0.00229 -0.00243 2.35218 A96 1.91086 -0.00111 0.00000 -0.00916 -0.00912 1.90174 A97 2.01752 0.00153 0.00000 0.01186 0.01175 2.02927 A98 1.84130 0.00062 0.00000 -0.00024 -0.00010 1.84119 A99 2.07286 -0.00111 0.00000 -0.00302 -0.00299 2.06987 A100 2.35504 -0.00042 0.00000 -0.00240 -0.00255 2.35249 A101 1.91096 -0.00114 0.00000 -0.00930 -0.00927 1.90169 A102 2.01698 0.00155 0.00000 0.01213 0.01202 2.02900 A103 1.88234 -0.00012 0.00000 0.00388 0.00382 1.88616 D1 -0.60811 -0.00037 0.00000 0.03714 0.03737 -0.57074 D2 2.97567 0.00100 0.00000 -0.00852 -0.00836 2.96730 D3 1.12789 0.00030 0.00000 0.00689 0.00698 1.13486 D4 1.47067 -0.00045 0.00000 0.05082 0.05027 1.52093 D5 -1.22874 0.00092 0.00000 0.00516 0.00453 -1.22421 D6 -3.07652 0.00022 0.00000 0.02057 0.01987 -3.05665 D7 -2.77329 -0.00094 0.00000 0.03640 0.03653 -2.73676 D8 0.81049 0.00043 0.00000 -0.00926 -0.00921 0.80128 D9 -1.03729 -0.00027 0.00000 0.00615 0.00613 -1.03116 D10 0.00275 0.00002 0.00000 -0.00097 -0.00097 0.00178 D11 -2.16093 -0.00011 0.00000 -0.00341 -0.00350 -2.16443 D12 2.07012 0.00043 0.00000 0.00927 0.00898 2.07910 D13 -0.80240 0.00055 0.00000 -0.01708 -0.01711 -0.81951 D14 -1.13546 0.00035 0.00000 -0.01302 -0.01294 -1.14841 D15 -2.06152 -0.00044 0.00000 -0.01283 -0.01249 -2.07401 D16 2.05798 -0.00057 0.00000 -0.01527 -0.01503 2.04296 D17 0.00585 -0.00002 0.00000 -0.00259 -0.00254 0.00331 D18 -2.86668 0.00010 0.00000 -0.02894 -0.02863 -2.89531 D19 3.08345 -0.00011 0.00000 -0.02488 -0.02447 3.05898 D20 2.16863 0.00010 0.00000 0.00021 0.00032 2.16895 D21 0.00494 -0.00003 0.00000 -0.00222 -0.00221 0.00273 D22 -2.04719 0.00052 0.00000 0.01046 0.01027 -2.03692 D23 1.36347 0.00064 0.00000 -0.01590 -0.01581 1.34765 D24 1.03041 0.00043 0.00000 -0.01183 -0.01165 1.01876 D25 0.80506 -0.00054 0.00000 0.01619 0.01621 0.82127 D26 -1.35862 -0.00066 0.00000 0.01375 0.01368 -1.34495 D27 2.87243 -0.00012 0.00000 0.02643 0.02616 2.89859 D28 -0.00010 0.00000 0.00000 0.00008 0.00007 -0.00002 D29 -0.33316 -0.00021 0.00000 0.00414 0.00424 -0.32892 D30 1.13894 -0.00034 0.00000 0.01172 0.01163 1.15057 D31 -1.02474 -0.00046 0.00000 0.00929 0.00910 -1.01565 D32 -3.07688 0.00008 0.00000 0.02196 0.02158 -3.05530 D33 0.33378 0.00020 0.00000 -0.00439 -0.00451 0.32928 D34 0.00072 0.00000 0.00000 -0.00033 -0.00034 0.00038 D35 -1.55038 0.00060 0.00000 -0.00255 -0.00259 -1.55296 D36 -2.64570 -0.00016 0.00000 0.00116 0.00114 -2.64456 D37 0.00019 0.00000 0.00000 -0.00015 -0.00014 0.00004 D38 -1.99877 -0.00064 0.00000 -0.00459 -0.00456 -2.00333 D39 0.87518 0.00095 0.00000 0.05732 0.05769 0.93287 D40 -0.22015 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0.00000 0.00057 0.00052 0.38976 D132 1.29681 0.00035 0.00000 -0.03309 -0.03324 1.26356 D133 -2.38591 0.00031 0.00000 0.01384 0.01384 -2.37207 D134 -0.44760 -0.00004 0.00000 0.00125 0.00132 -0.44628 D135 0.00042 0.00000 0.00000 -0.00019 -0.00019 0.00022 D136 0.50873 0.00016 0.00000 -0.00147 -0.00148 0.50725 D137 -0.01037 0.00024 0.00000 0.00237 0.00236 -0.00801 D138 0.89808 0.00020 0.00000 -0.00099 -0.00104 0.89703 D139 1.80564 0.00051 0.00000 -0.03464 -0.03481 1.77083 D140 -1.87708 0.00048 0.00000 0.01229 0.01228 -1.86480 D141 0.00078 0.00000 0.00000 -0.00033 -0.00033 0.00045 D142 0.44880 0.00003 0.00000 -0.00177 -0.00185 0.44695 D143 0.95711 0.00020 0.00000 -0.00305 -0.00314 0.95397 D144 0.43801 0.00028 0.00000 0.00079 0.00071 0.43871 D145 1.34646 0.00024 0.00000 -0.00257 -0.00270 1.34376 D146 2.25402 0.00055 0.00000 -0.03622 -0.03646 2.21756 D147 -1.42870 0.00051 0.00000 0.01071 0.01063 -1.41807 D148 -0.43661 -0.00029 0.00000 -0.00140 -0.00132 -0.43793 D149 0.01141 -0.00025 0.00000 -0.00284 -0.00283 0.00857 D150 0.51972 -0.00009 0.00000 -0.00411 -0.00412 0.51560 D151 0.00062 -0.00001 0.00000 -0.00028 -0.00028 0.00034 D152 0.90907 -0.00005 0.00000 -0.00363 -0.00368 0.90539 D153 1.81663 0.00026 0.00000 -0.03728 -0.03745 1.77919 D154 -1.86609 0.00023 0.00000 0.00965 0.00964 -1.85644 D155 -1.34606 -0.00021 0.00000 0.00248 0.00261 -1.34345 D156 -0.89805 -0.00018 0.00000 0.00104 0.00110 -0.89695 D157 -0.38973 -0.00001 0.00000 -0.00024 -0.00019 -0.38992 D158 -0.90883 0.00007 0.00000 0.00360 0.00366 -0.90518 D159 -0.00038 0.00003 0.00000 0.00024 0.00025 -0.00013 D160 0.90718 0.00034 0.00000 -0.03341 -0.03351 0.87367 D161 -2.77554 0.00030 0.00000 0.01352 0.01358 -2.76196 D162 -2.25706 -0.00055 0.00000 0.03733 0.03758 -2.21948 D163 -1.80905 -0.00051 0.00000 0.03589 0.03607 -1.77298 D164 -1.30073 -0.00035 0.00000 0.03461 0.03478 -1.26595 D165 -1.81983 -0.00027 0.00000 0.03845 0.03862 -1.78121 D166 -0.91138 -0.00031 0.00000 0.03510 0.03522 -0.87616 D167 -0.00382 0.00000 0.00000 0.00144 0.00145 -0.00237 D168 2.59665 -0.00003 0.00000 0.04837 0.04854 2.64519 D169 1.43051 -0.00051 0.00000 -0.01144 -0.01136 1.41915 D170 1.87852 -0.00048 0.00000 -0.01288 -0.01287 1.86565 D171 2.38684 -0.00031 0.00000 -0.01416 -0.01416 2.37268 D172 1.86773 -0.00023 0.00000 -0.01032 -0.01032 1.85742 D173 2.77618 -0.00027 0.00000 -0.01368 -0.01372 2.76246 D174 -2.59944 0.00004 0.00000 -0.04733 -0.04749 -2.64692 D175 0.00103 0.00000 0.00000 -0.00040 -0.00040 0.00063 D176 -1.23846 0.00020 0.00000 -0.01791 -0.01797 -1.25642 D177 1.88037 -0.00031 0.00000 0.00631 0.00623 1.88660 D178 -1.60427 -0.00085 0.00000 -0.01925 -0.01924 -1.62351 D179 1.51455 -0.00136 0.00000 0.00498 0.00496 1.51951 D180 -0.76118 0.00009 0.00000 -0.02462 -0.02461 -0.78579 D181 2.35764 -0.00042 0.00000 -0.00040 -0.00041 2.35723 D182 -0.68897 0.00038 0.00000 -0.02893 -0.02872 -0.71769 D183 2.42985 -0.00012 0.00000 -0.00471 -0.00452 2.42533 D184 -3.13021 0.00044 0.00000 -0.01735 -0.01735 3.13563 D185 -0.01139 -0.00007 0.00000 0.00688 0.00685 -0.00453 D186 0.52475 0.00030 0.00000 -0.06722 -0.06716 0.45758 D187 -2.63961 -0.00021 0.00000 -0.04300 -0.04296 -2.68258 D188 1.60288 0.00087 0.00000 0.02005 0.02005 1.62293 D189 -1.51506 0.00137 0.00000 -0.00470 -0.00467 -1.51973 D190 1.23792 -0.00018 0.00000 0.01828 0.01834 1.25627 D191 -1.88002 0.00032 0.00000 -0.00647 -0.00637 -1.88639 D192 0.76167 -0.00010 0.00000 0.02456 0.02455 0.78622 D193 -2.35627 0.00040 0.00000 -0.00018 -0.00016 -2.35643 D194 0.68897 -0.00040 0.00000 0.02897 0.02878 0.71775 D195 -2.42897 0.00010 0.00000 0.00422 0.00406 -2.42490 D196 3.12758 -0.00043 0.00000 0.01856 0.01854 -3.13706 D197 0.00964 0.00007 0.00000 -0.00618 -0.00617 0.00347 D198 -0.52277 -0.00025 0.00000 0.06653 0.06646 -0.45631 D199 2.64247 0.00025 0.00000 0.04178 0.04174 2.68421 D200 0.92383 -0.00173 0.00000 0.00006 0.00003 0.92385 D201 0.01744 0.00010 0.00000 -0.01075 -0.01072 0.00671 D202 3.14115 -0.00031 0.00000 0.00813 0.00829 -3.13375 D203 -0.92486 0.00175 0.00000 0.00049 0.00053 -0.92434 D204 -0.01678 -0.00010 0.00000 0.01049 0.01047 -0.00632 D205 -3.13981 0.00031 0.00000 -0.00878 -0.00893 3.13444 Item Value Threshold Converged? Maximum Force 0.014674 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.062288 0.001800 NO RMS Displacement 0.009929 0.001200 NO Predicted change in Energy=-1.892474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405190 0.762130 -0.504265 2 6 0 -1.296292 1.356978 0.296300 3 6 0 -0.834591 0.698086 1.437249 4 6 0 -0.835494 -0.698607 1.437916 5 6 0 -1.298240 -1.358051 0.297970 6 6 0 -2.405495 -0.763002 -0.504445 7 1 0 -1.148324 2.444693 0.191564 8 1 0 -3.370866 1.122117 -0.048995 9 1 0 -2.374640 1.148241 -1.556706 10 1 0 -0.339940 -1.260833 2.244283 11 1 0 -1.150047 -2.445706 0.193363 12 1 0 -2.372226 -1.148935 -1.556933 13 1 0 -3.372627 -1.123144 -0.052543 14 1 0 -0.338372 1.260497 2.243068 15 6 0 0.275650 0.705182 -1.031471 16 6 0 0.276588 -0.704697 -1.031940 17 1 0 -0.147678 1.349132 -1.807134 18 1 0 -0.147537 -1.348950 -1.806701 19 6 0 1.470203 1.140823 -0.257491 20 6 0 1.470911 -1.139623 -0.257703 21 8 0 1.951078 -2.219577 0.048204 22 8 0 1.949788 2.221192 0.047773 23 8 0 2.161954 0.000863 0.196845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491443 0.000000 3 C 2.498071 1.396092 0.000000 4 C 2.893054 2.396049 1.396693 0.000000 5 C 2.522714 2.715030 2.395960 1.395878 0.000000 6 C 1.525131 2.523061 2.893560 2.498363 1.491298 7 H 2.212444 1.102719 2.168132 3.395819 3.807185 8 H 1.126673 2.116187 2.970087 3.457463 3.250753 9 H 1.121449 2.154074 3.396786 3.840257 3.298478 10 H 3.989004 3.400321 2.175626 1.100863 2.171617 11 H 3.514581 3.806887 3.395613 2.167997 1.102678 12 H 2.182055 3.297226 3.839391 3.396094 2.153564 13 H 2.166620 3.253285 3.460922 2.973002 2.116866 14 H 3.473895 2.171826 1.100857 2.175658 3.400227 15 C 2.732781 2.158429 2.706892 3.050104 2.915729 16 C 3.101928 2.913533 3.049494 2.708681 2.162318 17 H 2.671778 2.396624 3.379605 3.898291 3.617195 18 H 3.354101 3.614456 3.896871 3.379906 2.398717 19 C 3.901663 2.829647 2.894864 3.402080 3.770568 20 C 4.324536 3.767936 3.400790 2.896398 2.832787 21 O 5.307812 4.837221 4.266398 3.465491 3.370857 22 O 4.625953 3.368333 3.464572 4.267964 4.839759 23 O 4.682936 3.715966 3.317229 3.318767 3.718847 6 7 8 9 10 6 C 0.000000 7 H 3.514856 0.000000 8 H 2.166344 2.597454 0.000000 9 H 2.181984 2.498217 1.807302 0.000000 10 H 3.474171 4.312547 4.485989 4.938741 0.000000 11 H 2.212370 4.890400 4.209530 4.180769 2.503291 12 H 1.121508 4.179634 2.903246 2.297177 4.311838 13 H 1.126615 4.211481 2.245265 2.901322 3.806778 14 H 3.989533 2.503400 3.803778 4.312455 2.521331 15 C 3.101912 2.559183 3.799497 2.737921 3.869719 16 C 2.734085 3.666878 4.196112 3.276854 3.379798 17 H 3.354973 2.489245 3.678522 2.249984 4.823159 18 H 2.671625 4.402995 4.425556 3.355361 4.056507 19 C 4.325109 2.959462 4.845593 4.058427 3.911961 20 C 3.902467 4.462012 5.348068 4.659398 3.090922 21 O 4.626744 5.601987 6.284859 5.712247 3.315224 22 O 5.308375 3.109489 5.433846 4.735636 4.710839 23 O 4.683684 4.114642 5.650642 4.997210 3.470354 11 12 13 14 15 11 H 0.000000 12 H 2.497773 0.000000 13 H 2.597981 1.806836 0.000000 14 H 4.312314 4.937806 4.489797 0.000000 15 C 3.668913 3.274921 4.196546 3.377573 0.000000 16 C 2.562766 2.736636 3.801459 3.868571 1.409879 17 H 4.405397 3.354333 4.426176 4.055657 1.093404 18 H 2.491617 2.247583 3.678214 4.821437 2.235962 19 C 4.464546 4.657875 5.349818 3.088375 1.488551 20 C 2.962892 4.056819 4.847909 3.909978 2.330379 21 O 3.112745 4.734310 5.436373 4.708495 3.539346 22 O 5.604472 5.710747 6.286712 3.313295 2.503156 23 O 4.117653 4.995654 5.653068 3.467757 2.358594 16 17 18 19 20 16 C 0.000000 17 H 2.235876 0.000000 18 H 1.093251 2.698082 0.000000 19 C 2.330328 2.249961 3.349045 0.000000 20 C 1.488291 3.348801 2.250019 2.280446 0.000000 21 O 2.503096 4.536821 2.933061 3.408369 1.220836 22 O 3.539238 2.932667 4.536932 1.220813 3.408477 23 O 2.358460 3.341880 3.342146 1.408705 1.408852 21 22 23 21 O 0.000000 22 O 4.440769 0.000000 23 O 2.235379 2.235418 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.404055 -0.763970 -0.515776 2 6 0 1.299774 -1.357743 0.291935 3 6 0 0.845768 -0.698166 1.435574 4 6 0 0.847730 0.698525 1.435818 5 6 0 1.303784 1.357284 0.292784 6 6 0 2.405512 0.761160 -0.516414 7 1 0 1.150327 -2.445376 0.188459 8 1 0 3.372308 -1.124555 -0.066492 9 1 0 2.366584 -1.150367 -1.567888 10 1 0 0.357690 1.261364 2.245123 11 1 0 1.155756 2.445020 0.188787 12 1 0 2.365904 1.146810 -1.568786 13 1 0 3.375743 1.120703 -0.070721 14 1 0 0.354209 -1.259965 2.244671 15 6 0 -0.280009 -0.705146 -1.026101 16 6 0 -0.279885 0.704732 -1.026985 17 1 0 0.137938 -1.349645 -1.804223 18 1 0 0.139838 1.348436 -1.804594 19 6 0 -1.469991 -1.139655 -0.244481 20 6 0 -1.468977 1.140790 -0.245369 21 8 0 -1.946391 2.221198 0.063235 22 8 0 -1.948460 -2.219571 0.064121 23 8 0 -2.158005 0.000961 0.213863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572085 0.8574003 0.6502937 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4920745817 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514394713408E-01 A.U. after 14 cycles Convg = 0.6851D-08 -V/T = 0.9989 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 0.000577925 -0.001319511 0.001682874 2 6 0.001107905 -0.001500803 0.000035799 3 6 -0.000537023 -0.000112530 -0.001351592 4 6 -0.000523533 0.000135993 -0.001344908 5 6 0.001195851 0.001477171 -0.000032877 6 6 0.000691368 0.001337723 0.001541645 7 1 0.000092288 -0.000342890 -0.000002886 8 1 -0.000065038 0.000470190 -0.001036323 9 1 -0.000116358 0.000013670 0.000023245 10 1 0.000058288 0.000639865 0.000016185 11 1 0.000095346 0.000338550 -0.000010655 12 1 -0.000133407 0.000006586 0.000000756 13 1 -0.000032315 -0.000455919 -0.000947305 14 1 0.000048769 -0.000637677 0.000016359 15 6 -0.001720250 0.000571270 0.000144143 16 6 -0.001874144 -0.000578548 0.000277137 17 1 0.000153640 -0.000281430 0.000016189 18 1 0.000150206 0.000242102 0.000006093 19 6 -0.000123977 0.000178109 0.000611575 20 6 -0.000121273 -0.000212773 0.000652431 21 8 0.000072140 0.000533086 -0.000358805 22 8 0.000084388 -0.000500327 -0.000327992 23 8 0.000919205 -0.000001907 0.000388912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874144 RMS 0.000706959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001264526 RMS 0.000181712 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03169 0.00776 0.00849 0.00897 0.01255 Eigenvalues --- 0.01379 0.01810 0.01816 0.01938 0.02321 Eigenvalues --- 0.02372 0.02811 0.03084 0.03332 0.03466 Eigenvalues --- 0.03568 0.03698 0.03902 0.04122 0.04346 Eigenvalues --- 0.04451 0.04820 0.04864 0.05369 0.05781 Eigenvalues --- 0.06407 0.06724 0.07040 0.07330 0.07819 Eigenvalues --- 0.08021 0.08504 0.08820 0.08980 0.10464 Eigenvalues --- 0.12067 0.12430 0.12653 0.14750 0.15334 Eigenvalues --- 0.15977 0.17124 0.17407 0.22255 0.22495 Eigenvalues --- 0.24900 0.25090 0.25620 0.26280 0.27143 Eigenvalues --- 0.27382 0.30494 0.30910 0.30917 0.31141 Eigenvalues --- 0.33582 0.33590 0.35383 0.37202 0.40688 Eigenvalues --- 0.46189 0.95323 0.96519 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.30693 0.30010 0.21070 0.20566 0.17464 R22 R10 R21 D186 D168 1 0.16855 0.13092 0.12872 -0.12016 0.11999 RFO step: Lambda0=1.359585726D-05 Lambda=-1.37091455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306976 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81842 -0.00033 0.00000 -0.00201 -0.00201 2.81641 R2 2.88208 -0.00111 0.00000 -0.00550 -0.00549 2.87659 R3 2.12910 -0.00021 0.00000 -0.00108 -0.00108 2.12802 R4 2.11923 0.00011 0.00000 0.00086 0.00086 2.12009 R5 5.16421 -0.00028 0.00000 -0.00600 -0.00600 5.15820 R6 5.04893 -0.00006 0.00000 -0.01427 -0.01427 5.03466 R7 2.63823 -0.00093 0.00000 -0.00531 -0.00531 2.63292 R8 2.08384 0.00000 0.00000 -0.00031 -0.00031 2.08353 R9 4.07884 -0.00040 0.00000 -0.00409 -0.00409 4.07474 R10 4.52896 -0.00015 0.00000 -0.01260 -0.01260 4.51637 R11 5.34726 0.00004 0.00000 -0.00557 -0.00558 5.34168 R12 2.63937 -0.00126 0.00000 -0.00342 -0.00341 2.63596 R13 2.08032 -0.00029 0.00000 -0.00102 -0.00102 2.07929 R14 5.11528 -0.00064 0.00000 -0.01234 -0.01234 5.10295 R15 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-0.00237 0.00000 0.00000 0.00098 0.00098 -0.00138 D168 2.64519 -0.00007 0.00000 0.00712 0.00713 2.65232 D169 1.41915 0.00009 0.00000 -0.00301 -0.00301 1.41614 D170 1.86565 -0.00004 0.00000 -0.00215 -0.00215 1.86350 D171 2.37268 -0.00005 0.00000 -0.00152 -0.00152 2.37115 D172 1.85742 -0.00002 0.00000 -0.00140 -0.00140 1.85602 D173 2.76246 -0.00002 0.00000 -0.00042 -0.00042 2.76204 D174 -2.64692 0.00007 0.00000 -0.00657 -0.00657 -2.65349 D175 0.00063 0.00000 0.00000 -0.00042 -0.00042 0.00021 D176 -1.25642 -0.00013 0.00000 -0.00757 -0.00756 -1.26398 D177 1.88660 -0.00004 0.00000 -0.00255 -0.00255 1.88405 D178 -1.62351 -0.00005 0.00000 -0.00649 -0.00649 -1.63000 D179 1.51951 0.00005 0.00000 -0.00148 -0.00148 1.51804 D180 -0.78579 -0.00011 0.00000 -0.00601 -0.00601 -0.79180 D181 2.35723 -0.00001 0.00000 -0.00099 -0.00099 2.35624 D182 -0.71769 -0.00009 0.00000 -0.00762 -0.00762 -0.72531 D183 2.42533 0.00000 0.00000 -0.00261 -0.00260 2.42273 D184 3.13563 -0.00003 0.00000 -0.00565 -0.00565 3.12997 D185 -0.00453 0.00006 0.00000 -0.00064 -0.00064 -0.00518 D186 0.45758 0.00004 0.00000 -0.01269 -0.01269 0.44489 D187 -2.68258 0.00013 0.00000 -0.00768 -0.00768 -2.69026 D188 1.62293 0.00005 0.00000 0.00737 0.00737 1.63030 D189 -1.51973 -0.00004 0.00000 0.00184 0.00184 -1.51789 D190 1.25627 0.00013 0.00000 0.00830 0.00829 1.26456 D191 -1.88639 0.00004 0.00000 0.00276 0.00276 -1.88363 D192 0.78622 0.00010 0.00000 0.00637 0.00637 0.79259 D193 -2.35643 0.00001 0.00000 0.00084 0.00084 -2.35559 D194 0.71775 0.00009 0.00000 0.00801 0.00801 0.72576 D195 -2.42490 0.00000 0.00000 0.00248 0.00248 -2.42243 D196 -3.13706 0.00004 0.00000 0.00688 0.00688 -3.13018 D197 0.00347 -0.00005 0.00000 0.00135 0.00136 0.00482 D198 -0.45631 -0.00003 0.00000 0.01268 0.01268 -0.44363 D199 2.68421 -0.00012 0.00000 0.00715 0.00715 2.69137 D200 0.92385 -0.00013 0.00000 0.00291 0.00291 0.92676 D201 0.00671 -0.00010 0.00000 0.00147 0.00147 0.00819 D202 -3.13375 -0.00002 0.00000 0.00544 0.00544 -3.12831 D203 -0.92434 0.00013 0.00000 -0.00253 -0.00252 -0.92686 D204 -0.00632 0.00009 0.00000 -0.00174 -0.00174 -0.00805 D205 3.13444 0.00002 0.00000 -0.00612 -0.00611 3.12832 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.020991 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-6.250740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404974 0.760814 -0.503054 2 6 0 -1.296991 1.354871 0.297388 3 6 0 -0.831680 0.697422 1.434259 4 6 0 -0.832031 -0.697466 1.434545 5 6 0 -1.297598 -1.355278 0.298212 6 6 0 -2.404778 -0.761414 -0.503330 7 1 0 -1.149664 2.442356 0.191082 8 1 0 -3.372819 1.125043 -0.057273 9 1 0 -2.371332 1.145734 -1.556320 10 1 0 -0.328832 -1.254256 2.239226 11 1 0 -1.150172 -2.442733 0.192230 12 1 0 -2.369237 -1.146066 -1.556674 13 1 0 -3.373414 -1.125978 -0.059640 14 1 0 -0.328139 1.254352 2.238601 15 6 0 0.272691 0.703897 -1.029940 16 6 0 0.273253 -0.704000 -1.030071 17 1 0 -0.154327 1.349203 -1.801705 18 1 0 -0.154203 -1.349694 -1.801157 19 6 0 1.467012 1.138616 -0.253730 20 6 0 1.467612 -1.138011 -0.253787 21 8 0 1.950349 -2.217169 0.047858 22 8 0 1.949113 2.218064 0.047909 23 8 0 2.158773 0.000500 0.203579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490382 0.000000 3 C 2.496488 1.393280 0.000000 4 C 2.890505 2.391945 1.394888 0.000000 5 C 2.519157 2.710149 2.391915 1.393098 0.000000 6 C 1.522228 2.519326 2.890863 2.496594 1.490299 7 H 2.210252 1.102557 2.165964 3.391988 3.802024 8 H 1.126102 2.118412 2.977401 3.464487 3.253445 9 H 1.121903 2.152715 3.393387 3.835637 3.293517 10 H 3.986349 3.393466 2.170225 1.100335 2.171693 11 H 3.510080 3.801896 3.391850 2.165760 1.102509 12 H 2.178895 3.292710 3.835128 3.392880 2.152389 13 H 2.166674 3.254784 3.466545 2.979067 2.118879 14 H 3.474694 2.171886 1.100314 2.170256 3.393395 15 C 2.729604 2.156262 2.700363 3.042683 2.910326 16 C 3.097794 2.909770 3.042661 2.701117 2.157793 17 H 2.664228 2.389959 3.369732 3.888632 3.609839 18 H 3.347430 3.608951 3.888133 3.369662 2.390551 19 C 3.898355 2.826695 2.885818 3.392207 3.763936 20 C 4.320254 3.763147 3.391911 2.886677 2.828125 21 O 5.304784 4.833937 4.261060 3.460352 3.369673 22 O 4.624415 3.368165 3.459355 4.261202 4.834518 23 O 4.680298 3.712872 3.308033 3.308677 3.713972 6 7 8 9 10 6 C 0.000000 7 H 3.510223 0.000000 8 H 2.166747 2.596038 0.000000 9 H 2.178789 2.495419 1.802927 0.000000 10 H 3.474775 4.305068 4.494534 4.933349 0.000000 11 H 2.210130 4.885090 4.210872 4.174417 2.505448 12 H 1.121942 4.173582 2.900572 2.291801 4.310895 13 H 1.126066 4.212000 2.251023 2.899120 3.817162 14 H 3.986719 2.505712 3.815473 4.311364 2.508609 15 C 3.097304 2.556605 3.796470 2.731877 3.857933 16 C 2.729945 3.662713 4.193516 3.269906 3.369510 17 H 3.347389 2.481306 3.667694 2.239805 4.810154 18 H 2.663741 4.397682 4.418704 3.347054 4.045282 19 C 4.320089 2.957125 4.843835 4.053354 3.894319 20 C 3.898653 4.457249 5.346943 4.652910 3.075035 21 O 4.624950 5.598372 6.286299 5.706088 3.305142 22 O 5.304481 3.110181 5.434034 4.731775 4.695521 23 O 4.680409 4.112003 5.650765 4.993061 3.450572 11 12 13 14 15 11 H 0.000000 12 H 2.495221 0.000000 13 H 2.596168 1.802745 0.000000 14 H 4.304859 4.932768 4.496842 0.000000 15 C 3.663267 3.267965 4.193329 3.368584 0.000000 16 C 2.557999 2.730473 3.797102 3.857594 1.407897 17 H 4.398440 3.345480 4.418579 4.045155 1.092879 18 H 2.481993 2.237770 3.666914 4.809466 2.234781 19 C 4.458093 4.651262 5.347503 3.073707 1.489257 20 C 2.958721 4.052035 4.844933 3.893600 2.328706 21 O 3.112067 4.730815 5.435505 4.694925 3.536780 22 O 5.599057 5.704402 6.286771 3.303597 2.502969 23 O 4.113227 4.991591 5.651843 3.449375 2.360856 16 17 18 19 20 16 C 0.000000 17 H 2.234700 0.000000 18 H 1.092801 2.698897 0.000000 19 C 2.328733 2.251513 3.348813 0.000000 20 C 1.489119 3.348577 2.251543 2.276627 0.000000 21 O 2.502851 4.535367 2.932663 3.403801 1.220085 22 O 3.536807 2.932652 4.535623 1.220089 3.403836 23 O 2.360805 3.345235 3.345422 1.408180 1.408224 21 22 23 21 O 0.000000 22 O 4.435233 0.000000 23 O 2.232878 2.232886 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.404627 -0.761281 -0.510977 2 6 0 1.299998 -1.355078 0.294279 3 6 0 0.839764 -0.697497 1.433139 4 6 0 0.840414 0.697391 1.433382 5 6 0 1.301189 1.355070 0.295021 6 6 0 2.404754 0.760947 -0.511298 7 1 0 1.151979 -2.442535 0.188645 8 1 0 3.374318 -1.125706 -0.069388 9 1 0 2.366335 -1.146224 -1.564077 10 1 0 0.340828 1.254311 2.240222 11 1 0 1.153538 2.442554 0.189648 12 1 0 2.364728 1.145576 -1.564489 13 1 0 3.375385 1.125316 -0.071823 14 1 0 0.339596 -1.254297 2.239673 15 6 0 -0.275286 -0.703806 -1.026248 16 6 0 -0.275548 0.704090 -1.026417 17 1 0 0.148242 -1.349226 -1.799838 18 1 0 0.148698 1.349671 -1.799369 19 6 0 -1.466322 -1.138247 -0.244852 20 6 0 -1.466435 1.138379 -0.244973 21 8 0 -1.947629 2.217649 0.058731 22 8 0 -1.947342 -2.217584 0.058906 23 8 0 -2.155850 0.000029 0.215420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610129 0.8591012 0.6516449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8481059440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514773187625E-01 A.U. after 13 cycles Convg = 0.3826D-08 -V/T = 0.9989 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 -0.000138716 0.000168495 0.000414032 2 6 0.000223277 0.001092275 -0.001031079 3 6 0.000262254 0.001148822 0.000838497 4 6 0.000305522 -0.001097799 0.000946656 5 6 0.000212016 -0.001151252 -0.001106038 6 6 -0.000122967 -0.000129891 0.000345745 7 1 0.000108931 -0.000008360 0.000072650 8 1 -0.000203398 0.000357978 -0.000333133 9 1 0.000019715 0.000090101 -0.000107311 10 1 0.000051502 -0.000155895 0.000259353 11 1 0.000114335 -0.000022134 0.000062869 12 1 -0.000000447 -0.000071037 -0.000114936 13 1 -0.000182299 -0.000377337 -0.000286876 14 1 0.000046684 0.000162623 0.000261816 15 6 -0.000880010 0.001784960 0.000396479 16 6 -0.000968119 -0.001747642 0.000480993 17 1 0.000417832 -0.000024815 -0.000430295 18 1 0.000431691 0.000006956 -0.000454418 19 6 -0.000343257 0.000325843 -0.000235895 20 6 -0.000333881 -0.000342310 -0.000238610 21 8 0.000468928 -0.001357205 0.000150056 22 8 0.000458700 0.001343943 0.000139354 23 8 0.000051706 0.000003683 -0.000029909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784960 RMS 0.000591515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001922489 RMS 0.000240892 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02427 0.00230 0.00772 0.00895 0.01231 Eigenvalues --- 0.01382 0.01731 0.01812 0.01946 0.02318 Eigenvalues --- 0.02380 0.02627 0.03089 0.03320 0.03426 Eigenvalues --- 0.03565 0.03691 0.03905 0.04113 0.04312 Eigenvalues --- 0.04450 0.04822 0.04856 0.05321 0.05765 Eigenvalues --- 0.06414 0.06712 0.07048 0.07328 0.07819 Eigenvalues --- 0.08027 0.08512 0.08939 0.09029 0.10549 Eigenvalues --- 0.12074 0.12527 0.12648 0.14720 0.15302 Eigenvalues --- 0.15933 0.17155 0.17372 0.22305 0.22474 Eigenvalues --- 0.24926 0.25092 0.25611 0.26274 0.27152 Eigenvalues --- 0.27396 0.30550 0.30910 0.30921 0.31120 Eigenvalues --- 0.33585 0.33590 0.35828 0.37243 0.40670 Eigenvalues --- 0.46832 0.95323 0.96883 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.31505 0.31295 0.21783 0.21755 0.18715 R22 R21 R10 R17 R14 1 0.18431 0.14946 0.14865 0.13055 0.13051 RFO step: Lambda0=1.338908235D-05 Lambda=-1.18356473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423540 RMS(Int)= 0.00005234 Iteration 2 RMS(Cart)= 0.00003277 RMS(Int)= 0.00002999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81641 0.00038 0.00000 0.00219 0.00220 2.81861 R2 2.87659 0.00138 0.00000 0.00509 0.00512 2.88172 R3 2.12802 0.00016 0.00000 0.00068 0.00068 2.12870 R4 2.12009 0.00000 0.00000 0.00195 0.00195 2.12203 R5 5.15820 0.00000 0.00000 -0.00597 -0.00596 5.15224 R6 5.03466 0.00010 0.00000 -0.01310 -0.01310 5.02156 R7 2.63292 0.00078 0.00000 0.00187 0.00188 2.63480 R8 2.08353 -0.00003 0.00000 0.00016 0.00015 2.08368 R9 4.07474 -0.00012 0.00000 0.00018 0.00019 4.07494 R10 4.51637 0.00000 0.00000 -0.00891 -0.00891 4.50745 R11 5.34168 -0.00007 0.00000 -0.00461 -0.00461 5.33707 R12 2.63596 0.00179 0.00000 0.01257 0.01257 2.64853 R13 2.07929 0.00030 0.00000 0.00187 0.00187 2.08116 R14 5.10295 0.00035 0.00000 -0.00692 -0.00694 5.09601 R15 2.63257 0.00084 0.00000 0.00242 0.00241 2.63498 R16 2.07933 0.00029 0.00000 0.00187 0.00187 2.08120 R17 5.10437 0.00036 0.00000 -0.00998 -0.01000 5.09437 R18 2.81626 0.00039 0.00000 0.00248 0.00248 2.81873 R19 2.08344 -0.00001 0.00000 0.00027 0.00026 2.08370 R20 4.07764 -0.00013 0.00000 -0.00713 -0.00713 4.07051 R21 4.51749 0.00000 0.00000 -0.01333 -0.01334 4.50415 R22 5.34438 -0.00007 0.00000 -0.00985 -0.00985 5.33453 R23 2.12016 0.00000 0.00000 0.00186 0.00185 2.12202 R24 2.12796 0.00017 0.00000 0.00076 0.00076 2.12872 R25 5.15885 -0.00001 0.00000 -0.00870 -0.00871 5.15014 R26 5.03374 0.00011 0.00000 -0.01373 -0.01373 5.02001 R27 4.83128 -0.00002 0.00000 0.00035 0.00038 4.83167 R28 5.16250 0.00000 0.00000 -0.01907 -0.01907 5.14343 R29 4.83392 -0.00002 0.00000 -0.00629 -0.00628 4.82764 R30 5.15985 0.00000 0.00000 -0.01876 -0.01876 5.14108 R31 2.66054 0.00192 0.00000 0.00554 0.00551 2.66605 R32 2.06524 0.00012 0.00000 -0.00008 -0.00007 2.06517 R33 2.81429 0.00010 0.00000 0.00101 0.00101 2.81530 R34 2.06509 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0.44489 0.00006 0.00000 -0.01466 -0.01466 0.43023 D187 -2.69026 0.00004 0.00000 -0.00821 -0.00821 -2.69847 D188 1.63030 0.00011 0.00000 0.01000 0.01000 1.64030 D189 -1.51789 0.00013 0.00000 0.00297 0.00297 -1.51492 D190 1.26456 -0.00001 0.00000 0.00881 0.00881 1.27337 D191 -1.88363 0.00002 0.00000 0.00178 0.00177 -1.88185 D192 0.79259 -0.00002 0.00000 0.00744 0.00744 0.80003 D193 -2.35559 0.00000 0.00000 0.00041 0.00041 -2.35519 D194 0.72576 -0.00009 0.00000 0.00709 0.00709 0.73285 D195 -2.42243 -0.00006 0.00000 0.00006 0.00006 -2.42237 D196 -3.13018 0.00006 0.00000 0.00986 0.00985 -3.12032 D197 0.00482 0.00009 0.00000 0.00283 0.00282 0.00764 D198 -0.44363 -0.00006 0.00000 0.01426 0.01426 -0.42937 D199 2.69137 -0.00004 0.00000 0.00723 0.00723 2.69860 D200 0.92676 -0.00002 0.00000 0.00370 0.00371 0.93047 D201 0.00819 0.00014 0.00000 0.00331 0.00332 0.01150 D202 -3.12831 0.00012 0.00000 0.00842 0.00843 -3.11988 D203 -0.92686 0.00002 0.00000 -0.00305 -0.00306 -0.92992 D204 -0.00805 -0.00014 0.00000 -0.00379 -0.00380 -0.01185 D205 3.12832 -0.00012 0.00000 -0.00936 -0.00938 3.11894 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.029974 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-5.430858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405403 0.762396 -0.501037 2 6 0 -1.298363 1.359616 0.300525 3 6 0 -0.827635 0.701167 1.435805 4 6 0 -0.826958 -0.700373 1.435600 5 6 0 -1.296749 -1.358990 0.299908 6 6 0 -2.404499 -0.762543 -0.501365 7 1 0 -1.151042 2.446891 0.191262 8 1 0 -3.378410 1.135318 -0.073135 9 1 0 -2.364498 1.144739 -1.556080 10 1 0 -0.314571 -1.253921 2.238073 11 1 0 -1.149543 -2.446344 0.191193 12 1 0 -2.363317 -1.144410 -1.556561 13 1 0 -3.377059 -1.136278 -0.073137 14 1 0 -0.315512 1.254942 2.238258 15 6 0 0.269056 0.704922 -1.027809 16 6 0 0.268991 -0.705892 -1.027395 17 1 0 -0.161269 1.351970 -1.796219 18 1 0 -0.161155 -1.353334 -1.795668 19 6 0 1.462940 1.141158 -0.250754 20 6 0 1.463408 -1.141641 -0.250665 21 8 0 1.949900 -2.222311 0.043992 22 8 0 1.948706 2.221878 0.044853 23 8 0 2.151593 -0.000152 0.208568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491546 0.000000 3 C 2.498891 1.394275 0.000000 4 C 2.895124 2.398786 1.401540 0.000000 5 C 2.524065 2.718606 2.398870 1.394373 0.000000 6 C 1.524939 2.523910 2.895095 2.498867 1.491610 7 H 2.211385 1.102637 2.168186 3.399806 3.810218 8 H 1.126461 2.125211 2.995303 3.486539 3.270175 9 H 1.122932 2.151697 3.392652 3.836486 3.294456 10 H 3.992472 3.398899 2.174680 1.101325 2.175361 11 H 3.514595 3.810438 3.399928 2.168185 1.102646 12 H 2.179865 3.294395 3.836499 3.392726 2.151764 13 H 2.175357 3.269570 3.486069 2.994882 2.125195 14 H 3.480515 2.175262 1.101303 2.174648 3.398921 15 C 2.726449 2.156363 2.696691 3.040475 2.911067 16 C 3.096015 2.913125 3.041342 2.695827 2.154022 17 H 2.657298 2.385242 3.363565 3.885861 3.610037 18 H 3.345001 3.612114 3.886848 3.363145 2.383494 19 C 3.894891 2.824257 2.878334 3.388017 3.764286 20 C 4.319229 3.766627 3.389542 2.878191 2.822913 21 O 5.307937 4.842233 4.265977 3.458873 3.369205 22 O 4.624538 3.369321 3.457655 4.263572 4.839488 23 O 4.674530 3.709397 3.297538 3.296617 3.707539 6 7 8 9 10 6 C 0.000000 7 H 3.514449 0.000000 8 H 2.175720 2.598326 0.000000 9 H 2.179851 2.494250 1.796450 0.000000 10 H 3.480485 4.311047 4.520758 4.934711 0.000000 11 H 2.211276 4.893236 4.226822 4.174322 2.511726 12 H 1.122923 4.173960 2.903124 2.289150 4.313768 13 H 1.126468 4.226602 2.271597 2.903006 3.838537 14 H 3.992449 2.511781 3.839035 4.313640 2.508863 15 C 3.094914 2.556809 3.794819 2.721786 3.852749 16 C 2.725338 3.666287 4.195736 3.261842 3.362166 17 H 3.343635 2.475598 3.655947 2.225945 4.805172 18 H 2.656473 4.401077 4.417153 3.339535 4.037881 19 C 4.317866 2.955201 4.844610 4.043906 3.884612 20 C 3.894519 4.461862 5.353435 4.645914 3.060659 21 O 4.624838 5.607046 6.299069 5.701867 3.298424 22 O 5.306178 3.111350 5.438078 4.725140 4.691888 23 O 4.673673 4.110439 5.652396 4.981951 3.431150 11 12 13 14 15 11 H 0.000000 12 H 2.494579 0.000000 13 H 2.597686 1.796743 0.000000 14 H 4.311102 4.934678 4.520349 0.000000 15 C 3.664542 3.260214 4.194708 3.363248 0.000000 16 C 2.554676 2.720544 3.793353 3.853700 1.410814 17 H 4.399282 3.337419 4.416073 4.038590 1.092843 18 H 2.473702 2.224936 3.654623 4.806193 2.238549 19 C 4.459883 4.644265 5.351996 3.061212 1.489791 20 C 2.953811 4.043414 4.843725 3.886246 2.332429 21 O 3.111013 4.725196 5.437801 4.694484 3.541565 22 O 5.604718 5.699997 6.297215 3.297374 2.504593 23 O 4.108729 4.980905 5.651207 3.432420 2.360022 16 17 18 19 20 16 C 0.000000 17 H 2.238529 0.000000 18 H 1.092908 2.705304 0.000000 19 C 2.332441 2.251879 3.353645 0.000000 20 C 1.489906 3.353567 2.251900 2.282800 0.000000 21 O 2.504565 4.540803 2.931897 3.411294 1.221206 22 O 3.541610 2.932283 4.541054 1.221191 3.411174 23 O 2.360056 3.346153 3.346172 1.409897 1.409784 21 22 23 21 O 0.000000 22 O 4.444189 0.000000 23 O 2.237355 2.237271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.405341 0.760501 -0.507626 2 6 0 -1.301315 1.358857 0.297238 3 6 0 -0.833752 0.701217 1.434294 4 6 0 -0.832055 -0.700322 1.434670 5 6 0 -1.297719 -1.359747 0.297747 6 6 0 -2.403326 -0.764436 -0.507322 7 1 0 -1.154435 2.446195 0.188001 8 1 0 -3.379987 1.132890 -0.083002 9 1 0 -2.361329 1.142442 -1.562690 10 1 0 -0.321843 -1.253167 2.239011 11 1 0 -1.149373 -2.447038 0.189954 12 1 0 -2.358480 -1.146706 -1.562222 13 1 0 -3.376983 -1.138705 -0.082063 14 1 0 -0.324611 1.255695 2.238158 15 6 0 0.270836 0.704762 -1.025789 16 6 0 0.271797 -0.706051 -1.024794 17 1 0 -0.157492 1.351181 -1.795843 18 1 0 -0.155410 -1.354121 -1.794176 19 6 0 1.461902 1.142188 -0.245087 20 6 0 1.464032 -1.140610 -0.244055 21 8 0 1.950362 -2.220804 0.052607 22 8 0 1.945930 2.223383 0.051632 23 8 0 2.149908 0.001569 0.216913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569478 0.8607502 0.6513455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7189789361 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514009068792E-01 A.U. after 18 cycles Convg = 0.8095D-08 -V/T = 0.9989 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 0.000068578 -0.000858852 -0.000092235 2 6 -0.000257636 -0.001589392 0.000671133 3 6 -0.000164144 -0.004800699 -0.000512130 4 6 -0.000187176 0.004782947 -0.000470633 5 6 -0.000342730 0.001558546 0.000749153 6 6 -0.000017363 0.000895647 -0.000032475 7 1 -0.000000395 -0.000190187 0.000307954 8 1 0.000507177 -0.000661846 0.000556285 9 1 0.000254656 -0.000295690 0.000024969 10 1 -0.000589193 0.000217390 -0.000429590 11 1 0.000007526 0.000174636 0.000310331 12 1 0.000233278 0.000293259 0.000038399 13 1 0.000508448 0.000623674 0.000523848 14 1 -0.000582657 -0.000209293 -0.000414390 15 6 -0.000140103 -0.001091574 0.000865213 16 6 -0.000124176 0.001137250 0.000839557 17 1 0.000694456 -0.000347375 -0.000680922 18 1 0.000737828 0.000366494 -0.000716183 19 6 0.000326936 -0.000731032 -0.000584593 20 6 0.000359408 0.000691510 -0.000617668 21 8 -0.000592119 0.001688063 -0.000121742 22 8 -0.000571838 -0.001651435 -0.000149706 23 8 -0.000128761 -0.000002042 -0.000064577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800699 RMS 0.001023657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004898192 RMS 0.000428120 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02679 -0.00092 0.00767 0.00884 0.00924 Eigenvalues --- 0.01386 0.01485 0.01813 0.01931 0.02309 Eigenvalues --- 0.02387 0.02481 0.03096 0.03260 0.03446 Eigenvalues --- 0.03560 0.03685 0.03912 0.04108 0.04293 Eigenvalues --- 0.04447 0.04812 0.04846 0.05276 0.05762 Eigenvalues --- 0.06426 0.06711 0.07064 0.07330 0.07829 Eigenvalues --- 0.08033 0.08527 0.09104 0.09202 0.10705 Eigenvalues --- 0.12089 0.12593 0.12642 0.14655 0.15303 Eigenvalues --- 0.15901 0.17178 0.17397 0.22304 0.22437 Eigenvalues --- 0.24976 0.25124 0.25611 0.26271 0.27165 Eigenvalues --- 0.27425 0.30660 0.30911 0.30935 0.31138 Eigenvalues --- 0.33590 0.33590 0.36076 0.37365 0.40699 Eigenvalues --- 0.47838 0.95323 0.97150 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.30423 0.30295 0.21313 0.21254 0.17608 R22 D168 D174 R21 R10 1 0.17372 0.12585 -0.12488 0.12443 0.12278 RFO step: Lambda0=2.304574651D-08 Lambda=-1.01498623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436726 RMS(Int)= 0.00282263 Iteration 2 RMS(Cart)= 0.00090595 RMS(Int)= 0.00066365 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00066362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81861 -0.00095 0.00000 -0.01556 -0.01534 2.80327 R2 2.88172 -0.00299 0.00000 -0.03592 -0.03511 2.84660 R3 2.12870 -0.00045 0.00000 -0.00722 -0.00722 2.12148 R4 2.12203 0.00012 0.00000 0.00548 0.00560 2.12763 R5 5.15224 -0.00017 0.00000 -0.02193 -0.02187 5.13037 R6 5.02156 0.00015 0.00000 0.03032 0.03027 5.05184 R7 2.63480 -0.00067 0.00000 -0.00853 -0.00849 2.62630 R8 2.08368 0.00001 0.00000 -0.00184 -0.00194 2.08174 R9 4.07494 -0.00001 0.00000 0.00623 0.00637 4.08131 R10 4.50745 0.00028 0.00000 0.06619 0.06600 4.57345 R11 5.33707 0.00000 0.00000 0.01051 0.01050 5.34758 R12 2.64853 -0.00490 0.00000 -0.04643 -0.04650 2.60202 R13 2.08116 -0.00068 0.00000 -0.00683 -0.00683 2.07433 R14 5.09601 -0.00014 0.00000 0.02193 0.02147 5.11747 R15 2.63498 -0.00067 0.00000 -0.00623 -0.00607 2.62891 R16 2.08120 -0.00070 0.00000 -0.00715 -0.00715 2.07405 R17 5.09437 -0.00013 0.00000 0.00509 0.00485 5.09922 R18 2.81873 -0.00095 0.00000 -0.01396 -0.01404 2.80469 R19 2.08370 0.00002 0.00000 -0.00128 -0.00137 2.08233 R20 4.07051 0.00003 0.00000 -0.03587 -0.03583 4.03468 R21 4.50415 0.00030 0.00000 0.04129 0.04120 4.54536 R22 5.33453 0.00002 0.00000 -0.01936 -0.01943 5.31511 R23 2.12202 0.00010 0.00000 0.00516 0.00532 2.12734 R24 2.12872 -0.00045 0.00000 -0.00710 -0.00710 2.12162 R25 5.15014 -0.00015 0.00000 -0.03673 -0.03687 5.11327 R26 5.02001 0.00015 0.00000 0.02726 0.02740 5.04740 R27 4.83167 -0.00022 0.00000 -0.00551 -0.00479 4.82687 R28 5.14343 -0.00019 0.00000 -0.09961 -0.09978 5.04365 R29 4.82764 -0.00019 0.00000 -0.04357 -0.04343 4.78421 R30 5.14108 -0.00017 0.00000 -0.09747 -0.09765 5.04343 R31 2.66605 -0.00260 0.00000 -0.00252 -0.00311 2.66294 R32 2.06517 -0.00017 0.00000 -0.00243 -0.00223 2.06294 R33 2.81530 -0.00062 0.00000 -0.00470 -0.00466 2.81064 R34 2.06530 -0.00018 0.00000 -0.00094 -0.00074 2.06456 R35 2.81551 -0.00062 0.00000 -0.00202 -0.00198 2.81353 R36 2.30772 -0.00173 0.00000 -0.00287 -0.00287 2.30485 R37 2.66432 -0.00161 0.00000 -0.00491 -0.00500 2.65932 R38 2.30774 -0.00176 0.00000 -0.00302 -0.00302 2.30472 R39 2.66411 -0.00161 0.00000 -0.00654 -0.00668 2.65743 A1 1.98240 -0.00016 0.00000 -0.00178 -0.00209 1.98031 A2 1.88011 0.00001 0.00000 0.04036 0.04076 1.92087 A3 1.91936 0.00019 0.00000 -0.00953 -0.00975 1.90961 A4 1.90885 -0.00012 0.00000 0.03436 0.03028 1.93912 A5 1.91799 -0.00002 0.00000 -0.02036 -0.02021 1.89778 A6 1.54909 0.00005 0.00000 -0.00060 -0.00088 1.54821 A7 1.79391 0.00002 0.00000 -0.00650 -0.00679 1.78712 A8 1.85005 0.00012 0.00000 -0.04448 -0.04214 1.80792 A9 2.75893 0.00003 0.00000 0.01941 0.01260 2.77153 A10 2.57024 0.00011 0.00000 -0.04380 -0.04466 2.52558 A11 0.97128 0.00000 0.00000 -0.03842 -0.03827 0.93301 A12 2.09332 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2.42383 D184 3.12200 0.00012 0.00000 -0.01836 -0.01845 3.10355 D185 -0.00669 0.00012 0.00000 0.00188 0.00180 -0.00489 D186 0.43023 0.00024 0.00000 0.01541 0.01543 0.44566 D187 -2.69847 0.00024 0.00000 0.03565 0.03568 -2.66278 D188 1.64030 0.00000 0.00000 0.02744 0.02743 1.66773 D189 -1.51492 0.00000 0.00000 0.00563 0.00564 -1.50928 D190 1.27337 0.00003 0.00000 0.02964 0.02963 1.30300 D191 -1.88185 0.00003 0.00000 0.00783 0.00784 -1.87402 D192 0.80003 0.00008 0.00000 0.02635 0.02638 0.82641 D193 -2.35519 0.00008 0.00000 0.00454 0.00458 -2.35060 D194 0.73285 0.00004 0.00000 0.01957 0.01963 0.75248 D195 -2.42237 0.00004 0.00000 -0.00224 -0.00217 -2.42454 D196 -3.12032 -0.00013 0.00000 0.02747 0.02744 -3.09289 D197 0.00764 -0.00013 0.00000 0.00566 0.00564 0.01328 D198 -0.42937 -0.00024 0.00000 -0.01981 -0.01998 -0.44935 D199 2.69860 -0.00024 0.00000 -0.04161 -0.04178 2.65682 D200 0.93047 -0.00009 0.00000 0.00338 0.00340 0.93387 D201 0.01150 -0.00021 0.00000 0.00163 0.00168 0.01318 D202 -3.11988 -0.00021 0.00000 0.01766 0.01771 -3.10216 D203 -0.92992 0.00009 0.00000 0.00043 0.00041 -0.92950 D204 -0.01185 0.00021 0.00000 -0.00442 -0.00444 -0.01629 D205 3.11894 0.00021 0.00000 -0.02172 -0.02176 3.09718 Item Value Threshold Converged? Maximum Force 0.004898 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.109298 0.001800 NO RMS Displacement 0.015051 0.001200 NO Predicted change in Energy=-5.706497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403381 0.754524 -0.478367 2 6 0 -1.304349 1.348419 0.321615 3 6 0 -0.836502 0.691103 1.453226 4 6 0 -0.830545 -0.685813 1.450357 5 6 0 -1.290102 -1.341383 0.312659 6 6 0 -2.398744 -0.751826 -0.478622 7 1 0 -1.153567 2.434391 0.214509 8 1 0 -3.392697 1.155635 -0.130973 9 1 0 -2.329942 1.116560 -1.541934 10 1 0 -0.319954 -1.227308 2.257004 11 1 0 -1.141020 -2.428089 0.207400 12 1 0 -2.334171 -1.112573 -1.543039 13 1 0 -3.381436 -1.158394 -0.118761 14 1 0 -0.328693 1.233171 2.261440 15 6 0 0.255381 0.701481 -1.024923 16 6 0 0.251716 -0.707677 -1.021395 17 1 0 -0.159732 1.335453 -1.810727 18 1 0 -0.159858 -1.341271 -1.810549 19 6 0 1.456456 1.132073 -0.260625 20 6 0 1.456207 -1.138574 -0.259673 21 8 0 1.956401 -2.217624 0.010321 22 8 0 1.955929 2.210284 0.014309 23 8 0 2.151216 -0.003755 0.194954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483426 0.000000 3 C 2.488007 1.389780 0.000000 4 C 2.875476 2.374163 1.376932 0.000000 5 C 2.501587 2.689855 2.374372 1.391158 0.000000 6 C 1.506357 2.499822 2.873095 2.486879 1.484180 7 H 2.205463 1.101609 2.161944 3.371549 3.779517 8 H 1.122640 2.145507 3.042960 3.529329 3.294361 9 H 1.125895 2.139723 3.373775 3.801388 3.249965 10 H 3.968700 3.368848 2.143171 1.097542 2.175932 11 H 3.491827 3.781763 3.372561 2.162606 1.101923 12 H 2.150434 3.254835 3.804452 3.376897 2.141506 13 H 2.178339 3.285168 3.516883 3.031915 2.143195 14 H 3.469866 2.174421 1.097688 2.142944 3.369032 15 C 2.714876 2.159734 2.708050 3.038229 2.889799 16 C 3.079359 2.907327 3.043773 2.698394 2.135061 17 H 2.673317 2.420165 3.395083 3.894891 3.598883 18 H 3.346708 3.618067 3.903922 3.393074 2.405299 19 C 3.884365 2.829815 2.896445 3.385638 3.740350 20 C 4.304424 3.760811 3.396800 2.891095 2.812634 21 O 5.299074 4.842113 4.282870 3.491020 3.376239 22 O 4.622288 3.386246 3.489422 4.267793 4.820796 23 O 4.666123 3.712863 3.315500 3.306379 3.694019 6 7 8 9 10 6 C 0.000000 7 H 3.490398 0.000000 8 H 2.178809 2.601592 0.000000 9 H 2.150869 2.491110 1.766858 0.000000 10 H 3.468588 4.274896 4.563179 4.895478 0.000000 11 H 2.205074 4.862501 4.245895 4.127741 2.513345 12 H 1.125741 4.130830 2.873878 2.229138 4.302390 13 H 1.122711 4.240587 2.314089 2.882096 3.875782 14 H 3.966517 2.512623 3.888158 4.299331 2.460498 15 C 3.074887 2.554271 3.783369 2.668987 3.849972 16 C 2.705826 3.657167 4.188858 3.203711 3.368193 17 H 3.338325 2.509373 3.647735 2.197720 4.810390 18 H 2.670971 4.398174 4.416646 3.289734 4.072297 19 C 4.296413 2.955334 4.850943 3.997349 3.880820 20 C 3.880484 4.449926 5.365802 4.589635 3.081604 21 O 4.621139 5.599539 6.325480 5.647922 3.348149 22 O 5.289637 3.123982 5.453549 4.689010 4.693225 23 O 4.659985 4.106888 5.673217 4.934842 3.443227 11 12 13 14 15 11 H 0.000000 12 H 2.493637 0.000000 13 H 2.595760 1.768454 0.000000 14 H 4.275953 4.898828 4.550184 0.000000 15 C 3.641808 3.203907 4.184101 3.379943 0.000000 16 C 2.531693 2.668870 3.770635 3.857560 1.409168 17 H 4.381782 3.285220 4.411507 4.076953 1.091663 18 H 2.493184 2.202612 3.643370 4.820513 2.227659 19 C 4.431781 4.588232 5.354583 3.091567 1.487326 20 C 2.937106 4.001833 4.839735 3.894489 2.326670 21 O 3.110812 4.695006 5.443449 4.711388 3.533607 22 O 5.580581 5.645500 6.312936 3.350200 2.499670 23 O 4.088566 4.936476 5.660552 3.456921 2.362128 16 17 18 19 20 16 C 0.000000 17 H 2.228613 0.000000 18 H 1.092519 2.676724 0.000000 19 C 2.326983 2.248609 3.336490 0.000000 20 C 1.488855 3.337340 2.248993 2.270647 0.000000 21 O 2.500066 4.518694 2.926109 3.397621 1.219607 22 O 3.534335 2.927816 4.518872 1.219673 3.397004 23 O 2.362861 3.340167 3.339469 1.407249 1.406249 21 22 23 21 O 0.000000 22 O 4.427910 0.000000 23 O 2.230080 2.229964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.399627 0.740171 -0.514567 2 6 0 -1.316159 1.342439 0.300248 3 6 0 -0.861630 0.690743 1.440504 4 6 0 -0.847762 -0.686118 1.441392 5 6 0 -1.286408 -1.347251 0.298669 6 6 0 -2.386379 -0.766123 -0.510741 7 1 0 -1.169991 2.428981 0.192527 8 1 0 -3.396331 1.136476 -0.183141 9 1 0 -2.312276 1.099882 -1.577872 10 1 0 -0.346270 -1.222586 2.257056 11 1 0 -1.129553 -2.433348 0.198555 12 1 0 -2.303749 -1.129234 -1.573104 13 1 0 -3.372030 -1.177410 -0.164601 14 1 0 -0.369136 1.237805 2.254808 15 6 0 0.267312 0.701019 -1.020984 16 6 0 0.271647 -0.708123 -1.013759 17 1 0 -0.139556 1.330565 -1.814619 18 1 0 -0.124388 -1.346105 -1.807316 19 6 0 1.454279 1.140483 -0.239881 20 6 0 1.466992 -1.130118 -0.232887 21 8 0 1.969228 -2.205573 0.047462 22 8 0 1.943392 2.222255 0.039652 23 8 0 2.148591 0.009849 0.229104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664495 0.8597921 0.6543057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4427963888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.496263975276E-01 A.U. after 14 cycles Convg = 0.4754D-08 -V/T = 0.9989 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 -0.003867320 0.009394466 -0.009734370 2 6 0.002449539 0.008903350 -0.006398589 3 6 0.003030406 0.014123855 0.007006930 4 6 0.002942466 -0.014202067 0.006696947 5 6 0.002002049 -0.009050746 -0.005735727 6 6 -0.004413393 -0.009564035 -0.009473141 7 1 -0.000139265 0.001075261 0.000132840 8 1 -0.000457058 -0.000996277 0.005680102 9 1 0.001049443 0.001193100 -0.001123995 10 1 0.000520525 -0.003614914 0.001564848 11 1 -0.000123461 -0.001073657 0.000204542 12 1 0.001060232 -0.001243905 -0.001045701 13 1 -0.000530810 0.001017600 0.005392492 14 1 0.000487085 0.003570703 0.001586432 15 6 -0.003492827 0.005195547 0.003521908 16 6 -0.002982063 -0.004879822 0.002956889 17 1 -0.000231142 0.001216565 -0.000346318 18 1 -0.000034671 -0.001072385 -0.000379689 19 6 0.001145647 0.002455095 -0.002002555 20 6 0.001115832 -0.002446654 -0.002130669 21 8 0.000490230 -0.003071931 0.001504824 22 8 0.000498988 0.002994282 0.001380867 23 8 -0.000520434 0.000076570 0.000741133 ------------------------------------------------------------------- Cartesian Forces: Max 0.014202067 RMS 0.004512105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018894029 RMS 0.001703439 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02721 0.00095 0.00721 0.00898 0.00936 Eigenvalues --- 0.01393 0.01501 0.01798 0.01930 0.02278 Eigenvalues --- 0.02369 0.02484 0.03075 0.03273 0.03454 Eigenvalues --- 0.03581 0.03715 0.03983 0.04110 0.04297 Eigenvalues --- 0.04433 0.04792 0.04832 0.05254 0.05736 Eigenvalues --- 0.06337 0.06671 0.07069 0.07293 0.07776 Eigenvalues --- 0.07985 0.08477 0.09274 0.10339 0.11385 Eigenvalues --- 0.12203 0.12553 0.12718 0.14512 0.15188 Eigenvalues --- 0.15768 0.17138 0.17363 0.22153 0.22237 Eigenvalues --- 0.24861 0.25109 0.25560 0.26239 0.26934 Eigenvalues --- 0.27302 0.30742 0.30910 0.30953 0.31072 Eigenvalues --- 0.33590 0.33593 0.36264 0.37650 0.40643 Eigenvalues --- 0.48227 0.95323 0.97176 Eigenvectors required to have negative eigenvalues: R20 R9 R29 R27 R22 1 0.30639 0.29855 0.21841 0.21101 0.17716 R11 D174 D168 D186 R25 1 0.17344 -0.12951 0.12948 -0.12340 0.12272 RFO step: Lambda0=2.961174582D-04 Lambda=-3.16314891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00776577 RMS(Int)= 0.00017111 Iteration 2 RMS(Cart)= 0.00009782 RMS(Int)= 0.00011729 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80327 0.00426 0.00000 0.01240 0.01239 2.81566 R2 2.84660 0.01362 0.00000 0.03247 0.03256 2.87916 R3 2.12148 0.00180 0.00000 0.00570 0.00570 2.12718 R4 2.12763 -0.00017 0.00000 -0.00129 -0.00126 2.12638 R5 5.13037 0.00047 0.00000 0.01329 0.01325 5.14362 R6 5.05184 -0.00039 0.00000 -0.01350 -0.01348 5.03836 R7 2.62630 0.00555 0.00000 0.00794 0.00792 2.63422 R8 2.08174 -0.00030 0.00000 0.00079 0.00077 2.08251 R9 4.08131 -0.00031 0.00000 0.01892 0.01901 4.10032 R10 4.57345 -0.00062 0.00000 -0.01502 -0.01505 4.55839 R11 5.34758 -0.00034 0.00000 0.00817 0.00818 5.35576 R12 2.60202 0.01889 0.00000 0.04549 0.04551 2.64753 R13 2.07433 0.00316 0.00000 0.00708 0.00708 2.08141 R14 5.11747 0.00233 0.00000 0.00857 0.00860 5.12608 R15 2.62891 0.00538 0.00000 0.00663 0.00665 2.63556 R16 2.07405 0.00318 0.00000 0.00720 0.00720 2.08125 R17 5.09922 0.00229 0.00000 0.01655 0.01665 5.11587 R18 2.80469 0.00435 0.00000 0.01198 0.01196 2.81666 R19 2.08233 -0.00036 0.00000 0.00051 0.00047 2.08280 R20 4.03468 -0.00016 0.00000 0.03996 0.04005 4.07473 R21 4.54536 -0.00045 0.00000 -0.00159 -0.00159 4.54377 R22 5.31511 -0.00027 0.00000 0.02279 0.02281 5.33792 R23 2.12734 -0.00022 0.00000 -0.00116 -0.00111 2.12624 R24 2.12162 0.00182 0.00000 0.00570 0.00570 2.12732 R25 5.11327 0.00058 0.00000 0.02164 0.02157 5.13484 R26 5.04740 -0.00025 0.00000 -0.01018 -0.01013 5.03727 R27 4.82687 0.00103 0.00000 0.02372 0.02378 4.85065 R28 5.04365 0.00026 0.00000 0.03118 0.03105 5.07470 R29 4.78421 0.00119 0.00000 0.04306 0.04303 4.82723 R30 5.04343 0.00036 0.00000 0.03395 0.03385 5.07728 R31 2.66294 0.01100 0.00000 0.00511 0.00507 2.66801 R32 2.06294 0.00137 0.00000 0.00199 0.00197 2.06491 R33 2.81064 0.00097 0.00000 0.00349 0.00352 2.81416 R34 2.06456 0.00132 0.00000 0.00132 0.00128 2.06584 R35 2.81353 0.00095 0.00000 0.00213 0.00214 2.81567 R36 2.30485 0.00316 0.00000 0.00157 0.00157 2.30641 R37 2.65932 0.00451 0.00000 0.00336 0.00330 2.66262 R38 2.30472 0.00325 0.00000 0.00166 0.00166 2.30638 R39 2.65743 0.00459 0.00000 0.00435 0.00429 2.66171 A1 1.98031 0.00070 0.00000 0.00335 0.00330 1.98361 A2 1.92087 -0.00031 0.00000 -0.02040 -0.02018 1.90069 A3 1.90961 -0.00096 0.00000 0.00119 0.00108 1.91069 A4 1.93912 0.00022 0.00000 -0.01240 -0.01292 1.92620 A5 1.89778 0.00005 0.00000 0.00950 0.00953 1.90731 A6 1.54821 -0.00020 0.00000 -0.00023 -0.00027 1.54794 A7 1.78712 -0.00009 0.00000 0.00379 0.00374 1.79086 A8 1.80792 0.00022 0.00000 0.02093 0.02101 1.82893 A9 2.77153 -0.00011 0.00000 0.00046 -0.00052 2.77101 A10 2.52558 -0.00012 0.00000 0.01892 0.01869 2.54427 A11 0.93301 -0.00035 0.00000 0.00931 0.00931 0.94232 A12 2.09342 0.00013 0.00000 0.00121 0.00120 2.09462 A13 2.03046 0.00062 0.00000 0.00101 0.00099 2.03145 A14 2.19105 -0.00059 0.00000 -0.00422 -0.00425 2.18680 A15 2.09363 -0.00060 0.00000 0.00053 0.00055 2.09418 A16 2.15995 0.00000 0.00000 -0.00416 -0.00423 2.15572 A17 1.37245 -0.00072 0.00000 -0.00562 -0.00561 1.36683 A18 1.42516 0.00055 0.00000 0.00002 0.00005 1.42521 A19 1.49254 0.00062 0.00000 0.00288 0.00288 1.49542 A20 0.87225 0.00057 0.00000 0.00058 0.00051 0.87276 A21 2.06317 -0.00078 0.00000 0.00073 0.00072 2.06389 A22 2.11962 -0.00010 0.00000 -0.01085 -0.01086 2.10876 A23 2.08674 0.00079 0.00000 0.01054 0.01055 2.09729 A24 1.57098 -0.00074 0.00000 -0.00135 -0.00137 1.56961 A25 2.07757 0.00045 0.00000 -0.00511 -0.00509 2.07248 A26 2.06180 -0.00077 0.00000 0.00129 0.00130 2.06310 A27 2.08730 0.00079 0.00000 0.01037 0.01034 2.09764 A28 1.58254 -0.00081 0.00000 -0.00658 -0.00656 1.57598 A29 2.12027 -0.00011 0.00000 -0.01118 -0.01117 2.10909 A30 2.07447 0.00045 0.00000 -0.00407 -0.00400 2.07047 A31 2.08929 0.00020 0.00000 0.00320 0.00311 2.09240 A32 2.09227 -0.00061 0.00000 0.00106 0.00105 2.09332 A33 2.17323 -0.00009 0.00000 -0.01031 -0.01036 2.16287 A34 1.37951 -0.00077 0.00000 -0.00886 -0.00883 1.37068 A35 2.02848 0.00060 0.00000 0.00207 0.00204 2.03052 A36 2.20462 -0.00065 0.00000 -0.01023 -0.01023 2.19439 A37 1.42240 0.00058 0.00000 0.00137 0.00137 1.42378 A38 1.49028 0.00065 0.00000 0.00383 0.00381 1.49409 A39 0.87832 0.00053 0.00000 -0.00224 -0.00231 0.87601 A40 1.98170 0.00062 0.00000 0.00243 0.00245 1.98414 A41 1.89736 0.00006 0.00000 0.00992 0.00993 1.90729 A42 1.93840 0.00029 0.00000 -0.01219 -0.01252 1.92588 A43 1.55753 -0.00031 0.00000 -0.00499 -0.00496 1.55257 A44 1.79605 -0.00020 0.00000 -0.00086 -0.00088 1.79516 A45 1.91130 -0.00094 0.00000 0.00092 0.00077 1.91207 A46 1.91673 -0.00031 0.00000 -0.01987 -0.01964 1.89710 A47 1.81031 0.00021 0.00000 0.02097 0.02079 1.83110 A48 0.93936 -0.00034 0.00000 0.00740 0.00743 0.94679 A49 2.75868 -0.00008 0.00000 0.00521 0.00427 2.76295 A50 2.52113 -0.00007 0.00000 0.02177 0.02143 2.54256 A51 0.95327 0.00162 0.00000 0.00203 0.00202 0.95529 A52 0.86170 0.00083 0.00000 -0.00040 -0.00041 0.86129 A53 1.58728 0.00027 0.00000 0.00326 0.00326 1.59054 A54 2.32093 0.00059 0.00000 -0.00350 -0.00353 2.31741 A55 0.89520 0.00054 0.00000 -0.00305 -0.00305 0.89216 A56 1.87141 0.00125 0.00000 0.00541 0.00539 1.87679 A57 0.84484 0.00057 0.00000 -0.00087 -0.00088 0.84396 A58 1.35646 0.00144 0.00000 -0.00115 -0.00117 1.35529 A59 1.56362 0.00077 0.00000 0.00452 0.00451 1.56813 A60 2.10322 0.00046 0.00000 -0.01684 -0.01684 2.08637 A61 1.42676 -0.00111 0.00000 -0.00513 -0.00515 1.42161 A62 0.99342 0.00054 0.00000 -0.00459 -0.00459 0.98883 A63 2.31282 0.00103 0.00000 0.00304 0.00302 2.31584 A64 1.31351 -0.00036 0.00000 -0.01729 -0.01727 1.29624 A65 1.57047 -0.00022 0.00000 -0.00359 -0.00361 1.56687 A66 1.72489 0.00027 0.00000 0.00556 0.00555 1.73044 A67 0.92968 -0.00048 0.00000 -0.01036 -0.01031 0.91937 A68 2.56211 0.00031 0.00000 -0.00815 -0.00817 2.55394 A69 2.19143 -0.00017 0.00000 0.00964 0.00964 2.20107 A70 1.86536 -0.00014 0.00000 0.00119 0.00120 1.86656 A71 2.10464 0.00012 0.00000 -0.00141 -0.00161 2.10302 A72 0.95638 0.00162 0.00000 0.00064 0.00061 0.95699 A73 0.85033 0.00051 0.00000 -0.00340 -0.00340 0.84693 A74 1.36092 0.00142 0.00000 -0.00333 -0.00336 1.35756 A75 1.56603 0.00078 0.00000 0.00343 0.00343 1.56946 A76 2.11211 0.00045 0.00000 -0.02047 -0.02044 2.09167 A77 1.42849 -0.00112 0.00000 -0.00586 -0.00589 1.42260 A78 0.89875 0.00054 0.00000 -0.00490 -0.00489 0.89386 A79 1.87575 0.00123 0.00000 0.00350 0.00346 1.87922 A80 0.86674 0.00082 0.00000 -0.00268 -0.00268 0.86406 A81 1.59016 0.00024 0.00000 0.00196 0.00197 1.59214 A82 2.32554 0.00058 0.00000 -0.00557 -0.00560 2.31994 A83 0.99888 0.00052 0.00000 -0.00729 -0.00725 0.99163 A84 2.32155 0.00097 0.00000 -0.00093 -0.00093 2.32063 A85 1.31734 -0.00034 0.00000 -0.01862 -0.01857 1.29878 A86 1.57085 -0.00024 0.00000 -0.00383 -0.00384 1.56702 A87 1.72515 0.00026 0.00000 0.00561 0.00559 1.73074 A88 0.93456 -0.00045 0.00000 -0.01216 -0.01209 0.92247 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-0.01629 -0.00109 0.00000 -0.00253 -0.00252 -0.01881 D205 3.09718 -0.00087 0.00000 0.01137 0.01135 3.10854 Item Value Threshold Converged? Maximum Force 0.018894 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.047707 0.001800 NO RMS Displacement 0.007753 0.001200 NO Predicted change in Energy=-1.586702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404445 0.762416 -0.489724 2 6 0 -1.304825 1.361885 0.317448 3 6 0 -0.832022 0.701892 1.450594 4 6 0 -0.828540 -0.699117 1.448960 5 6 0 -1.296815 -1.358164 0.312519 6 6 0 -2.402107 -0.761170 -0.489697 7 1 0 -1.154237 2.448241 0.209773 8 1 0 -3.389781 1.152603 -0.110295 9 1 0 -2.337296 1.134054 -1.549686 10 1 0 -0.316908 -1.252553 2.252028 11 1 0 -1.146920 -2.444880 0.205911 12 1 0 -2.340971 -1.132594 -1.550019 13 1 0 -3.382904 -1.154050 -0.101176 14 1 0 -0.322328 1.255698 2.254749 15 6 0 0.262357 0.704289 -1.031450 16 6 0 0.260423 -0.707560 -1.029555 17 1 0 -0.161166 1.347836 -1.806358 18 1 0 -0.160804 -1.350818 -1.806642 19 6 0 1.460636 1.137739 -0.260784 20 6 0 1.460643 -1.141157 -0.260448 21 8 0 1.953760 -2.220417 0.025235 22 8 0 1.953141 2.216572 0.027632 23 8 0 2.149721 -0.001935 0.199193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489984 0.000000 3 C 2.498201 1.393971 0.000000 4 C 2.894486 2.398937 1.401014 0.000000 5 C 2.523350 2.720066 2.398974 1.394677 0.000000 6 C 1.523587 2.522474 2.893172 2.497670 1.490511 7 H 2.212312 1.102016 2.166378 3.398165 3.810460 8 H 1.125655 2.138645 3.030122 3.524216 3.295941 9 H 1.125230 2.145714 3.384418 3.824753 3.280481 10 H 3.991881 3.399098 2.174280 1.101352 2.175561 11 H 3.514544 3.811671 3.398612 2.166616 1.102173 12 H 2.172399 3.283818 3.827002 3.386625 2.147136 13 H 2.186594 3.289922 3.515609 3.022360 2.136486 14 H 3.480039 2.174791 1.101434 2.174132 3.399141 15 C 2.721889 2.169797 2.712603 3.051564 2.913929 16 C 3.090917 2.923529 3.054690 2.707203 2.156256 17 H 2.666184 2.412198 3.387480 3.902883 3.619637 18 H 3.351709 3.630331 3.908163 3.386670 2.404458 19 C 3.890004 2.834144 2.893969 3.396703 3.763209 20 C 4.314518 3.774520 3.403059 2.890992 2.824705 21 O 5.306262 4.851459 4.281602 3.475995 3.375240 22 O 4.622854 3.380654 3.475084 4.273074 4.839639 23 O 4.668969 3.715896 3.309406 3.304243 3.705511 6 7 8 9 10 6 C 0.000000 7 H 3.513795 0.000000 8 H 2.186772 2.603608 0.000000 9 H 2.172475 2.494476 1.783231 0.000000 10 H 3.479450 4.309038 4.561567 4.922488 0.000000 11 H 2.212294 4.893128 4.251152 4.160274 2.509414 12 H 1.125156 4.162642 2.897401 2.266651 4.308919 13 H 1.125729 4.247369 2.306681 2.902911 3.866213 14 H 3.990642 2.509215 3.874704 4.306811 2.508259 15 C 3.088759 2.566855 3.793102 2.685416 3.866007 16 C 2.717238 3.673728 4.198718 3.226487 3.376258 17 H 3.347135 2.502372 3.652218 2.201618 4.822528 18 H 2.665608 4.414260 4.423912 3.313266 4.062860 19 C 4.310341 2.962499 4.852774 4.010682 3.897099 20 C 3.888160 4.465701 5.367541 4.611189 3.079713 21 O 4.622567 5.611601 6.320526 5.669745 3.324349 22 O 5.301203 3.121321 5.449574 4.697619 4.704879 23 O 4.665849 4.113346 5.666994 4.947967 3.444189 11 12 13 14 15 11 H 0.000000 12 H 2.496226 0.000000 13 H 2.600033 1.784721 0.000000 14 H 4.309521 4.924949 4.552405 0.000000 15 C 3.665295 3.228060 4.196041 3.383048 0.000000 16 C 2.554461 2.686780 3.786168 3.870483 1.411852 17 H 4.405182 3.312068 4.421162 4.065348 1.092706 18 H 2.493946 2.206038 3.650926 4.828553 2.236840 19 C 4.455593 4.611807 5.360751 3.085577 1.489187 20 C 2.952384 4.014392 4.846182 3.905140 2.331524 21 O 3.114039 4.702074 5.443629 4.715367 3.539962 22 O 5.601008 5.669682 6.312769 3.325821 2.503478 23 O 4.103153 4.950197 5.659287 3.452243 2.361224 16 17 18 19 20 16 C 0.000000 17 H 2.237367 0.000000 18 H 1.093196 2.698654 0.000000 19 C 2.331662 2.250152 3.348382 0.000000 20 C 1.489987 3.348909 2.250282 2.278896 0.000000 21 O 2.503739 4.534321 2.929737 3.406198 1.220483 22 O 3.540266 2.930617 4.534269 1.220502 3.405861 23 O 2.361605 3.344296 3.343859 1.408997 1.408519 21 22 23 21 O 0.000000 22 O 4.436989 0.000000 23 O 2.233903 2.233797 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.401195 0.754441 -0.515602 2 6 0 -1.312510 1.358566 0.302841 3 6 0 -0.850227 0.701707 1.442133 4 6 0 -0.842288 -0.699284 1.442596 5 6 0 -1.295826 -1.361448 0.301998 6 6 0 -2.394030 -0.769128 -0.513311 7 1 0 -1.164179 2.445241 0.195249 8 1 0 -3.391914 1.142032 -0.147705 9 1 0 -2.323461 1.124771 -1.575298 10 1 0 -0.337852 -1.249936 2.252105 11 1 0 -1.141314 -2.447832 0.198656 12 1 0 -2.319950 -1.141875 -1.572342 13 1 0 -3.377830 -1.164572 -0.135121 14 1 0 -0.351250 1.258287 2.251081 15 6 0 0.271627 0.704032 -1.027614 16 6 0 0.274146 -0.707812 -1.023667 17 1 0 -0.145304 1.345115 -1.808118 18 1 0 -0.136388 -1.353522 -1.804435 19 6 0 1.459897 1.142400 -0.244335 20 6 0 1.467122 -1.136481 -0.240651 21 8 0 1.960454 -2.213754 0.052072 22 8 0 1.945748 2.223209 0.047944 23 8 0 2.147441 0.005587 0.224935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552458 0.8586221 0.6515544 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5589686638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.510853788122E-01 A.U. after 14 cycles Convg = 0.3062D-08 -V/T = 0.9989 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 -0.000287999 0.000155914 -0.003954670 2 6 -0.000089708 -0.002051028 0.001680253 3 6 -0.000093947 -0.003578615 -0.001094041 4 6 -0.000218728 0.003595694 -0.001201755 5 6 -0.000461054 0.001909222 0.002012870 6 6 -0.000495701 -0.000281523 -0.003588533 7 1 -0.000175181 0.000098766 0.000038632 8 1 0.001050883 -0.001766416 0.002936718 9 1 0.000368696 -0.000245207 0.000062057 10 1 -0.000500817 0.000222976 -0.000482550 11 1 -0.000155993 -0.000093180 0.000043290 12 1 0.000373583 0.000219644 0.000174112 13 1 0.000945039 0.001803336 0.002655362 14 1 -0.000494237 -0.000244443 -0.000490645 15 6 0.000510659 -0.002925723 0.000944842 16 6 0.000869463 0.003079562 0.000494090 17 1 -0.000187046 0.000003240 0.000280073 18 1 -0.000104302 0.000083123 0.000286491 19 6 -0.000198255 -0.000190957 -0.000592704 20 6 -0.000172320 0.000199524 -0.000612380 21 8 -0.000168826 -0.000366855 0.000330121 22 8 -0.000140165 0.000370419 0.000274670 23 8 -0.000174041 0.000002526 -0.000196304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003954670 RMS 0.001317678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004152628 RMS 0.000377341 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02470 -0.00570 0.00736 0.00894 0.00920 Eigenvalues --- 0.01394 0.01500 0.01807 0.01945 0.02293 Eigenvalues --- 0.02377 0.02436 0.03086 0.03203 0.03400 Eigenvalues --- 0.03567 0.03697 0.03951 0.04113 0.04295 Eigenvalues --- 0.04444 0.04807 0.04843 0.05277 0.05761 Eigenvalues --- 0.06390 0.06695 0.07088 0.07318 0.07875 Eigenvalues --- 0.08009 0.08514 0.09252 0.09921 0.11165 Eigenvalues --- 0.12142 0.12600 0.12653 0.14569 0.15279 Eigenvalues --- 0.15852 0.17166 0.17398 0.22288 0.22345 Eigenvalues --- 0.24968 0.25222 0.25620 0.26296 0.27084 Eigenvalues --- 0.27397 0.30869 0.30911 0.31128 0.31207 Eigenvalues --- 0.33590 0.33599 0.36617 0.38491 0.40688 Eigenvalues --- 0.49138 0.95323 0.97227 Eigenvectors required to have negative eigenvalues: R20 R9 R29 R27 R22 1 0.31152 0.29772 0.22426 0.21134 0.18256 R11 D174 D168 R25 R21 1 0.17446 -0.12762 0.12696 0.12570 0.12448 RFO step: Lambda0=3.598692208D-05 Lambda=-6.34511151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01493558 RMS(Int)= 0.00487010 Iteration 2 RMS(Cart)= 0.00153268 RMS(Int)= 0.00077820 Iteration 3 RMS(Cart)= 0.00001950 RMS(Int)= 0.00077786 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81566 -0.00069 0.00000 -0.00653 -0.00602 2.80964 R2 2.87916 -0.00334 0.00000 -0.02911 -0.02816 2.85100 R3 2.12718 -0.00054 0.00000 -0.00389 -0.00389 2.12329 R4 2.12638 0.00007 0.00000 -0.00925 -0.00914 2.11724 R5 5.14362 -0.00023 0.00000 -0.00549 -0.00542 5.13820 R6 5.03836 -0.00005 0.00000 0.00654 0.00626 5.04461 R7 2.63422 -0.00115 0.00000 -0.00346 -0.00319 2.63104 R8 2.08251 0.00015 0.00000 0.00196 0.00180 2.08431 R9 4.10032 0.00003 0.00000 -0.05953 -0.05939 4.04093 R10 4.55839 0.00014 0.00000 -0.03815 -0.03818 4.52021 R11 5.35576 -0.00014 0.00000 -0.03401 -0.03396 5.32179 R12 2.64753 -0.00415 0.00000 -0.05481 -0.05484 2.59269 R13 2.08141 -0.00071 0.00000 -0.00836 -0.00836 2.07305 R14 5.12608 -0.00038 0.00000 -0.02642 -0.02709 5.09899 R15 2.63556 -0.00118 0.00000 -0.00538 -0.00530 2.63025 R16 2.08125 -0.00070 0.00000 -0.00806 -0.00806 2.07319 R17 5.11587 -0.00036 0.00000 -0.00944 -0.01007 5.10580 R18 2.81666 -0.00070 0.00000 -0.00792 -0.00781 2.80885 R19 2.08280 0.00011 0.00000 0.00148 0.00144 2.08424 R20 4.07473 0.00015 0.00000 -0.01692 -0.01704 4.05769 R21 4.54377 0.00020 0.00000 -0.01302 -0.01309 4.53068 R22 5.33792 -0.00006 0.00000 -0.00345 -0.00360 5.33432 R23 2.12624 0.00002 0.00000 -0.00925 -0.00906 2.11718 R24 2.12732 -0.00054 0.00000 -0.00401 -0.00401 2.12331 R25 5.13484 -0.00016 0.00000 0.01017 0.01005 5.14489 R26 5.03727 -0.00003 0.00000 0.01063 0.01044 5.04771 R27 4.85065 -0.00006 0.00000 -0.04185 -0.04087 4.80978 R28 5.07470 -0.00029 0.00000 0.07676 0.07685 5.15155 R29 4.82723 0.00003 0.00000 -0.00354 -0.00323 4.82400 R30 5.07728 -0.00024 0.00000 0.07764 0.07756 5.15484 R31 2.66801 -0.00216 0.00000 -0.01014 -0.01103 2.65698 R32 2.06491 -0.00020 0.00000 -0.00057 -0.00018 2.06474 R33 2.81416 -0.00018 0.00000 -0.00334 -0.00339 2.81077 R34 2.06584 -0.00027 0.00000 -0.00206 -0.00183 2.06401 R35 2.81567 -0.00019 0.00000 -0.00582 -0.00588 2.80979 R36 2.30641 0.00034 0.00000 0.00171 0.00171 2.30813 R37 2.66262 -0.00066 0.00000 -0.00146 -0.00144 2.66118 R38 2.30638 0.00033 0.00000 0.00175 0.00175 2.30813 R39 2.66171 -0.00065 0.00000 0.00003 -0.00004 2.66167 A1 1.98361 -0.00010 0.00000 -0.00649 -0.00674 1.97687 A2 1.90069 -0.00007 0.00000 -0.03398 -0.03330 1.86739 A3 1.91069 0.00017 0.00000 0.01479 0.01493 1.92562 A4 1.92620 -0.00028 0.00000 -0.02987 -0.03550 1.89069 A5 1.90731 0.00007 0.00000 0.01551 0.01567 1.92299 A6 1.54794 0.00014 0.00000 0.00598 0.00565 1.55359 A7 1.79086 0.00016 0.00000 0.00441 0.00417 1.79503 A8 1.82893 0.00024 0.00000 0.04441 0.04751 1.87644 A9 2.77101 0.00005 0.00000 -0.01703 -0.02313 2.74788 A10 2.54427 0.00017 0.00000 0.04741 0.04819 2.59246 A11 0.94232 -0.00001 0.00000 0.03760 0.03784 0.98016 A12 2.09462 -0.00001 0.00000 -0.00388 -0.00410 2.09052 A13 2.03145 -0.00017 0.00000 -0.00712 -0.00756 2.02389 A14 2.18680 0.00006 0.00000 0.02407 0.02413 2.21093 A15 2.09418 0.00012 0.00000 -0.00428 -0.00460 2.08957 A16 2.15572 0.00008 0.00000 0.01708 0.01682 2.17254 A17 1.36683 0.00022 0.00000 0.01210 0.01186 1.37869 A18 1.42521 -0.00008 0.00000 0.00403 0.00447 1.42969 A19 1.49542 -0.00010 0.00000 0.00273 0.00301 1.49843 A20 0.87276 -0.00010 0.00000 0.00472 0.00471 0.87747 A21 2.06389 0.00015 0.00000 -0.00311 -0.00296 2.06093 A22 2.10876 -0.00010 0.00000 -0.00632 -0.00627 2.10249 A23 2.09729 -0.00002 0.00000 0.01141 0.01116 2.10845 A24 1.56961 0.00020 0.00000 0.00958 0.00952 1.57913 A25 2.07248 -0.00009 0.00000 0.00821 0.00803 2.08051 A26 2.06310 0.00017 0.00000 -0.00176 -0.00174 2.06136 A27 2.09764 -0.00003 0.00000 0.01066 0.01056 2.10820 A28 1.57598 0.00019 0.00000 -0.00085 -0.00092 1.57506 A29 2.10909 -0.00011 0.00000 -0.00674 -0.00674 2.10236 A30 2.07047 -0.00010 0.00000 0.01125 0.01119 2.08166 A31 2.09240 0.00002 0.00000 -0.00074 -0.00074 2.09166 A32 2.09332 0.00012 0.00000 -0.00295 -0.00307 2.09025 A33 2.16287 0.00003 0.00000 0.00506 0.00486 2.16773 A34 1.37068 0.00020 0.00000 0.00573 0.00554 1.37622 A35 2.03052 -0.00017 0.00000 -0.00531 -0.00549 2.02503 A36 2.19439 0.00005 0.00000 0.01177 0.01181 2.20620 A37 1.42378 -0.00006 0.00000 0.00603 0.00628 1.43006 A38 1.49409 -0.00010 0.00000 0.00453 0.00470 1.49878 A39 0.87601 -0.00013 0.00000 -0.00094 -0.00091 0.87510 A40 1.98414 -0.00013 0.00000 -0.00722 -0.00724 1.97690 A41 1.90729 0.00007 0.00000 0.01577 0.01588 1.92317 A42 1.92588 -0.00027 0.00000 -0.03012 -0.03361 1.89227 A43 1.55257 0.00008 0.00000 -0.00228 -0.00230 1.55026 A44 1.79516 0.00009 0.00000 -0.00356 -0.00358 1.79158 A45 1.91207 0.00017 0.00000 0.01325 0.01331 1.92538 A46 1.89710 -0.00002 0.00000 -0.03059 -0.03029 1.86681 A47 1.83110 0.00022 0.00000 0.04302 0.04433 1.87542 A48 0.94679 0.00000 0.00000 0.03221 0.03244 0.97923 A49 2.76295 0.00011 0.00000 -0.00587 -0.01181 2.75114 A50 2.54256 0.00023 0.00000 0.05189 0.05146 2.59402 A51 0.95529 -0.00029 0.00000 0.00014 0.00028 0.95557 A52 0.86129 -0.00013 0.00000 0.00097 0.00081 0.86210 A53 1.59054 -0.00012 0.00000 -0.00047 -0.00015 1.59040 A54 2.31741 -0.00014 0.00000 0.00753 0.00752 2.32493 A55 0.89216 -0.00003 0.00000 -0.00651 -0.00687 0.88528 A56 1.87679 -0.00031 0.00000 -0.00269 -0.00244 1.87435 A57 0.84396 -0.00013 0.00000 0.00454 0.00450 0.84846 A58 1.35529 -0.00024 0.00000 -0.00453 -0.00470 1.35059 A59 1.56813 -0.00020 0.00000 -0.00324 -0.00306 1.56507 A60 2.08637 -0.00011 0.00000 0.00964 0.00958 2.09595 A61 1.42161 0.00020 0.00000 0.00905 0.00908 1.43069 A62 0.98883 -0.00007 0.00000 -0.00489 -0.00528 0.98355 A63 2.31584 -0.00026 0.00000 0.00138 0.00150 2.31734 A64 1.29624 0.00005 0.00000 0.00604 0.00598 1.30222 A65 1.56687 -0.00006 0.00000 0.00503 0.00494 1.57181 A66 1.73044 -0.00009 0.00000 0.00147 0.00185 1.73229 A67 0.91937 0.00007 0.00000 0.00773 0.00777 0.92714 A68 2.55394 -0.00013 0.00000 -0.00002 -0.00052 2.55342 A69 2.20107 0.00009 0.00000 -0.00422 -0.00420 2.19687 A70 1.86656 0.00015 0.00000 0.00118 0.00137 1.86793 A71 2.10302 -0.00015 0.00000 -0.00439 -0.00477 2.09826 A72 0.95699 -0.00030 0.00000 -0.00284 -0.00274 0.95425 A73 0.84693 -0.00015 0.00000 -0.00030 -0.00029 0.84665 A74 1.35756 -0.00027 0.00000 -0.00893 -0.00895 1.34861 A75 1.56946 -0.00019 0.00000 -0.00549 -0.00554 1.56392 A76 2.09167 -0.00013 0.00000 0.00127 0.00134 2.09301 A77 1.42260 0.00019 0.00000 0.00774 0.00775 1.43035 A78 0.89386 -0.00006 0.00000 -0.01007 -0.01019 0.88367 A79 1.87922 -0.00031 0.00000 -0.00678 -0.00677 1.87244 A80 0.86406 -0.00015 0.00000 -0.00359 -0.00364 0.86042 A81 1.59214 -0.00011 0.00000 -0.00324 -0.00320 1.58893 A82 2.31994 -0.00016 0.00000 0.00355 0.00358 2.32351 A83 0.99163 -0.00010 0.00000 -0.01009 -0.01019 0.98144 A84 2.32063 -0.00028 0.00000 -0.00651 -0.00658 2.31405 A85 1.29878 0.00006 0.00000 0.00210 0.00214 1.30092 A86 1.56702 -0.00006 0.00000 0.00502 0.00501 1.57202 A87 1.73074 -0.00007 0.00000 0.00115 0.00113 1.73187 A88 0.92247 0.00007 0.00000 0.00340 0.00350 0.92597 A89 2.55690 -0.00017 0.00000 -0.00524 -0.00535 2.55154 A90 2.19937 0.00009 0.00000 -0.00139 -0.00141 2.19796 A91 1.86565 0.00015 0.00000 0.00268 0.00279 1.86843 A92 2.10142 -0.00013 0.00000 -0.00216 -0.00226 2.09916 A93 1.85004 0.00001 0.00000 -0.00559 -0.00546 1.84457 A94 2.06528 -0.00015 0.00000 0.00348 0.00346 2.06873 A95 2.35219 0.00002 0.00000 -0.00178 -0.00166 2.35053 A96 1.90397 -0.00003 0.00000 -0.00130 -0.00149 1.90248 A97 2.02692 0.00001 0.00000 0.00331 0.00325 2.03018 A98 1.85355 -0.00001 0.00000 -0.01094 -0.01082 1.84273 A99 2.06408 -0.00013 0.00000 0.00509 0.00502 2.06910 A100 2.35127 0.00002 0.00000 -0.00014 -0.00016 2.35111 A101 1.90409 -0.00002 0.00000 -0.00149 -0.00162 1.90247 A102 2.02770 0.00001 0.00000 0.00191 0.00190 2.02960 A103 1.88432 -0.00025 0.00000 -0.00080 -0.00087 1.88345 D1 -0.55368 0.00015 0.00000 -0.02722 -0.02689 -0.58057 D2 2.96146 0.00026 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2.43300 D184 3.11604 0.00024 0.00000 0.02284 0.02264 3.13868 D185 -0.00865 0.00012 0.00000 0.00429 0.00416 -0.00450 D186 0.43801 0.00002 0.00000 0.03799 0.03781 0.47582 D187 -2.68668 -0.00010 0.00000 0.01944 0.01933 -2.66735 D188 1.64895 -0.00009 0.00000 -0.02815 -0.02811 1.62084 D189 -1.51064 0.00003 0.00000 -0.00774 -0.00769 -1.51832 D190 1.28394 -0.00016 0.00000 -0.03223 -0.03244 1.25150 D191 -1.87565 -0.00005 0.00000 -0.01183 -0.01202 -1.88767 D192 0.81110 0.00003 0.00000 -0.02785 -0.02784 0.78326 D193 -2.34848 0.00014 0.00000 -0.00745 -0.00742 -2.35591 D194 0.73826 -0.00009 0.00000 -0.03076 -0.03076 0.70751 D195 -2.42132 0.00002 0.00000 -0.01036 -0.01034 -2.43166 D196 -3.11021 -0.00025 0.00000 -0.03198 -0.03199 3.14099 D197 0.01339 -0.00014 0.00000 -0.01158 -0.01157 0.00182 D198 -0.44057 -0.00002 0.00000 -0.03385 -0.03388 -0.47445 D199 2.68303 0.00009 0.00000 -0.01345 -0.01346 2.66957 D200 0.94095 -0.00018 0.00000 -0.02474 -0.02470 0.91626 D201 0.01706 -0.00021 0.00000 -0.01158 -0.01143 0.00562 D202 -3.11117 -0.00030 0.00000 -0.02621 -0.02605 -3.13722 D203 -0.93860 0.00016 0.00000 0.02090 0.02091 -0.91769 D204 -0.01881 0.00022 0.00000 0.01428 0.01417 -0.00463 D205 3.10854 0.00031 0.00000 0.03042 0.03034 3.13888 Item Value Threshold Converged? Maximum Force 0.004153 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.131119 0.001800 NO RMS Displacement 0.015967 0.001200 NO Predicted change in Energy=-3.155736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398291 0.753765 -0.504722 2 6 0 -1.288292 1.340227 0.291852 3 6 0 -0.835538 0.685087 1.433894 4 6 0 -0.837524 -0.686905 1.435010 5 6 0 -1.293145 -1.342920 0.295116 6 6 0 -2.399871 -0.754919 -0.504093 7 1 0 -1.147150 2.429763 0.194212 8 1 0 -3.358318 1.108302 -0.040910 9 1 0 -2.369118 1.139781 -1.556115 10 1 0 -0.354277 -1.248552 2.244099 11 1 0 -1.150706 -2.432163 0.196519 12 1 0 -2.369091 -1.142055 -1.554992 13 1 0 -3.361301 -1.108740 -0.042620 14 1 0 -0.351416 1.246852 2.242277 15 6 0 0.269505 0.703977 -1.027646 16 6 0 0.271105 -0.702035 -1.028899 17 1 0 -0.145559 1.344440 -1.809523 18 1 0 -0.144836 -1.342789 -1.809531 19 6 0 1.466140 1.140133 -0.259414 20 6 0 1.466910 -1.137407 -0.259934 21 8 0 1.944566 -2.219005 0.046377 22 8 0 1.943404 2.222314 0.045449 23 8 0 2.161413 0.001655 0.191803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486797 0.000000 3 C 2.491013 1.392284 0.000000 4 C 2.876471 2.370499 1.371995 0.000000 5 C 2.501435 2.683153 2.370450 1.391871 0.000000 6 C 1.508685 2.501753 2.876899 2.491119 1.486379 7 H 2.205183 1.102970 2.162824 3.368838 3.776855 8 H 1.123597 2.109390 2.952723 3.428631 3.222785 9 H 1.120396 2.150196 3.390983 3.824839 3.278502 10 H 3.967781 3.374230 2.151047 1.097087 2.165390 11 H 3.492613 3.776101 3.368631 2.162837 1.102933 12 H 2.167499 3.277298 3.824091 3.390128 2.149629 13 H 2.147056 3.225937 3.431820 2.954790 2.108596 14 H 3.461045 2.165782 1.097012 2.151139 3.374197 15 C 2.719019 2.138368 2.698270 3.037226 2.895058 16 C 3.085415 2.889106 3.035476 2.701875 2.147236 17 H 2.669495 2.391993 3.380913 3.890009 3.601161 18 H 3.343071 3.594701 3.887050 3.381870 2.397530 19 C 3.891437 2.816172 2.893455 3.393524 3.753226 20 C 4.310015 3.746234 3.389957 2.895894 2.822803 21 O 5.291642 4.814536 4.252992 3.466360 3.363357 22 O 4.616236 3.358966 3.466030 4.257698 4.821667 23 O 4.673512 3.701655 3.315356 3.318629 3.708439 6 7 8 9 10 6 C 0.000000 7 H 3.492726 0.000000 8 H 2.145869 2.586659 0.000000 9 H 2.167391 2.494174 1.809794 0.000000 10 H 3.461313 4.284937 4.449752 4.919893 0.000000 11 H 2.205542 4.861927 4.179093 4.161134 2.495559 12 H 1.120362 4.160617 2.887061 2.281836 4.301617 13 H 1.123607 4.180856 2.217044 2.886336 3.780321 14 H 3.968098 2.495404 3.778041 4.302367 2.495406 15 C 3.086755 2.545227 3.781300 2.726084 3.860801 16 C 2.722559 3.649055 4.174464 3.262057 3.376728 17 H 3.345651 2.489189 3.674993 2.247290 4.816536 18 H 2.671131 4.387683 4.411613 3.342873 4.060131 19 C 4.312439 2.949272 4.829509 4.048535 3.909898 20 C 3.893315 4.445701 5.326725 4.645511 3.098267 21 O 4.617434 5.584944 6.260924 5.697130 3.325122 22 O 5.294331 3.101078 5.418186 4.725963 4.707473 23 O 4.675680 4.103937 5.634381 4.987610 3.479027 11 12 13 14 15 11 H 0.000000 12 H 2.493318 0.000000 13 H 2.587541 1.809105 0.000000 14 H 4.284756 4.919059 4.452973 0.000000 15 C 3.653896 3.263146 4.175999 3.372336 0.000000 16 C 2.552751 2.727824 3.785832 3.858274 1.406014 17 H 4.392864 3.345376 4.413732 4.058199 1.092613 18 H 2.494544 2.247753 3.677281 4.813114 2.229860 19 C 4.451635 4.647139 5.329973 3.094084 1.487396 20 C 2.955783 4.048715 4.833183 3.905389 2.326769 21 O 3.106234 4.725658 5.421516 4.701667 3.535984 22 O 5.591108 5.698947 6.264468 3.323218 2.501762 23 O 4.110185 4.988470 5.638111 3.474085 2.357886 16 17 18 19 20 16 C 0.000000 17 H 2.229584 0.000000 18 H 1.092227 2.687229 0.000000 19 C 2.326757 2.245474 3.341109 0.000000 20 C 1.486877 3.340785 2.245252 2.277540 0.000000 21 O 2.501577 4.528922 2.928780 3.406788 1.221408 22 O 3.535905 2.928370 4.528979 1.221408 3.407056 23 O 2.357659 3.336240 3.336413 1.408237 1.408497 21 22 23 21 O 0.000000 22 O 4.441319 0.000000 23 O 2.235957 2.236129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.394822 -0.758676 -0.517125 2 6 0 1.289578 -1.342250 0.288134 3 6 0 0.846589 -0.685251 1.432934 4 6 0 0.851317 0.686736 1.432865 5 6 0 1.299801 1.340883 0.289075 6 6 0 2.399413 0.750002 -0.517793 7 1 0 1.145547 -2.431583 0.192469 8 1 0 3.357545 -1.114743 -0.060122 9 1 0 2.357105 -1.145513 -1.567944 10 1 0 0.375187 1.250025 2.245026 11 1 0 1.158808 2.430326 0.190606 12 1 0 2.361633 1.136318 -1.568766 13 1 0 3.364932 1.102287 -0.063744 14 1 0 0.367340 -1.245369 2.245352 15 6 0 -0.276664 -0.703994 -1.020351 16 6 0 -0.275471 0.702018 -1.022791 17 1 0 0.131330 -1.345940 -1.804730 18 1 0 0.135962 1.341284 -1.807023 19 6 0 -1.468451 -1.137112 -0.242921 20 6 0 -1.464686 1.140423 -0.245378 21 8 0 -1.937908 2.223230 0.063535 22 8 0 -1.945603 -2.218082 0.066385 23 8 0 -2.158098 0.003130 0.212454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654933 0.8615880 0.6541637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4585427741 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.505249010212E-01 A.U. after 18 cycles Convg = 0.6990D-08 -V/T = 0.9989 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 -0.001692664 0.007174542 -0.000435583 2 6 0.003695241 0.009590823 -0.009555831 3 6 0.002105880 0.018789736 0.006898368 4 6 0.002144447 -0.018830858 0.006981597 5 6 0.004121148 -0.009505270 -0.009708159 6 6 -0.001605772 -0.007327520 -0.000550632 7 1 0.000403894 0.000300048 -0.000096201 8 1 -0.002408858 0.002645419 -0.000814090 9 1 -0.000575583 0.001311645 -0.000833190 10 1 0.001425650 -0.002140181 0.002483135 11 1 0.000355523 -0.000244924 -0.000095395 12 1 -0.000555299 -0.001296813 -0.000916863 13 1 -0.002464958 -0.002492739 -0.000781680 14 1 0.001445846 0.002157788 0.002495624 15 6 -0.005358114 0.010650172 0.002307767 16 6 -0.005466592 -0.010681024 0.002539637 17 1 0.000157899 0.000374931 -0.001178285 18 1 0.000038592 -0.000454745 -0.001183863 19 6 0.001733056 0.002672520 0.001471688 20 6 0.001671832 -0.002683561 0.001507183 21 8 -0.000113375 0.001462479 -0.000567628 22 8 -0.000142510 -0.001514104 -0.000532905 23 8 0.001084716 0.000041636 0.000565307 ------------------------------------------------------------------- Cartesian Forces: Max 0.018830858 RMS 0.004982579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021744612 RMS 0.001911453 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03866 0.00312 0.00730 0.00813 0.00905 Eigenvalues --- 0.01374 0.01426 0.01799 0.01820 0.02176 Eigenvalues --- 0.02330 0.02364 0.02666 0.03070 0.03407 Eigenvalues --- 0.03584 0.03714 0.03910 0.04123 0.04300 Eigenvalues --- 0.04446 0.04796 0.04878 0.05250 0.05791 Eigenvalues --- 0.06386 0.06669 0.07015 0.07299 0.07879 Eigenvalues --- 0.08006 0.08450 0.08699 0.08886 0.10354 Eigenvalues --- 0.12098 0.12593 0.12685 0.14809 0.15267 Eigenvalues --- 0.15993 0.17388 0.17523 0.22375 0.22424 Eigenvalues --- 0.24952 0.25328 0.25535 0.26294 0.27022 Eigenvalues --- 0.27350 0.30894 0.30910 0.31026 0.31697 Eigenvalues --- 0.33590 0.33606 0.36533 0.40665 0.43404 Eigenvalues --- 0.53386 0.95323 0.97913 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.29908 0.28031 0.19963 0.18594 0.17347 R22 R5 D168 D174 R25 1 0.15949 0.14564 0.14021 -0.13969 0.13643 RFO step: Lambda0=7.593449852D-04 Lambda=-2.68481636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693489 RMS(Int)= 0.00011443 Iteration 2 RMS(Cart)= 0.00005975 RMS(Int)= 0.00006220 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80964 0.00438 0.00000 0.00755 0.00761 2.81724 R2 2.85100 0.01675 0.00000 0.02712 0.02718 2.87818 R3 2.12329 0.00256 0.00000 0.00483 0.00483 2.12812 R4 2.11724 -0.00038 0.00000 0.00317 0.00316 2.12040 R5 5.13820 0.00051 0.00000 0.01852 0.01849 5.15669 R6 5.04461 -0.00042 0.00000 -0.00840 -0.00839 5.03622 R7 2.63104 0.00620 0.00000 0.00305 0.00313 2.63416 R8 2.08431 -0.00048 0.00000 -0.00074 -0.00075 2.08356 R9 4.04093 -0.00095 0.00000 0.03858 0.03859 4.07952 R10 4.52021 -0.00102 0.00000 0.00376 0.00374 4.52395 R11 5.32179 -0.00008 0.00000 0.02274 0.02273 5.34452 R12 2.59269 0.02174 0.00000 0.04536 0.04540 2.63809 R13 2.07305 0.00358 0.00000 0.00656 0.00656 2.07961 R14 5.09899 0.00201 0.00000 0.01094 0.01086 5.10985 R15 2.63025 0.00620 0.00000 0.00361 0.00364 2.63389 R16 2.07319 0.00355 0.00000 0.00644 0.00644 2.07964 R17 5.10580 0.00201 0.00000 0.00594 0.00584 5.11164 R18 2.80885 0.00448 0.00000 0.00823 0.00825 2.81710 R19 2.08424 -0.00052 0.00000 -0.00079 -0.00079 2.08345 R20 4.05769 -0.00101 0.00000 0.02588 0.02587 4.08356 R21 4.53068 -0.00106 0.00000 -0.00444 -0.00446 4.52621 R22 5.33432 -0.00015 0.00000 0.01351 0.01348 5.34781 R23 2.11718 -0.00033 0.00000 0.00317 0.00318 2.12036 R24 2.12331 0.00257 0.00000 0.00481 0.00481 2.12812 R25 5.14489 0.00048 0.00000 0.01321 0.01317 5.15807 R26 5.04771 -0.00040 0.00000 -0.01146 -0.01146 5.03624 R27 4.80978 0.00035 0.00000 0.02698 0.02705 4.83683 R28 5.15155 0.00091 0.00000 0.00430 0.00432 5.15587 R29 4.82400 0.00029 0.00000 0.01626 0.01630 4.84030 R30 5.15484 0.00089 0.00000 -0.00052 -0.00050 5.15434 R31 2.65698 0.01140 0.00000 0.00473 0.00465 2.66163 R32 2.06474 0.00154 0.00000 0.00094 0.00104 2.06578 R33 2.81077 0.00132 0.00000 0.00355 0.00355 2.81432 R34 2.06401 0.00165 0.00000 0.00137 0.00147 2.06548 R35 2.80979 0.00133 0.00000 0.00424 0.00424 2.81403 R36 2.30813 -0.00153 0.00000 -0.00184 -0.00184 2.30629 R37 2.66118 0.00381 0.00000 0.00098 0.00098 2.66216 R38 2.30813 -0.00148 0.00000 -0.00183 -0.00183 2.30630 R39 2.66167 0.00384 0.00000 0.00064 0.00062 2.66230 A1 1.97687 0.00052 0.00000 0.00462 0.00464 1.98151 A2 1.86739 -0.00004 0.00000 0.00410 0.00406 1.87145 A3 1.92562 -0.00088 0.00000 -0.00313 -0.00313 1.92250 A4 1.89069 0.00091 0.00000 0.00948 0.00915 1.89984 A5 1.92299 -0.00012 0.00000 -0.00201 -0.00200 1.92099 A6 1.55359 -0.00054 0.00000 -0.00357 -0.00358 1.55002 A7 1.79503 -0.00052 0.00000 -0.00146 -0.00148 1.79354 A8 1.87644 -0.00040 0.00000 -0.01365 -0.01343 1.86301 A9 2.74788 -0.00031 0.00000 0.00827 0.00799 2.75587 A10 2.59246 -0.00043 0.00000 -0.01031 -0.01018 2.58228 A11 0.98016 -0.00010 0.00000 -0.00500 -0.00495 0.97522 A12 2.09052 0.00025 0.00000 0.00191 0.00176 2.09228 A13 2.02389 0.00066 0.00000 0.00427 0.00418 2.02807 A14 2.21093 -0.00040 0.00000 -0.00986 -0.00986 2.20107 A15 2.08957 -0.00078 0.00000 0.00411 0.00401 2.09358 A16 2.17254 -0.00001 0.00000 -0.01200 -0.01204 2.16050 A17 1.37869 -0.00105 0.00000 -0.01129 -0.01130 1.36739 A18 1.42969 0.00059 0.00000 -0.00459 -0.00452 1.42516 A19 1.49843 0.00077 0.00000 -0.00158 -0.00154 1.49689 A20 0.87747 0.00081 0.00000 -0.00080 -0.00083 0.87664 A21 2.06093 -0.00098 0.00000 0.00188 0.00190 2.06283 A22 2.10249 0.00051 0.00000 0.00278 0.00287 2.10536 A23 2.10845 0.00034 0.00000 -0.00595 -0.00609 2.10236 A24 1.57913 -0.00103 0.00000 -0.00559 -0.00559 1.57354 A25 2.08051 0.00073 0.00000 -0.00901 -0.00910 2.07141 A26 2.06136 -0.00098 0.00000 0.00164 0.00164 2.06300 A27 2.10820 0.00035 0.00000 -0.00581 -0.00592 2.10228 A28 1.57506 -0.00100 0.00000 -0.00239 -0.00240 1.57266 A29 2.10236 0.00051 0.00000 0.00287 0.00294 2.10529 A30 2.08166 0.00073 0.00000 -0.00989 -0.00995 2.07171 A31 2.09166 0.00020 0.00000 0.00117 0.00108 2.09275 A32 2.09025 -0.00075 0.00000 0.00346 0.00340 2.09365 A33 2.16773 0.00005 0.00000 -0.00825 -0.00829 2.15944 A34 1.37622 -0.00101 0.00000 -0.00932 -0.00934 1.36689 A35 2.02503 0.00067 0.00000 0.00322 0.00316 2.02819 A36 2.20620 -0.00039 0.00000 -0.00643 -0.00643 2.19977 A37 1.43006 0.00056 0.00000 -0.00478 -0.00472 1.42534 A38 1.49878 0.00078 0.00000 -0.00177 -0.00173 1.49705 A39 0.87510 0.00084 0.00000 0.00096 0.00094 0.87604 A40 1.97690 0.00055 0.00000 0.00440 0.00440 1.98130 A41 1.92317 -0.00012 0.00000 -0.00226 -0.00224 1.92093 A42 1.89227 0.00083 0.00000 0.00839 0.00811 1.90038 A43 1.55026 -0.00049 0.00000 -0.00067 -0.00068 1.54959 A44 1.79158 -0.00044 0.00000 0.00168 0.00165 1.79324 A45 1.92538 -0.00090 0.00000 -0.00318 -0.00316 1.92222 A46 1.86681 0.00001 0.00000 0.00541 0.00538 1.87219 A47 1.87542 -0.00038 0.00000 -0.01331 -0.01314 1.86228 A48 0.97923 -0.00011 0.00000 -0.00522 -0.00517 0.97406 A49 2.75114 -0.00027 0.00000 0.00627 0.00595 2.75709 A50 2.59402 -0.00043 0.00000 -0.01237 -0.01228 2.58174 A51 0.95557 0.00183 0.00000 -0.00039 -0.00040 0.95517 A52 0.86210 0.00089 0.00000 -0.00152 -0.00154 0.86056 A53 1.59040 0.00052 0.00000 0.00166 0.00168 1.59208 A54 2.32493 0.00085 0.00000 -0.00638 -0.00639 2.31855 A55 0.88528 0.00048 0.00000 -0.00137 -0.00139 0.88389 A56 1.87435 0.00157 0.00000 0.00364 0.00365 1.87800 A57 0.84846 0.00071 0.00000 -0.00172 -0.00173 0.84673 A58 1.35059 0.00158 0.00000 -0.00106 -0.00108 1.34951 A59 1.56507 0.00101 0.00000 0.00364 0.00365 1.56873 A60 2.09595 0.00070 0.00000 -0.01654 -0.01652 2.07943 A61 1.43069 -0.00120 0.00000 -0.00702 -0.00701 1.42368 A62 0.98355 0.00055 0.00000 -0.00216 -0.00220 0.98136 A63 2.31734 0.00136 0.00000 0.00113 0.00113 2.31848 A64 1.30222 -0.00023 0.00000 -0.01501 -0.01497 1.28724 A65 1.57181 0.00014 0.00000 -0.00304 -0.00303 1.56878 A66 1.73229 0.00043 0.00000 0.00154 0.00157 1.73385 A67 0.92714 -0.00049 0.00000 -0.01115 -0.01110 0.91603 A68 2.55342 0.00071 0.00000 -0.00481 -0.00485 2.54856 A69 2.19687 -0.00044 0.00000 0.00574 0.00568 2.20255 A70 1.86793 -0.00068 0.00000 -0.00071 -0.00071 1.86721 A71 2.09826 0.00065 0.00000 0.00553 0.00536 2.10362 A72 0.95425 0.00183 0.00000 0.00067 0.00066 0.95491 A73 0.84665 0.00071 0.00000 -0.00042 -0.00043 0.84622 A74 1.34861 0.00160 0.00000 0.00065 0.00064 1.34925 A75 1.56392 0.00102 0.00000 0.00435 0.00434 1.56826 A76 2.09301 0.00069 0.00000 -0.01446 -0.01444 2.07857 A77 1.43035 -0.00119 0.00000 -0.00663 -0.00663 1.42372 A78 0.88367 0.00052 0.00000 0.00014 0.00012 0.88379 A79 1.87244 0.00159 0.00000 0.00483 0.00481 1.87726 A80 0.86042 0.00091 0.00000 -0.00028 -0.00029 0.86013 A81 1.58893 0.00052 0.00000 0.00258 0.00257 1.59151 A82 2.32351 0.00086 0.00000 -0.00511 -0.00511 2.31840 A83 0.98144 0.00058 0.00000 -0.00029 -0.00031 0.98113 A84 2.31405 0.00138 0.00000 0.00333 0.00332 2.31737 A85 1.30092 -0.00026 0.00000 -0.01408 -0.01404 1.28687 A86 1.57202 0.00014 0.00000 -0.00305 -0.00304 1.56899 A87 1.73187 0.00042 0.00000 0.00151 0.00152 1.73339 A88 0.92597 -0.00048 0.00000 -0.01052 -0.01046 0.91551 A89 2.55154 0.00074 0.00000 -0.00298 -0.00301 2.54853 A90 2.19796 -0.00040 0.00000 0.00485 0.00481 2.20277 A91 1.86843 -0.00068 0.00000 -0.00106 -0.00105 1.86738 A92 2.09916 0.00061 0.00000 0.00492 0.00478 2.10395 A93 1.84457 -0.00028 0.00000 -0.00067 -0.00067 1.84390 A94 2.06873 0.00057 0.00000 0.00025 0.00025 2.06898 A95 2.35053 -0.00024 0.00000 0.00131 0.00128 2.35181 A96 1.90248 -0.00006 0.00000 0.00057 0.00059 1.90307 A97 2.03018 0.00030 0.00000 -0.00187 -0.00188 2.02830 A98 1.84273 -0.00028 0.00000 0.00109 0.00109 1.84382 A99 2.06910 0.00057 0.00000 -0.00021 -0.00023 2.06887 A100 2.35111 -0.00024 0.00000 0.00083 0.00080 2.35191 A101 1.90247 -0.00008 0.00000 0.00058 0.00058 1.90305 A102 2.02960 0.00032 0.00000 -0.00139 -0.00139 2.02821 A103 1.88345 0.00149 0.00000 0.00060 0.00057 1.88402 D1 -0.58057 -0.00070 0.00000 0.01486 0.01489 -0.56567 D2 2.97892 -0.00085 0.00000 -0.01186 -0.01185 2.96707 D3 1.14269 -0.00226 0.00000 -0.00648 -0.00643 1.13625 D4 1.50156 0.00071 0.00000 0.03207 0.03182 1.53337 D5 -1.22214 0.00057 0.00000 0.00535 0.00507 -1.21706 D6 -3.05837 -0.00084 0.00000 0.01073 0.01049 -3.04788 D7 -2.74544 -0.00024 0.00000 0.01650 0.01651 -2.72893 D8 0.81405 -0.00039 0.00000 -0.01022 -0.01023 0.80382 D9 -1.02218 -0.00180 0.00000 -0.00484 -0.00482 -1.02700 D10 0.00215 0.00000 0.00000 -0.00113 -0.00112 0.00103 D11 -2.16401 0.00086 0.00000 0.00155 0.00153 -2.16247 D12 2.07119 0.00091 0.00000 0.01396 0.01392 2.08511 D13 -0.81688 0.00095 0.00000 -0.00534 -0.00531 -0.82220 D14 -1.14759 0.00061 0.00000 -0.00361 -0.00357 -1.15117 D15 -2.06654 -0.00089 0.00000 -0.01542 -0.01533 -2.08188 D16 2.05049 -0.00002 0.00000 -0.01274 -0.01268 2.03780 D17 0.00250 0.00002 0.00000 -0.00033 -0.00030 0.00220 D18 -2.88557 0.00007 0.00000 -0.01963 -0.01953 -2.90510 D19 3.06690 -0.00027 0.00000 -0.01790 -0.01779 3.04911 D20 2.16846 -0.00088 0.00000 -0.00338 -0.00335 2.16510 D21 0.00230 -0.00001 0.00000 -0.00071 -0.00070 0.00160 D22 -2.04569 0.00003 0.00000 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-0.00109 0.00000 -0.00425 -0.00426 -0.00889 D205 3.13888 -0.00130 0.00000 -0.01067 -0.01068 3.12820 Item Value Threshold Converged? Maximum Force 0.021745 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.042900 0.001800 NO RMS Displacement 0.006947 0.001200 NO Predicted change in Energy=-9.965591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404029 0.761183 -0.503318 2 6 0 -1.297493 1.356297 0.299158 3 6 0 -0.832672 0.697939 1.436511 4 6 0 -0.833125 -0.698078 1.436901 5 6 0 -1.298468 -1.356911 0.300214 6 6 0 -2.404136 -0.761885 -0.503383 7 1 0 -1.150167 2.443893 0.193800 8 1 0 -3.372173 1.125136 -0.057832 9 1 0 -2.367988 1.146185 -1.556651 10 1 0 -0.331575 -1.255759 2.242216 11 1 0 -1.150821 -2.444421 0.195029 12 1 0 -2.366466 -1.146732 -1.556691 13 1 0 -3.373130 -1.126310 -0.060142 14 1 0 -0.330813 1.255818 2.241475 15 6 0 0.272607 0.704316 -1.031288 16 6 0 0.273201 -0.704160 -1.031468 17 1 0 -0.153516 1.349817 -1.803788 18 1 0 -0.153182 -1.349926 -1.803378 19 6 0 1.467234 1.139731 -0.255904 20 6 0 1.467724 -1.138962 -0.255872 21 8 0 1.950093 -2.218708 0.045692 22 8 0 1.949075 2.219762 0.045467 23 8 0 2.158431 0.000584 0.201459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490821 0.000000 3 C 2.497217 1.393939 0.000000 4 C 2.891648 2.393858 1.396017 0.000000 5 C 2.520764 2.713209 2.393855 1.393795 0.000000 6 C 1.523068 2.520997 2.892018 2.497368 1.490746 7 H 2.211256 1.102574 2.166446 3.393788 3.805185 8 H 1.126154 2.117823 2.977352 3.464838 3.254076 9 H 1.122068 2.152704 3.393690 3.836465 3.295043 10 H 3.987615 3.395778 2.171910 1.100496 2.171747 11 H 3.511996 3.804972 3.393659 2.166308 1.102516 12 H 2.179712 3.294242 3.835960 3.393231 2.152415 13 H 2.167531 3.255872 3.467243 2.979286 2.118314 14 H 3.475165 2.171903 1.100481 2.171950 3.395763 15 C 2.728803 2.158792 2.704018 3.046525 2.913732 16 C 3.097375 2.912581 3.046269 2.704966 2.160927 17 H 2.665055 2.393973 3.374275 3.893303 3.614432 18 H 3.348619 3.612997 3.892599 3.374409 2.395168 19 C 3.897587 2.828199 2.889466 3.396290 3.767174 20 C 4.319982 3.765740 3.395612 2.890288 2.829939 21 O 5.304671 4.836498 4.264385 3.463247 3.370552 22 O 4.623649 3.368996 3.462523 4.265034 4.837771 23 O 4.678809 3.713612 3.310340 3.311171 3.715198 6 7 8 9 10 6 C 0.000000 7 H 3.512195 0.000000 8 H 2.167132 2.596103 0.000000 9 H 2.179773 2.496240 1.804241 0.000000 10 H 3.475303 4.307380 4.494899 4.934339 0.000000 11 H 2.211222 4.888314 4.211898 4.176401 2.505006 12 H 1.122044 4.175666 2.901622 2.292917 4.310958 13 H 1.126151 4.213359 2.251448 2.900703 3.816892 14 H 3.987986 2.505162 3.814939 4.311364 2.511577 15 C 3.097318 2.559542 3.795936 2.728369 3.862998 16 C 2.729530 3.665719 4.193214 3.267334 3.374465 17 H 3.348974 2.486096 3.668596 2.237505 4.815691 18 H 2.665065 4.401790 4.419815 3.346163 4.050619 19 C 4.320289 2.958693 4.843481 4.049805 3.900600 20 C 3.898044 4.460090 5.346958 4.650442 3.080837 21 O 4.624188 5.601196 6.286376 5.704018 3.310286 22 O 5.304894 3.110874 5.433650 4.728254 4.701735 23 O 4.679228 4.112984 5.649728 4.989170 3.455896 11 12 13 14 15 11 H 0.000000 12 H 2.496059 0.000000 13 H 2.596379 1.803731 0.000000 14 H 4.307217 4.933780 4.497517 0.000000 15 C 3.666680 3.266057 4.193532 3.373314 0.000000 16 C 2.561375 2.727557 3.797026 3.862447 1.408476 17 H 4.402968 3.345289 4.420115 4.050237 1.093165 18 H 2.487335 2.236240 3.668370 4.814799 2.235470 19 C 4.461356 4.649432 5.348120 3.079505 1.489276 20 C 2.960459 4.048852 4.844826 3.899545 2.329645 21 O 3.112702 4.727519 5.435184 4.700673 3.538066 22 O 5.602350 5.702989 6.287544 3.309008 2.503302 23 O 4.114516 4.988197 5.651238 3.454507 2.360346 16 17 18 19 20 16 C 0.000000 17 H 2.235484 0.000000 18 H 1.093005 2.699743 0.000000 19 C 2.329624 2.250981 3.349450 0.000000 20 C 1.489123 3.349401 2.250914 2.278693 0.000000 21 O 2.503217 4.536531 2.932167 3.406350 1.220439 22 O 3.538031 2.932139 4.536560 1.220435 3.406395 23 O 2.360268 3.344629 3.344667 1.408754 1.408827 21 22 23 21 O 0.000000 22 O 4.438470 0.000000 23 O 2.234486 2.234482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.402718 -0.762209 -0.513811 2 6 0 1.300467 -1.356726 0.294978 3 6 0 0.842342 -0.697993 1.434829 4 6 0 0.843394 0.698023 1.434998 5 6 0 1.302608 1.356482 0.295605 6 6 0 2.403476 0.760859 -0.514115 7 1 0 1.152085 -2.444275 0.190622 8 1 0 3.373202 -1.126509 -0.073730 9 1 0 2.360580 -1.147358 -1.566864 10 1 0 0.346627 1.256043 2.243038 11 1 0 1.154835 2.444039 0.191083 12 1 0 2.360037 1.145560 -1.567254 13 1 0 3.375107 1.124936 -0.076398 14 1 0 0.344788 -1.255534 2.242695 15 6 0 -0.276825 -0.704277 -1.026703 16 6 0 -0.276817 0.704199 -1.027100 17 1 0 0.144664 -1.350080 -1.801491 18 1 0 0.145486 1.349663 -1.801500 19 6 0 -1.467251 -1.139061 -0.244533 20 6 0 -1.466766 1.139632 -0.244855 21 8 0 -1.946967 2.219630 0.059253 22 8 0 -1.947847 -2.218839 0.059716 23 8 0 -2.155373 0.000452 0.216538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586652 0.8587415 0.6512949 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7013804734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514908844237E-01 A.U. after 14 cycles Convg = 0.4215D-08 -V/T = 0.9989 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 0.000188099 -0.000157357 0.000704569 2 6 0.000312101 -0.000014012 -0.000294345 3 6 -0.000100053 0.000690588 -0.000156468 4 6 -0.000076422 -0.000673984 -0.000107518 5 6 0.000345015 0.000013944 -0.000355319 6 6 0.000261891 0.000152925 0.000621241 7 1 0.000099730 -0.000131931 0.000008103 8 1 -0.000206028 0.000329484 -0.000497198 9 1 -0.000107472 -0.000008392 0.000052436 10 1 0.000052652 0.000064451 0.000158370 11 1 0.000096885 0.000103531 0.000002539 12 1 -0.000099339 0.000003136 -0.000002978 13 1 -0.000168107 -0.000288506 -0.000428424 14 1 0.000048979 -0.000061431 0.000160264 15 6 -0.000586463 0.000913054 0.000176481 16 6 -0.000664744 -0.000874353 0.000286755 17 1 0.000280397 -0.000182049 -0.000143865 18 1 0.000252017 0.000129383 -0.000183878 19 6 -0.000250568 -0.000011173 0.000102558 20 6 -0.000233785 0.000000927 0.000092699 21 8 0.000225517 -0.000349724 -0.000044684 22 8 0.000226306 0.000354239 -0.000049539 23 8 0.000103392 -0.000002750 -0.000101797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913054 RMS 0.000307682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000571800 RMS 0.000068133 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03207 0.00307 0.00677 0.00777 0.01008 Eigenvalues --- 0.01316 0.01383 0.01719 0.01807 0.01817 Eigenvalues --- 0.02327 0.02378 0.02547 0.03087 0.03377 Eigenvalues --- 0.03565 0.03693 0.03906 0.04099 0.04292 Eigenvalues --- 0.04451 0.04808 0.04856 0.05212 0.05770 Eigenvalues --- 0.06411 0.06666 0.07052 0.07311 0.07882 Eigenvalues --- 0.08024 0.08518 0.08946 0.09016 0.10525 Eigenvalues --- 0.12075 0.12632 0.12704 0.14707 0.15314 Eigenvalues --- 0.15933 0.17387 0.17609 0.22398 0.22469 Eigenvalues --- 0.25023 0.25418 0.25618 0.26333 0.27149 Eigenvalues --- 0.27444 0.30896 0.30911 0.31147 0.31753 Eigenvalues --- 0.33590 0.33608 0.36705 0.40679 0.43693 Eigenvalues --- 0.55260 0.95323 0.98425 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.31205 0.30330 0.22287 0.21618 0.17950 R22 R10 R21 D168 R14 1 0.17046 0.13133 0.12902 0.12412 0.12268 RFO step: Lambda0=5.529025301D-06 Lambda=-3.63855868D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185692 RMS(Int)= 0.00002323 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81724 0.00004 0.00000 -0.00066 -0.00065 2.81659 R2 2.87818 0.00035 0.00000 -0.00113 -0.00111 2.87707 R3 2.12812 0.00009 0.00000 -0.00017 -0.00017 2.12796 R4 2.12040 -0.00004 0.00000 0.00089 0.00089 2.12129 R5 5.15669 -0.00004 0.00000 0.00049 0.00049 5.15718 R6 5.03622 0.00003 0.00000 0.00384 0.00383 5.04006 R7 2.63416 -0.00002 0.00000 -0.00112 -0.00111 2.63305 R8 2.08356 -0.00004 0.00000 -0.00038 -0.00038 2.08319 R9 4.07952 -0.00011 0.00000 0.00704 0.00704 4.08656 R10 4.52395 -0.00003 0.00000 0.00976 0.00976 4.53371 R11 5.34452 -0.00004 0.00000 0.00473 0.00473 5.34926 R12 2.63809 0.00057 0.00000 0.00093 0.00093 2.63901 R13 2.07961 0.00011 0.00000 0.00021 0.00021 2.07982 R14 5.10985 -0.00005 0.00000 0.00462 0.00460 5.11446 R15 2.63389 0.00001 0.00000 -0.00075 -0.00075 2.63314 R16 2.07964 0.00011 0.00000 0.00019 0.00019 2.07983 R17 5.11164 -0.00004 0.00000 0.00110 0.00109 5.11273 R18 2.81710 0.00004 0.00000 -0.00043 -0.00043 2.81667 R19 2.08345 -0.00001 0.00000 -0.00030 -0.00030 2.08316 R20 4.08356 -0.00013 0.00000 -0.00170 -0.00170 4.08185 R21 4.52621 -0.00003 0.00000 0.00448 0.00448 4.53069 R22 5.34781 -0.00005 0.00000 -0.00151 -0.00151 5.34630 R23 2.12036 -0.00001 0.00000 0.00095 0.00095 2.12130 R24 2.12812 0.00007 0.00000 -0.00026 -0.00026 2.12785 R25 5.15807 -0.00006 0.00000 -0.00302 -0.00303 5.15504 R26 5.03624 0.00003 0.00000 0.00241 0.00241 5.03866 R27 4.83683 -0.00012 0.00000 0.00369 0.00371 4.84054 R28 5.15587 0.00000 0.00000 -0.00905 -0.00905 5.14682 R29 4.84030 -0.00012 0.00000 -0.00395 -0.00395 4.83635 R30 5.15434 -0.00001 0.00000 -0.01144 -0.01143 5.14290 R31 2.66163 0.00048 0.00000 0.00068 0.00067 2.66230 R32 2.06578 -0.00008 0.00000 -0.00051 -0.00050 2.06528 R33 2.81432 0.00002 0.00000 -0.00054 -0.00054 2.81379 R34 2.06548 -0.00003 0.00000 -0.00024 -0.00024 2.06524 R35 2.81403 0.00003 0.00000 0.00000 0.00000 2.81403 R36 2.30629 0.00039 0.00000 0.00054 0.00054 2.30683 R37 2.66216 0.00027 0.00000 0.00036 0.00036 2.66252 R38 2.30630 0.00039 0.00000 0.00053 0.00053 2.30683 R39 2.66230 0.00026 0.00000 0.00003 0.00003 2.66232 A1 1.98151 0.00001 0.00000 0.00063 0.00063 1.98214 A2 1.87145 0.00004 0.00000 0.00444 0.00445 1.87590 A3 1.92250 0.00000 0.00000 -0.00131 -0.00131 1.92119 A4 1.89984 0.00001 0.00000 0.00454 0.00444 1.90429 A5 1.92099 -0.00001 0.00000 -0.00228 -0.00228 1.91872 A6 1.55002 0.00000 0.00000 -0.00075 -0.00075 1.54926 A7 1.79354 -0.00002 0.00000 -0.00135 -0.00135 1.79219 A8 1.86301 -0.00005 0.00000 -0.00621 -0.00614 1.85686 A9 2.75587 0.00001 0.00000 0.00363 0.00354 2.75941 A10 2.58228 0.00000 0.00000 -0.00496 -0.00496 2.57732 A11 0.97522 0.00003 0.00000 -0.00438 -0.00437 0.97084 A12 2.09228 -0.00002 0.00000 -0.00011 -0.00010 2.09217 A13 2.02807 0.00002 0.00000 0.00118 0.00117 2.02924 A14 2.20107 0.00002 0.00000 -0.00287 -0.00287 2.19820 A15 2.09358 -0.00002 0.00000 0.00050 0.00049 2.09407 A16 2.16050 0.00001 0.00000 -0.00152 -0.00153 2.15897 A17 1.36739 0.00003 0.00000 0.00016 0.00015 1.36754 A18 1.42516 0.00002 0.00000 -0.00038 -0.00037 1.42479 A19 1.49689 -0.00002 0.00000 -0.00111 -0.00110 1.49579 A20 0.87664 0.00000 0.00000 -0.00140 -0.00140 0.87524 A21 2.06283 -0.00002 0.00000 0.00034 0.00035 2.06318 A22 2.10536 0.00004 0.00000 0.00122 0.00121 2.10657 A23 2.10236 -0.00003 0.00000 -0.00166 -0.00166 2.10070 A24 1.57354 -0.00001 0.00000 -0.00111 -0.00111 1.57243 A25 2.07141 0.00004 0.00000 0.00042 0.00042 2.07183 A26 2.06300 -0.00002 0.00000 0.00023 0.00023 2.06324 A27 2.10228 -0.00002 0.00000 -0.00158 -0.00158 2.10070 A28 1.57266 -0.00001 0.00000 0.00106 0.00106 1.57372 A29 2.10529 0.00004 0.00000 0.00121 0.00121 2.10651 A30 2.07171 0.00004 0.00000 -0.00020 -0.00020 2.07151 A31 2.09275 -0.00004 0.00000 -0.00061 -0.00060 2.09214 A32 2.09365 -0.00001 0.00000 0.00007 0.00007 2.09372 A33 2.15944 0.00003 0.00000 0.00096 0.00096 2.16040 A34 1.36689 0.00003 0.00000 0.00145 0.00145 1.36834 A35 2.02819 0.00003 0.00000 0.00069 0.00068 2.02887 A36 2.19977 0.00002 0.00000 -0.00042 -0.00042 2.19935 A37 1.42534 0.00001 0.00000 -0.00065 -0.00064 1.42469 A38 1.49705 -0.00002 0.00000 -0.00142 -0.00141 1.49563 A39 0.87604 0.00001 0.00000 -0.00022 -0.00022 0.87581 A40 1.98130 0.00003 0.00000 0.00051 0.00051 1.98181 A41 1.92093 -0.00001 0.00000 -0.00235 -0.00234 1.91859 A42 1.90038 0.00000 0.00000 0.00430 0.00423 1.90461 A43 1.54959 0.00002 0.00000 0.00109 0.00109 1.55067 A44 1.79324 0.00000 0.00000 0.00058 0.00058 1.79382 A45 1.92222 -0.00001 0.00000 -0.00128 -0.00129 1.92093 A46 1.87219 0.00003 0.00000 0.00481 0.00482 1.87701 A47 1.86228 -0.00005 0.00000 -0.00616 -0.00613 1.85615 A48 0.97406 0.00002 0.00000 -0.00416 -0.00416 0.96991 A49 2.75709 0.00000 0.00000 0.00169 0.00158 2.75867 A50 2.58174 -0.00001 0.00000 -0.00655 -0.00657 2.57517 A51 0.95517 0.00001 0.00000 -0.00088 -0.00087 0.95430 A52 0.86056 0.00002 0.00000 -0.00021 -0.00021 0.86035 A53 1.59208 -0.00001 0.00000 -0.00050 -0.00049 1.59158 A54 2.31855 0.00003 0.00000 -0.00054 -0.00054 2.31800 A55 0.88389 0.00000 0.00000 0.00065 0.00065 0.88454 A56 1.87800 0.00001 0.00000 -0.00054 -0.00053 1.87747 A57 0.84673 0.00000 0.00000 -0.00093 -0.00093 0.84580 A58 1.34951 0.00000 0.00000 -0.00024 -0.00024 1.34927 A59 1.56873 0.00001 0.00000 -0.00022 -0.00021 1.56851 A60 2.07943 0.00005 0.00000 0.00127 0.00127 2.08070 A61 1.42368 0.00002 0.00000 0.00019 0.00019 1.42386 A62 0.98136 0.00002 0.00000 0.00069 0.00069 0.98204 A63 2.31848 0.00001 0.00000 -0.00089 -0.00089 2.31759 A64 1.28724 0.00006 0.00000 0.00228 0.00227 1.28952 A65 1.56878 0.00000 0.00000 -0.00034 -0.00035 1.56844 A66 1.73385 -0.00002 0.00000 -0.00074 -0.00073 1.73312 A67 0.91603 0.00004 0.00000 0.00121 0.00121 0.91724 A68 2.54856 0.00002 0.00000 0.00034 0.00033 2.54889 A69 2.20255 -0.00005 0.00000 -0.00085 -0.00085 2.20171 A70 1.86721 0.00001 0.00000 0.00020 0.00020 1.86742 A71 2.10362 -0.00001 0.00000 0.00004 0.00004 2.10366 A72 0.95491 0.00001 0.00000 -0.00020 -0.00020 0.95471 A73 0.84622 0.00001 0.00000 0.00001 0.00001 0.84623 A74 1.34925 0.00001 0.00000 0.00083 0.00083 1.35008 A75 1.56826 0.00001 0.00000 0.00027 0.00027 1.56853 A76 2.07857 0.00006 0.00000 0.00292 0.00292 2.08149 A77 1.42372 0.00002 0.00000 0.00045 0.00045 1.42418 A78 0.88379 0.00001 0.00000 0.00153 0.00153 0.88532 A79 1.87726 0.00001 0.00000 0.00031 0.00031 1.87756 A80 0.86013 0.00003 0.00000 0.00068 0.00068 0.86081 A81 1.59151 -0.00001 0.00000 0.00015 0.00016 1.59166 A82 2.31840 0.00003 0.00000 0.00030 0.00030 2.31870 A83 0.98113 0.00003 0.00000 0.00189 0.00189 0.98302 A84 2.31737 0.00002 0.00000 0.00071 0.00071 2.31808 A85 1.28687 0.00005 0.00000 0.00307 0.00307 1.28995 A86 1.56899 0.00000 0.00000 -0.00036 -0.00037 1.56862 A87 1.73339 -0.00002 0.00000 -0.00065 -0.00066 1.73273 A88 0.91551 0.00004 0.00000 0.00191 0.00191 0.91742 A89 2.54853 0.00003 0.00000 0.00150 0.00150 2.55003 A90 2.20277 -0.00004 0.00000 -0.00140 -0.00140 2.20137 A91 1.86738 0.00001 0.00000 -0.00009 -0.00009 1.86729 A92 2.10395 -0.00001 0.00000 -0.00041 -0.00042 2.10353 A93 1.84390 0.00004 0.00000 0.00117 0.00117 1.84507 A94 2.06898 -0.00003 0.00000 -0.00088 -0.00088 2.06810 A95 2.35181 0.00001 0.00000 0.00021 0.00022 2.35202 A96 1.90307 -0.00006 0.00000 -0.00024 -0.00024 1.90282 A97 2.02830 0.00004 0.00000 0.00002 0.00002 2.02832 A98 1.84382 0.00005 0.00000 0.00224 0.00224 1.84607 A99 2.06887 -0.00003 0.00000 -0.00115 -0.00115 2.06772 A100 2.35191 0.00001 0.00000 -0.00011 -0.00011 2.35180 A101 1.90305 -0.00006 0.00000 -0.00021 -0.00021 1.90284 A102 2.02821 0.00004 0.00000 0.00031 0.00031 2.02852 A103 1.88402 0.00009 0.00000 0.00032 0.00032 1.88434 D1 -0.56567 -0.00006 0.00000 0.00187 0.00187 -0.56380 D2 2.96707 -0.00002 0.00000 -0.00249 -0.00248 2.96459 D3 1.13625 -0.00003 0.00000 0.00006 0.00007 1.13632 D4 1.53337 0.00000 0.00000 0.01098 0.01091 1.54428 D5 -1.21706 0.00004 0.00000 0.00663 0.00655 -1.21051 D6 -3.04788 0.00003 0.00000 0.00918 0.00910 -3.03878 D7 -2.72893 -0.00005 0.00000 0.00541 0.00541 -2.72352 D8 0.80382 -0.00001 0.00000 0.00106 0.00106 0.80488 D9 -1.02700 -0.00002 0.00000 0.00361 0.00360 -1.02340 D10 0.00103 0.00000 0.00000 -0.00097 -0.00097 0.00006 D11 -2.16247 0.00000 0.00000 0.00215 0.00215 -2.16033 D12 2.08511 0.00007 0.00000 0.00842 0.00842 2.09353 D13 -0.82220 0.00003 0.00000 -0.00175 -0.00175 -0.82394 D14 -1.15117 0.00002 0.00000 -0.00220 -0.00220 -1.15337 D15 -2.08188 -0.00007 0.00000 -0.01012 -0.01010 -2.09198 D16 2.03780 -0.00007 0.00000 -0.00700 -0.00698 2.03082 D17 0.00220 -0.00001 0.00000 -0.00074 -0.00071 0.00149 D18 -2.90510 -0.00004 0.00000 -0.01090 -0.01088 -2.91598 D19 3.04911 -0.00005 0.00000 -0.01135 -0.01133 3.03778 D20 2.16510 0.00000 0.00000 -0.00398 -0.00398 2.16113 D21 0.00160 0.00000 0.00000 -0.00086 -0.00086 0.00074 D22 -2.03401 0.00006 0.00000 0.00540 0.00541 -2.02859 D23 1.34188 0.00003 0.00000 -0.00476 -0.00476 1.33712 D24 1.01290 0.00002 0.00000 -0.00522 -0.00521 1.00769 D25 0.82323 -0.00003 0.00000 0.00105 0.00105 0.82428 D26 -1.34027 -0.00003 0.00000 0.00417 0.00416 -1.33611 D27 2.90731 0.00003 0.00000 0.01043 0.01043 2.91774 D28 0.00001 0.00000 0.00000 0.00027 0.00027 0.00027 D29 -0.32897 -0.00001 0.00000 -0.00019 -0.00019 -0.32915 D30 1.15248 -0.00003 0.00000 0.00116 0.00116 1.15363 D31 -1.01103 -0.00003 0.00000 0.00428 0.00427 -1.00676 D32 -3.04663 0.00003 0.00000 0.01054 0.01054 -3.03609 D33 0.32925 0.00000 0.00000 0.00038 0.00038 0.32963 D34 0.00028 -0.00001 0.00000 -0.00008 -0.00008 0.00020 D35 -1.55322 -0.00002 0.00000 -0.00057 -0.00057 -1.55379 D36 -2.64389 -0.00001 0.00000 0.00009 0.00010 -2.64379 D37 -0.00001 0.00000 0.00000 -0.00052 -0.00052 -0.00053 D38 -2.00227 -0.00002 0.00000 -0.00005 -0.00006 -2.00233 D39 0.95816 0.00009 0.00000 0.02784 0.02788 0.98604 D40 -0.13251 0.00010 0.00000 0.02850 0.02855 -0.10396 D41 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0.00000 0.00036 0.00036 0.51666 D151 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00003 D152 0.90742 0.00001 0.00000 0.00147 0.00147 0.90889 D153 1.77686 0.00006 0.00000 0.00399 0.00399 1.78085 D154 -1.85457 -0.00003 0.00000 -0.00001 -0.00001 -1.85458 D155 -1.34587 0.00000 0.00000 -0.00014 -0.00014 -1.34600 D156 -0.89930 0.00000 0.00000 -0.00064 -0.00064 -0.89993 D157 -0.39117 0.00001 0.00000 -0.00034 -0.00033 -0.39150 D158 -0.90727 0.00000 0.00000 -0.00092 -0.00092 -0.90819 D159 -0.00005 0.00001 0.00000 0.00078 0.00078 0.00072 D160 0.86939 0.00006 0.00000 0.00329 0.00330 0.87269 D161 -2.76204 -0.00003 0.00000 -0.00070 -0.00070 -2.76274 D162 -2.21647 -0.00006 0.00000 -0.00144 -0.00145 -2.21791 D163 -1.76990 -0.00005 0.00000 -0.00195 -0.00195 -1.77185 D164 -1.26177 -0.00005 0.00000 -0.00164 -0.00164 -1.26341 D165 -1.77788 -0.00006 0.00000 -0.00223 -0.00223 -1.78011 D166 -0.87065 -0.00005 0.00000 -0.00053 -0.00053 -0.87119 D167 -0.00121 0.00000 0.00000 0.00199 0.00199 0.00078 D168 2.65055 -0.00009 0.00000 -0.00201 -0.00201 2.64854 D169 1.41654 0.00002 0.00000 -0.00027 -0.00027 1.41627 D170 1.86311 0.00003 0.00000 -0.00077 -0.00077 1.86234 D171 2.37124 0.00003 0.00000 -0.00047 -0.00046 2.37077 D172 1.85513 0.00003 0.00000 -0.00105 -0.00105 1.85408 D173 2.76236 0.00004 0.00000 0.00065 0.00065 2.76300 D174 -2.65139 0.00008 0.00000 0.00316 0.00317 -2.64822 D175 0.00037 0.00000 0.00000 -0.00083 -0.00083 -0.00046 D176 -1.26319 -0.00004 0.00000 -0.00362 -0.00361 -1.26680 D177 1.88391 0.00000 0.00000 -0.00112 -0.00111 1.88280 D178 -1.62962 -0.00004 0.00000 -0.00295 -0.00296 -1.63258 D179 1.51748 0.00000 0.00000 -0.00046 -0.00046 1.51702 D180 -0.79219 -0.00004 0.00000 -0.00381 -0.00381 -0.79599 D181 2.35491 0.00000 0.00000 -0.00131 -0.00131 2.35360 D182 -0.72362 -0.00003 0.00000 -0.00357 -0.00356 -0.72719 D183 2.42347 0.00002 0.00000 -0.00107 -0.00106 2.42241 D184 3.13023 -0.00006 0.00000 -0.00275 -0.00275 3.12748 D185 -0.00585 -0.00002 0.00000 -0.00025 -0.00026 -0.00611 D186 0.44656 0.00004 0.00000 -0.00135 -0.00135 0.44521 D187 -2.68953 0.00008 0.00000 0.00115 0.00115 -2.68838 D188 1.62968 0.00004 0.00000 0.00414 0.00414 1.63382 D189 -1.51760 0.00001 0.00000 0.00122 0.00122 -1.51638 D190 1.26350 0.00004 0.00000 0.00426 0.00426 1.26776 D191 -1.88377 0.00000 0.00000 0.00134 0.00134 -1.88244 D192 0.79280 0.00003 0.00000 0.00399 0.00399 0.79679 D193 -2.35447 -0.00001 0.00000 0.00107 0.00107 -2.35340 D194 0.72411 0.00001 0.00000 0.00339 0.00339 0.72751 D195 -2.42316 -0.00002 0.00000 0.00048 0.00047 -2.42269 D196 -3.13068 0.00006 0.00000 0.00458 0.00458 -3.12611 D197 0.00523 0.00002 0.00000 0.00166 0.00166 0.00689 D198 -0.44557 -0.00003 0.00000 0.00052 0.00051 -0.44506 D199 2.69034 -0.00007 0.00000 -0.00240 -0.00241 2.68794 D200 0.92815 -0.00002 0.00000 0.00237 0.00237 0.93052 D201 0.00912 0.00003 0.00000 0.00130 0.00130 0.01042 D202 -3.12811 0.00006 0.00000 0.00327 0.00328 -3.12483 D203 -0.92840 0.00003 0.00000 -0.00154 -0.00154 -0.92993 D204 -0.00889 -0.00003 0.00000 -0.00182 -0.00182 -0.01071 D205 3.12820 -0.00006 0.00000 -0.00413 -0.00413 3.12407 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.013986 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-1.563382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404448 0.761102 -0.500412 2 6 0 -1.299519 1.357402 0.302755 3 6 0 -0.833727 0.698763 1.438824 4 6 0 -0.833202 -0.697743 1.438650 5 6 0 -1.297951 -1.356544 0.302184 6 6 0 -2.403646 -0.761376 -0.500849 7 1 0 -1.150789 2.444507 0.196392 8 1 0 -3.375653 1.129074 -0.065233 9 1 0 -2.364511 1.144146 -1.554818 10 1 0 -0.330107 -1.253951 2.244158 11 1 0 -1.149366 -2.443733 0.196658 12 1 0 -2.362525 -1.143642 -1.555500 13 1 0 -3.374954 -1.130949 -0.067396 14 1 0 -0.330724 1.255150 2.244262 15 6 0 0.271821 0.703903 -1.031526 16 6 0 0.271677 -0.704926 -1.030995 17 1 0 -0.153534 1.348335 -1.804969 18 1 0 -0.153304 -1.349548 -1.804456 19 6 0 1.466693 1.139292 -0.257051 20 6 0 1.466968 -1.139833 -0.256644 21 8 0 1.951407 -2.219893 0.041596 22 8 0 1.950652 2.219440 0.041657 23 8 0 2.157352 -0.000169 0.200923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490476 0.000000 3 C 2.496335 1.393349 0.000000 4 C 2.890849 2.394020 1.396507 0.000000 5 C 2.520500 2.713947 2.394105 1.393400 0.000000 6 C 1.522479 2.520733 2.891190 2.496397 1.490519 7 H 2.211571 1.102375 2.166054 3.393789 3.805369 8 H 1.126065 2.120821 2.984752 3.473181 3.260390 9 H 1.122537 2.151804 3.391690 3.833838 3.292333 10 H 3.986978 3.395287 2.171471 1.100597 2.172213 11 H 3.511710 3.805579 3.393801 2.165868 1.102358 12 H 2.177848 3.292160 3.833753 3.391547 2.151659 13 H 2.170079 3.261339 3.474821 2.986024 2.121656 14 H 3.475291 2.172204 1.100595 2.171471 3.395311 15 C 2.729060 2.162516 2.706454 3.047533 2.913487 16 C 3.097161 2.915604 3.048322 2.705542 2.160024 17 H 2.667083 2.399138 3.377395 3.894798 3.614714 18 H 3.350079 3.616867 3.895820 3.377106 2.397540 19 C 3.897177 2.830704 2.891711 3.397002 3.766325 20 C 4.319820 3.768629 3.398270 2.891409 2.829140 21 O 5.305995 4.840843 4.269399 3.467383 3.372181 22 O 4.624660 3.372668 3.466597 4.267480 4.838280 23 O 4.677759 3.715283 3.311715 3.310890 3.713372 6 7 8 9 10 6 C 0.000000 7 H 3.511906 0.000000 8 H 2.169876 2.597851 0.000000 9 H 2.177934 2.496156 1.800416 0.000000 10 H 3.475234 4.306443 4.504159 4.931722 0.000000 11 H 2.211348 4.888240 4.217807 4.173383 2.505797 12 H 1.122546 4.172798 2.900442 2.287789 4.310487 13 H 1.126012 4.219049 2.260024 2.899910 3.824853 14 H 3.987357 2.506162 3.823775 4.310640 2.509100 15 C 3.096253 2.561504 3.797178 2.723581 3.863368 16 C 2.727929 3.667263 4.195149 3.262353 3.374937 17 H 3.348823 2.490292 3.668353 2.234433 4.816482 18 H 2.666342 4.403773 4.421764 3.342195 4.053600 19 C 4.318739 2.959799 4.846155 4.045040 3.900275 20 C 3.896732 4.461545 5.351220 4.645648 3.081641 21 O 4.624716 5.603946 6.293216 5.700214 3.315061 22 O 5.304666 3.113444 5.437816 4.724999 4.702904 23 O 4.677032 4.113425 5.653334 4.983907 3.454595 11 12 13 14 15 11 H 0.000000 12 H 2.496408 0.000000 13 H 2.597377 1.799896 0.000000 14 H 4.306343 4.931593 4.506059 0.000000 15 C 3.665490 3.260023 4.194662 3.376051 0.000000 16 C 2.559286 2.721507 3.795779 3.864206 1.408829 17 H 4.402042 3.339436 4.420809 4.054177 1.092901 18 H 2.488742 2.232719 3.666632 4.817473 2.234907 19 C 4.459561 4.643347 5.350842 3.082320 1.488992 20 C 2.958182 4.043768 4.845627 3.901560 2.329845 21 O 3.112706 4.724304 5.437628 4.704867 3.538528 22 O 5.601724 5.697783 6.292779 3.314513 2.503408 23 O 4.111619 4.982153 5.653058 3.455659 2.360059 16 17 18 19 20 16 C 0.000000 17 H 2.235111 0.000000 18 H 1.092881 2.697883 0.000000 19 C 2.329848 2.250530 3.348608 0.000000 20 C 1.489122 3.348778 2.250552 2.279125 0.000000 21 O 2.503411 4.535728 2.931760 3.407090 1.220720 22 O 3.538567 2.931970 4.535685 1.220722 3.407000 23 O 2.360101 3.343989 3.343875 1.408944 1.408841 21 22 23 21 O 0.000000 22 O 4.439333 0.000000 23 O 2.234943 2.234895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.403069 0.759544 -0.514523 2 6 0 -1.304123 1.356749 0.296146 3 6 0 -0.845850 0.698717 1.435621 4 6 0 -0.844472 -0.697789 1.435852 5 6 0 -1.300894 -1.357196 0.296368 6 6 0 -2.401334 -0.762934 -0.514515 7 1 0 -1.155320 2.443914 0.190508 8 1 0 -3.377505 1.127045 -0.086223 9 1 0 -2.356024 1.142313 -1.568735 10 1 0 -0.346658 -1.253459 2.245004 11 1 0 -1.150914 -2.444324 0.192192 12 1 0 -2.352637 -1.145473 -1.568745 13 1 0 -3.375410 -1.132978 -0.087730 14 1 0 -0.348807 1.255640 2.244381 15 6 0 0.276868 0.703833 -1.026973 16 6 0 0.277581 -0.704995 -1.026037 17 1 0 -0.143484 1.347786 -1.803544 18 1 0 -0.141611 -1.350097 -1.802253 19 6 0 1.466053 1.140174 -0.244323 20 6 0 1.467716 -1.138950 -0.243257 21 8 0 1.950726 -2.218629 0.058659 22 8 0 1.947260 2.220702 0.057437 23 8 0 2.154202 0.001266 0.218778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580388 0.8583841 0.6510951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6529008416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515036588040E-01 A.U. after 18 cycles Convg = 0.8891D-08 -V/T = 0.9989 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 -0.000058025 0.000342303 -0.000197528 2 6 0.000163764 -0.000051828 -0.000207990 3 6 0.000112842 0.000394344 0.000059346 4 6 0.000121450 -0.000359154 0.000127685 5 6 -0.000020224 -0.000066607 -0.000115437 6 6 0.000002888 -0.000288211 -0.000316840 7 1 0.000025684 -0.000028897 -0.000005088 8 1 -0.000018243 -0.000006893 0.000082231 9 1 0.000044719 0.000000454 0.000013523 10 1 -0.000003061 -0.000003236 0.000067575 11 1 0.000044142 -0.000015704 -0.000014428 12 1 0.000052992 -0.000000092 -0.000019581 13 1 0.000020306 0.000018457 0.000173816 14 1 -0.000010065 0.000005077 0.000070364 15 6 -0.000396693 0.000205458 0.000177311 16 6 -0.000358757 -0.000107647 0.000167352 17 1 0.000051986 -0.000023799 -0.000059594 18 1 0.000065361 -0.000013381 -0.000120348 19 6 0.000067687 0.000331644 0.000204565 20 6 0.000093103 -0.000340375 0.000168483 21 8 -0.000072959 0.000261992 -0.000089581 22 8 -0.000062553 -0.000254178 -0.000115481 23 8 0.000133654 0.000000272 -0.000050355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396693 RMS 0.000158867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350052 RMS 0.000041140 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02661 0.00277 0.00698 0.00755 0.00898 Eigenvalues --- 0.01211 0.01385 0.01573 0.01809 0.01819 Eigenvalues --- 0.02323 0.02378 0.02529 0.03087 0.03366 Eigenvalues --- 0.03565 0.03694 0.03913 0.04099 0.04286 Eigenvalues --- 0.04450 0.04808 0.04853 0.05201 0.05767 Eigenvalues --- 0.06406 0.06657 0.07060 0.07308 0.07872 Eigenvalues --- 0.08021 0.08524 0.09072 0.09105 0.10627 Eigenvalues --- 0.12083 0.12634 0.12724 0.14677 0.15311 Eigenvalues --- 0.15912 0.17393 0.17636 0.22403 0.22446 Eigenvalues --- 0.25033 0.25420 0.25624 0.26342 0.27136 Eigenvalues --- 0.27449 0.30898 0.30911 0.31157 0.31790 Eigenvalues --- 0.33590 0.33610 0.36725 0.40682 0.43921 Eigenvalues --- 0.55931 0.95323 0.98640 Eigenvectors required to have negative eigenvalues: R20 R9 R29 R27 R11 1 0.30667 0.30410 0.22160 0.21859 0.17373 R22 R21 D168 D186 D174 1 0.17259 0.12722 0.12689 -0.12611 -0.12391 RFO step: Lambda0=1.176384533D-06 Lambda=-3.54996339D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059772 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81659 0.00006 0.00000 0.00012 0.00012 2.81671 R2 2.87707 0.00031 0.00000 0.00099 0.00099 2.87805 R3 2.12796 0.00005 0.00000 0.00013 0.00013 2.12808 R4 2.12129 -0.00003 0.00000 -0.00023 -0.00023 2.12106 R5 5.15718 -0.00003 0.00000 -0.00287 -0.00287 5.15430 R6 5.04006 -0.00003 0.00000 -0.00282 -0.00282 5.03724 R7 2.63305 0.00008 0.00000 -0.00042 -0.00042 2.63262 R8 2.08319 -0.00001 0.00000 -0.00011 -0.00011 2.08308 R9 4.08656 -0.00007 0.00000 -0.00088 -0.00088 4.08569 R10 4.53371 -0.00003 0.00000 -0.00014 -0.00014 4.53357 R11 5.34926 -0.00001 0.00000 -0.00122 -0.00122 5.34804 R12 2.63901 0.00035 0.00000 0.00120 0.00120 2.64022 R13 2.07982 0.00005 0.00000 0.00014 0.00014 2.07997 R14 5.11446 0.00000 0.00000 0.00036 0.00036 5.11482 R15 2.63314 0.00012 0.00000 -0.00034 -0.00034 2.63281 R16 2.07983 0.00005 0.00000 0.00014 0.00014 2.07997 R17 5.11273 0.00002 0.00000 0.00262 0.00263 5.11536 R18 2.81667 0.00006 0.00000 0.00004 0.00005 2.81672 R19 2.08316 0.00001 0.00000 0.00004 0.00004 2.08319 R20 4.08185 -0.00004 0.00000 0.00494 0.00494 4.08679 R21 4.53069 0.00000 0.00000 0.00407 0.00407 4.53476 R22 5.34630 0.00001 0.00000 0.00276 0.00276 5.34906 R23 2.12130 -0.00001 0.00000 -0.00009 -0.00009 2.12121 R24 2.12785 0.00004 0.00000 0.00018 0.00018 2.12803 R25 5.15504 -0.00004 0.00000 -0.00090 -0.00090 5.15414 R26 5.03866 -0.00003 0.00000 -0.00139 -0.00139 5.03727 R27 4.84054 -0.00005 0.00000 -0.00051 -0.00051 4.84004 R28 5.14682 -0.00002 0.00000 -0.00539 -0.00539 5.14143 R29 4.83635 -0.00001 0.00000 0.00468 0.00468 4.84103 R30 5.14290 -0.00003 0.00000 -0.00295 -0.00295 5.13995 R31 2.66230 0.00018 0.00000 -0.00058 -0.00058 2.66172 R32 2.06528 0.00002 0.00000 0.00000 0.00000 2.06529 R33 2.81379 0.00008 0.00000 0.00042 0.00042 2.81420 R34 2.06524 0.00006 0.00000 0.00015 0.00015 2.06540 R35 2.81403 0.00008 0.00000 0.00018 0.00018 2.81422 R36 2.30683 -0.00028 0.00000 -0.00051 -0.00051 2.30631 R37 2.66252 0.00009 0.00000 -0.00014 -0.00014 2.66237 R38 2.30683 -0.00028 0.00000 -0.00053 -0.00053 2.30630 R39 2.66232 0.00009 0.00000 0.00009 0.00009 2.66241 A1 1.98214 -0.00002 0.00000 -0.00017 -0.00017 1.98197 A2 1.87590 0.00000 0.00000 -0.00037 -0.00037 1.87553 A3 1.92119 -0.00001 0.00000 -0.00024 -0.00024 1.92095 A4 1.90429 0.00002 0.00000 -0.00035 -0.00035 1.90393 A5 1.91872 0.00000 0.00000 0.00019 0.00019 1.91890 A6 1.54926 -0.00002 0.00000 0.00041 0.00041 1.54967 A7 1.79219 -0.00002 0.00000 0.00065 0.00065 1.79285 A8 1.85686 0.00000 0.00000 0.00101 0.00101 1.85787 A9 2.75941 -0.00001 0.00000 0.00003 0.00003 2.75944 A10 2.57732 -0.00001 0.00000 -0.00034 -0.00034 2.57698 A11 0.97084 0.00000 0.00000 -0.00149 -0.00149 0.96936 A12 2.09217 0.00004 0.00000 0.00075 0.00075 2.09292 A13 2.02924 -0.00001 0.00000 -0.00035 -0.00035 2.02890 A14 2.19820 0.00001 0.00000 -0.00069 -0.00069 2.19750 A15 2.09407 -0.00003 0.00000 -0.00036 -0.00036 2.09371 A16 2.15897 0.00001 0.00000 0.00066 0.00066 2.15964 A17 1.36754 -0.00002 0.00000 0.00041 0.00041 1.36795 A18 1.42479 0.00001 0.00000 0.00014 0.00014 1.42494 A19 1.49579 0.00001 0.00000 0.00003 0.00003 1.49581 A20 0.87524 0.00003 0.00000 0.00020 0.00020 0.87544 A21 2.06318 -0.00002 0.00000 0.00006 0.00006 2.06324 A22 2.10657 0.00003 0.00000 0.00029 0.00029 2.10686 A23 2.10070 -0.00001 0.00000 -0.00027 -0.00027 2.10043 A24 1.57243 -0.00001 0.00000 0.00059 0.00059 1.57302 A25 2.07183 0.00003 0.00000 0.00039 0.00039 2.07222 A26 2.06324 -0.00003 0.00000 0.00006 0.00006 2.06329 A27 2.10070 0.00000 0.00000 -0.00030 -0.00030 2.10040 A28 1.57372 -0.00002 0.00000 -0.00094 -0.00094 1.57278 A29 2.10651 0.00003 0.00000 0.00033 0.00033 2.10684 A30 2.07151 0.00003 0.00000 0.00071 0.00071 2.07223 A31 2.09214 0.00002 0.00000 0.00091 0.00091 2.09305 A32 2.09372 -0.00002 0.00000 0.00003 0.00003 2.09375 A33 2.16040 0.00001 0.00000 -0.00112 -0.00111 2.15928 A34 1.36834 -0.00003 0.00000 -0.00053 -0.00053 1.36780 A35 2.02887 0.00001 0.00000 0.00017 0.00017 2.02904 A36 2.19935 0.00000 0.00000 -0.00245 -0.00245 2.19689 A37 1.42469 0.00000 0.00000 0.00027 0.00027 1.42496 A38 1.49563 0.00001 0.00000 0.00016 0.00016 1.49579 A39 0.87581 0.00003 0.00000 -0.00059 -0.00059 0.87523 A40 1.98181 0.00000 0.00000 0.00020 0.00020 1.98201 A41 1.91859 0.00000 0.00000 0.00021 0.00021 1.91880 A42 1.90461 0.00003 0.00000 -0.00024 -0.00024 1.90437 A43 1.55067 -0.00001 0.00000 -0.00072 -0.00072 1.54995 A44 1.79382 0.00000 0.00000 -0.00054 -0.00054 1.79328 A45 1.92093 0.00000 0.00000 0.00013 0.00013 1.92106 A46 1.87701 -0.00003 0.00000 -0.00172 -0.00172 1.87529 A47 1.85615 0.00001 0.00000 0.00146 0.00146 1.85761 A48 0.96991 -0.00001 0.00000 -0.00115 -0.00115 0.96876 A49 2.75867 -0.00003 0.00000 0.00058 0.00058 2.75925 A50 2.57517 -0.00002 0.00000 0.00083 0.00083 2.57601 A51 0.95430 0.00004 0.00000 0.00043 0.00043 0.95472 A52 0.86035 0.00001 0.00000 0.00025 0.00025 0.86060 A53 1.59158 0.00001 0.00000 0.00029 0.00029 1.59187 A54 2.31800 0.00002 0.00000 0.00013 0.00013 2.31814 A55 0.88454 0.00001 0.00000 0.00079 0.00079 0.88533 A56 1.87747 0.00002 0.00000 0.00020 0.00020 1.87767 A57 0.84580 0.00001 0.00000 -0.00019 -0.00019 0.84561 A58 1.34927 0.00003 0.00000 0.00070 0.00070 1.34997 A59 1.56851 0.00002 0.00000 0.00027 0.00027 1.56878 A60 2.08070 0.00003 0.00000 0.00015 0.00015 2.08085 A61 1.42386 -0.00002 0.00000 -0.00024 -0.00024 1.42362 A62 0.98204 0.00001 0.00000 0.00056 0.00056 0.98261 A63 2.31759 0.00002 0.00000 0.00021 0.00021 2.31779 A64 1.28952 0.00001 0.00000 0.00028 0.00028 1.28980 A65 1.56844 0.00000 0.00000 -0.00036 -0.00036 1.56808 A66 1.73312 0.00001 0.00000 0.00031 0.00031 1.73343 A67 0.91724 0.00000 0.00000 -0.00033 -0.00033 0.91691 A68 2.54889 0.00001 0.00000 0.00016 0.00016 2.54905 A69 2.20171 -0.00001 0.00000 0.00013 0.00013 2.20183 A70 1.86742 -0.00002 0.00000 -0.00005 -0.00005 1.86737 A71 2.10366 0.00001 0.00000 -0.00021 -0.00021 2.10345 A72 0.95471 0.00004 0.00000 0.00005 0.00005 0.95476 A73 0.84623 0.00002 0.00000 -0.00069 -0.00069 0.84554 A74 1.35008 0.00004 0.00000 0.00007 0.00007 1.35016 A75 1.56853 0.00002 0.00000 0.00008 0.00008 1.56861 A76 2.08149 0.00003 0.00000 -0.00056 -0.00056 2.08093 A77 1.42418 -0.00003 0.00000 -0.00051 -0.00051 1.42366 A78 0.88532 0.00002 0.00000 0.00025 0.00025 0.88557 A79 1.87756 0.00002 0.00000 -0.00008 -0.00008 1.87749 A80 0.86081 0.00002 0.00000 -0.00021 -0.00021 0.86060 A81 1.59166 0.00001 0.00000 0.00003 0.00003 1.59169 A82 2.31870 0.00002 0.00000 -0.00048 -0.00048 2.31822 A83 0.98302 0.00002 0.00000 -0.00014 -0.00014 0.98288 A84 2.31808 0.00003 0.00000 -0.00053 -0.00053 2.31755 A85 1.28995 0.00001 0.00000 -0.00004 -0.00004 1.28991 A86 1.56862 0.00000 0.00000 -0.00051 -0.00051 1.56811 A87 1.73273 0.00001 0.00000 0.00040 0.00040 1.73313 A88 0.91742 0.00000 0.00000 -0.00044 -0.00044 0.91698 A89 2.55003 0.00002 0.00000 -0.00068 -0.00068 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0.00004 0.00004 -1.21047 D6 -3.03878 0.00000 0.00000 0.00079 0.00079 -3.03799 D7 -2.72352 -0.00002 0.00000 0.00095 0.00095 -2.72257 D8 0.80488 0.00000 0.00000 0.00091 0.00091 0.80579 D9 -1.02340 -0.00001 0.00000 0.00166 0.00166 -1.02174 D10 0.00006 0.00001 0.00000 0.00070 0.00070 0.00076 D11 -2.16033 0.00002 0.00000 0.00022 0.00022 -2.16010 D12 2.09353 -0.00001 0.00000 -0.00152 -0.00152 2.09201 D13 -0.82394 0.00002 0.00000 -0.00115 -0.00115 -0.82510 D14 -1.15337 0.00000 0.00000 -0.00114 -0.00114 -1.15451 D15 -2.09198 0.00001 0.00000 0.00152 0.00152 -2.09045 D16 2.03082 0.00001 0.00000 0.00105 0.00105 2.03187 D17 0.00149 -0.00001 0.00000 -0.00070 -0.00070 0.00079 D18 -2.91598 0.00001 0.00000 -0.00033 -0.00033 -2.91631 D19 3.03778 0.00000 0.00000 -0.00032 -0.00032 3.03745 D20 2.16113 -0.00001 0.00000 0.00040 0.00040 2.16153 D21 0.00074 0.00000 0.00000 -0.00007 -0.00007 0.00066 D22 -2.02859 -0.00002 0.00000 -0.00182 -0.00182 -2.03041 D23 1.33712 0.00000 0.00000 -0.00145 -0.00145 1.33567 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0.00000 0.00027 0.00027 -2.37067 D134 -0.44606 -0.00002 0.00000 0.00034 0.00034 -0.44572 D135 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D136 0.50844 0.00002 0.00000 0.00039 0.00039 0.50883 D137 -0.00825 0.00000 0.00000 -0.00008 -0.00008 -0.00833 D138 0.90067 0.00002 0.00000 0.00041 0.00041 0.90108 D139 1.77263 0.00003 0.00000 -0.00005 -0.00005 1.77258 D140 -1.86279 0.00000 0.00000 0.00086 0.00086 -1.86193 D141 -0.00012 0.00000 0.00000 0.00018 0.00018 0.00006 D142 0.44595 0.00002 0.00000 -0.00013 -0.00013 0.44582 D143 0.95438 0.00004 0.00000 0.00023 0.00023 0.95461 D144 0.43769 0.00002 0.00000 -0.00024 -0.00024 0.43745 D145 1.34661 0.00004 0.00000 0.00025 0.00025 1.34686 D146 2.21857 0.00005 0.00000 -0.00022 -0.00022 2.21835 D147 -1.41685 0.00002 0.00000 0.00069 0.00069 -1.41616 D148 -0.43784 -0.00002 0.00000 0.00047 0.00047 -0.43737 D149 0.00823 0.00000 0.00000 0.00017 0.00017 0.00840 D150 0.51666 0.00002 0.00000 0.00052 0.00052 0.51718 D151 -0.00003 0.00000 0.00000 0.00005 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0.00000 0.00001 0.00001 1.41628 D170 1.86234 0.00000 0.00000 -0.00030 -0.00029 1.86205 D171 2.37077 0.00002 0.00000 0.00006 0.00006 2.37083 D172 1.85408 0.00000 0.00000 -0.00041 -0.00041 1.85367 D173 2.76300 0.00002 0.00000 0.00008 0.00008 2.76308 D174 -2.64822 0.00003 0.00000 -0.00039 -0.00039 -2.64861 D175 -0.00046 0.00000 0.00000 0.00053 0.00053 0.00007 D176 -1.26680 -0.00002 0.00000 -0.00172 -0.00172 -1.26852 D177 1.88280 0.00001 0.00000 0.00081 0.00081 1.88360 D178 -1.63258 -0.00002 0.00000 -0.00197 -0.00197 -1.63454 D179 1.51702 0.00001 0.00000 0.00056 0.00056 1.51758 D180 -0.79599 -0.00001 0.00000 -0.00213 -0.00213 -0.79812 D181 2.35360 0.00002 0.00000 0.00040 0.00040 2.35400 D182 -0.72719 -0.00001 0.00000 -0.00110 -0.00110 -0.72828 D183 2.42241 0.00002 0.00000 0.00143 0.00143 2.42384 D184 3.12748 -0.00003 0.00000 -0.00218 -0.00218 3.12530 D185 -0.00611 0.00000 0.00000 0.00034 0.00034 -0.00576 D186 0.44521 0.00001 0.00000 -0.00197 -0.00197 0.44324 D187 -2.68838 0.00003 0.00000 0.00055 0.00055 -2.68783 D188 1.63382 0.00002 0.00000 0.00080 0.00080 1.63462 D189 -1.51638 -0.00001 0.00000 -0.00114 -0.00114 -1.51752 D190 1.26776 0.00001 0.00000 0.00083 0.00083 1.26858 D191 -1.88244 -0.00001 0.00000 -0.00112 -0.00112 -1.88355 D192 0.79679 0.00000 0.00000 0.00147 0.00147 0.79827 D193 -2.35340 -0.00002 0.00000 -0.00047 -0.00047 -2.35387 D194 0.72751 0.00000 0.00000 0.00075 0.00075 0.72825 D195 -2.42269 -0.00003 0.00000 -0.00120 -0.00120 -2.42389 D196 -3.12611 0.00003 0.00000 0.00071 0.00071 -3.12539 D197 0.00689 0.00000 0.00000 -0.00124 -0.00124 0.00565 D198 -0.44506 -0.00001 0.00000 0.00180 0.00180 -0.44326 D199 2.68794 -0.00003 0.00000 -0.00015 -0.00015 2.68779 D200 0.93052 -0.00001 0.00000 -0.00100 -0.00100 0.92952 D201 0.01042 0.00000 0.00000 -0.00112 -0.00112 0.00930 D202 -3.12483 0.00003 0.00000 0.00088 0.00088 -3.12395 D203 -0.92993 0.00001 0.00000 0.00037 0.00037 -0.92956 D204 -0.01071 0.00000 0.00000 0.00145 0.00145 -0.00926 D205 3.12407 -0.00002 0.00000 -0.00009 -0.00009 3.12398 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004526 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.186912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403637 0.761282 -0.501135 2 6 0 -1.299249 1.357119 0.303233 3 6 0 -0.833676 0.698670 1.439228 4 6 0 -0.833703 -0.698471 1.439482 5 6 0 -1.299383 -1.357423 0.303704 6 6 0 -2.403359 -0.761719 -0.501339 7 1 0 -1.150710 2.444238 0.197360 8 1 0 -3.375009 1.129301 -0.066192 9 1 0 -2.362116 1.144305 -1.555357 10 1 0 -0.330679 -1.254382 2.245339 11 1 0 -1.150552 -2.444586 0.198063 12 1 0 -2.360993 -1.144363 -1.555753 13 1 0 -3.374768 -1.130670 -0.067336 14 1 0 -0.330737 1.254889 2.244925 15 6 0 0.271208 0.704217 -1.031628 16 6 0 0.271439 -0.704307 -1.031571 17 1 0 -0.154117 1.348908 -1.804873 18 1 0 -0.153639 -1.349299 -1.804785 19 6 0 1.466262 1.139658 -0.257038 20 6 0 1.466571 -1.139367 -0.256875 21 8 0 1.951312 -2.219202 0.040549 22 8 0 1.950647 2.219725 0.040152 23 8 0 2.157498 0.000285 0.200053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490538 0.000000 3 C 2.496739 1.393124 0.000000 4 C 2.891638 2.394419 1.397142 0.000000 5 C 2.521122 2.714542 2.394539 1.393222 0.000000 6 C 1.523001 2.521085 2.891789 2.496919 1.490544 7 H 2.211349 1.102316 2.165583 3.394110 3.806053 8 H 1.126134 2.120649 2.984980 3.473621 3.260191 9 H 1.122414 2.151589 3.391498 3.834180 3.293046 10 H 3.987879 3.395562 2.171920 1.100671 2.172315 11 H 3.512363 3.806065 3.394254 2.165741 1.102377 12 H 2.178421 3.292497 3.833977 3.391588 2.151741 13 H 2.170428 3.261011 3.474676 2.985684 2.120451 14 H 3.475833 2.172242 1.100671 2.171942 3.395702 15 C 2.727540 2.162052 2.706645 3.048729 2.915514 16 C 3.096021 2.915174 3.048683 2.706931 2.162637 17 H 2.665591 2.399063 3.377691 3.896080 3.616899 18 H 3.349111 3.616747 3.896184 3.378067 2.399692 19 C 3.896007 2.830061 2.891626 3.398049 3.768108 20 C 4.318639 3.767748 3.397982 2.891933 2.830601 21 O 5.304931 4.839961 4.269244 3.467845 3.373267 22 O 4.623834 3.372704 3.467488 4.269263 4.840263 23 O 4.677044 3.714935 3.312162 3.312360 3.715393 6 7 8 9 10 6 C 0.000000 7 H 3.512188 0.000000 8 H 2.170118 2.597310 0.000000 9 H 2.178436 2.495866 1.801053 0.000000 10 H 3.476055 4.306560 4.504783 4.932112 0.000000 11 H 2.211500 4.888824 4.217904 4.174028 2.506016 12 H 1.122498 4.173277 2.901133 2.288668 4.310752 13 H 1.126108 4.218585 2.259972 2.900894 3.824951 14 H 3.988037 2.505879 3.824216 4.310554 2.509272 15 C 3.095720 2.561237 3.795742 2.720728 3.864827 16 C 2.727451 3.666895 4.194122 3.259959 3.376873 17 H 3.348588 2.490358 3.666795 2.231452 4.817936 18 H 2.665608 4.403823 4.420791 3.340306 4.055103 19 C 4.318436 2.959214 4.845042 4.042540 3.901578 20 C 3.895991 4.460797 5.350151 4.643281 3.082923 21 O 4.623966 5.603107 6.292342 5.697873 3.316544 22 O 5.304677 3.113445 5.437182 4.722510 4.704968 23 O 4.676967 4.113047 5.652804 4.981682 3.456647 11 12 13 14 15 11 H 0.000000 12 H 2.496322 0.000000 13 H 2.596912 1.800920 0.000000 14 H 4.306723 4.931887 4.505949 0.000000 15 C 3.667220 3.258900 4.194021 3.376592 0.000000 16 C 2.561763 2.719947 3.795571 3.864776 1.408524 17 H 4.404002 3.338976 4.420400 4.054737 1.092902 18 H 2.490962 2.230791 3.666361 4.818020 2.234993 19 C 4.461125 4.642337 5.350322 3.082580 1.489212 20 C 2.959713 4.041950 4.845056 3.901510 2.329793 21 O 3.114027 4.722227 5.437249 4.704927 3.538176 22 O 5.603407 5.696862 6.292595 3.316119 2.503197 23 O 4.113465 4.980947 5.653011 3.456421 2.360222 16 17 18 19 20 16 C 0.000000 17 H 2.234902 0.000000 18 H 1.092961 2.698207 0.000000 19 C 2.329745 2.250601 3.348806 0.000000 20 C 1.489219 3.348797 2.250595 2.279024 0.000000 21 O 2.503262 4.535397 2.931349 3.406725 1.220442 22 O 3.538121 2.931292 4.535388 1.220449 3.406766 23 O 2.360205 3.343961 3.343966 1.408868 1.408889 21 22 23 21 O 0.000000 22 O 4.438928 0.000000 23 O 2.234744 2.234786 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.401411 -0.761550 -0.515623 2 6 0 1.302878 -1.357203 0.296858 3 6 0 0.845703 -0.698614 1.436176 4 6 0 0.845881 0.698528 1.436317 5 6 0 1.303304 1.357338 0.297106 6 6 0 2.401294 0.761451 -0.515948 7 1 0 1.153453 -2.444315 0.192163 8 1 0 3.375902 -1.129638 -0.087771 9 1 0 2.352133 -1.144653 -1.569481 10 1 0 0.348828 1.254557 2.245789 11 1 0 1.153818 2.444509 0.192469 12 1 0 2.351250 1.144014 -1.570055 13 1 0 3.375893 1.130334 -0.089098 14 1 0 0.348617 -1.254714 2.245579 15 6 0 -0.277239 -0.704242 -1.026524 16 6 0 -0.277320 0.704283 -1.026580 17 1 0 0.142345 -1.349041 -1.802809 18 1 0 0.142154 1.349166 -1.802938 19 6 0 -1.466637 -1.139493 -0.243171 20 6 0 -1.466704 1.139532 -0.243191 21 8 0 -1.949139 2.219443 0.057685 22 8 0 -1.948949 -2.219484 0.057645 23 8 0 -2.154388 -0.000009 0.218875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577355 0.8583430 0.6511375 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6410873827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515044016974E-01 A.U. after 18 cycles Convg = 0.5905D-08 -V/T = 0.9989 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 -0.000009774 -0.000051793 0.000005366 2 6 -0.000062530 -0.000039723 0.000061358 3 6 0.000030329 0.000060358 -0.000020824 4 6 -0.000013629 -0.000146692 -0.000124127 5 6 0.000043820 0.000112063 0.000106204 6 6 0.000028663 -0.000023016 -0.000033493 7 1 0.000044544 0.000030718 -0.000034369 8 1 0.000015277 -0.000018521 -0.000010401 9 1 -0.000035584 -0.000008359 -0.000018947 10 1 -0.000020899 0.000032049 -0.000003510 11 1 0.000028223 0.000022615 -0.000026455 12 1 -0.000021312 0.000015388 0.000024922 13 1 -0.000014141 0.000058926 -0.000000397 14 1 -0.000011086 -0.000036312 -0.000001806 15 6 -0.000063304 -0.000047648 0.000059145 16 6 -0.000062125 -0.000012888 0.000052126 17 1 0.000015075 0.000003651 -0.000026006 18 1 0.000019043 0.000025163 0.000020030 19 6 -0.000091626 -0.000084904 -0.000127901 20 6 -0.000114430 0.000115813 -0.000141098 21 8 0.000122195 -0.000256504 0.000094959 22 8 0.000127303 0.000241945 0.000097576 23 8 0.000045969 0.000007670 0.000047647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256504 RMS 0.000073668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298628 RMS 0.000025623 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02665 0.00302 0.00655 0.00789 0.00872 Eigenvalues --- 0.01227 0.01387 0.01555 0.01805 0.01827 Eigenvalues --- 0.02324 0.02379 0.02502 0.03087 0.03348 Eigenvalues --- 0.03565 0.03696 0.03915 0.04092 0.04280 Eigenvalues --- 0.04450 0.04808 0.04853 0.05194 0.05769 Eigenvalues --- 0.06406 0.06650 0.07061 0.07306 0.07862 Eigenvalues --- 0.08021 0.08527 0.09074 0.09110 0.10625 Eigenvalues --- 0.12083 0.12630 0.12745 0.14667 0.15310 Eigenvalues --- 0.15903 0.17395 0.17661 0.22402 0.22445 Eigenvalues --- 0.25048 0.25426 0.25629 0.26357 0.27137 Eigenvalues --- 0.27465 0.30899 0.30911 0.31183 0.31817 Eigenvalues --- 0.33590 0.33612 0.36770 0.40681 0.44153 Eigenvalues --- 0.56537 0.95324 0.99080 Eigenvectors required to have negative eigenvalues: R20 R9 R29 R27 R22 1 0.31063 0.30573 0.21755 0.21324 0.17934 R11 R21 R10 D43 D81 1 0.17913 0.13627 0.13048 -0.12374 0.12361 RFO step: Lambda0=3.404014050D-11 Lambda=-5.56397172D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015596 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 0.00001 0.00000 0.00004 0.00004 2.81675 R2 2.87805 -0.00007 0.00000 -0.00014 -0.00014 2.87791 R3 2.12808 -0.00002 0.00000 -0.00004 -0.00004 2.12804 R4 2.12106 0.00001 0.00000 0.00000 0.00000 2.12106 R5 5.15430 0.00000 0.00000 0.00072 0.00072 5.15502 R6 5.03724 0.00001 0.00000 0.00070 0.00070 5.03794 R7 2.63262 -0.00001 0.00000 0.00000 0.00000 2.63263 R8 2.08308 0.00004 0.00000 0.00009 0.00009 2.08316 R9 4.08569 -0.00001 0.00000 0.00059 0.00059 4.08627 R10 4.53357 0.00001 0.00000 0.00056 0.00056 4.53413 R11 5.34804 0.00002 0.00000 0.00071 0.00071 5.34875 R12 2.64022 0.00003 0.00000 0.00011 0.00011 2.64033 R13 2.07997 -0.00002 0.00000 -0.00006 -0.00006 2.07991 R14 5.11482 -0.00002 0.00000 0.00004 0.00004 5.11486 R15 2.63281 -0.00009 0.00000 -0.00026 -0.00026 2.63255 R16 2.07997 -0.00003 0.00000 -0.00006 -0.00006 2.07990 R17 5.11536 -0.00004 0.00000 -0.00032 -0.00032 5.11504 R18 2.81672 0.00001 0.00000 0.00001 0.00001 2.81673 R19 2.08319 0.00000 0.00000 -0.00004 -0.00004 2.08315 R20 4.08679 -0.00001 0.00000 -0.00026 -0.00026 4.08653 R21 4.53476 0.00000 0.00000 -0.00015 -0.00015 4.53461 R22 5.34906 0.00000 0.00000 0.00013 0.00013 5.34919 R23 2.12121 -0.00002 0.00000 -0.00010 -0.00010 2.12111 R24 2.12803 -0.00001 0.00000 -0.00001 -0.00001 2.12803 R25 5.15414 -0.00001 0.00000 0.00046 0.00046 5.15460 R26 5.03727 0.00000 0.00000 0.00049 0.00049 5.03776 R27 4.84004 0.00000 0.00000 0.00004 0.00004 4.84007 R28 5.14143 0.00001 0.00000 0.00147 0.00147 5.14290 R29 4.84103 -0.00003 0.00000 -0.00075 -0.00075 4.84028 R30 5.13995 0.00000 0.00000 0.00118 0.00118 5.14114 R31 2.66172 0.00002 0.00000 0.00001 0.00001 2.66173 R32 2.06529 0.00001 0.00000 0.00003 0.00003 2.06532 R33 2.81420 0.00004 0.00000 0.00006 0.00006 2.81426 R34 2.06540 -0.00003 0.00000 -0.00007 -0.00007 2.06533 R35 2.81422 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D116 -1.84716 -0.00001 0.00000 -0.00029 -0.00029 -1.84745 D117 2.12311 -0.00001 0.00000 -0.00021 -0.00021 2.12290 D118 1.55315 0.00002 0.00000 0.00003 0.00003 1.55318 D119 2.64243 0.00000 0.00000 0.00012 0.00012 2.64255 D120 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D121 2.00185 0.00001 0.00000 0.00007 0.00007 2.00191 D122 -0.98950 0.00001 0.00000 0.00114 0.00114 -0.98837 D123 0.09977 0.00000 0.00000 0.00123 0.00123 0.10100 D124 -2.54282 0.00000 0.00000 0.00108 0.00108 -2.54175 D125 -0.54081 0.00001 0.00000 0.00117 0.00117 -0.53964 D126 0.96846 -0.00001 0.00000 -0.00018 -0.00018 0.96828 D127 -0.95446 0.00001 0.00000 0.00009 0.00009 -0.95437 D128 -0.50869 0.00000 0.00000 0.00010 0.00010 -0.50859 D129 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D130 -0.51707 0.00000 0.00000 0.00014 0.00014 -0.51693 D131 0.39234 0.00000 0.00000 -0.00006 -0.00006 0.39228 D132 1.26384 0.00000 0.00000 0.00009 0.00009 1.26393 D133 -2.37067 0.00000 0.00000 -0.00009 -0.00009 -2.37077 D134 -0.44572 0.00001 0.00000 -0.00001 -0.00001 -0.44573 D135 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D136 0.50883 0.00000 0.00000 -0.00008 -0.00008 0.50875 D137 -0.00833 0.00000 0.00000 0.00004 0.00004 -0.00829 D138 0.90108 0.00000 0.00000 -0.00016 -0.00016 0.90092 D139 1.77258 0.00000 0.00000 -0.00001 -0.00001 1.77257 D140 -1.86193 0.00000 0.00000 -0.00019 -0.00019 -1.86213 D141 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D142 0.44582 -0.00001 0.00000 0.00001 0.00001 0.44583 D143 0.95461 0.00000 0.00000 -0.00007 -0.00007 0.95453 D144 0.43745 0.00000 0.00000 0.00005 0.00005 0.43749 D145 1.34686 -0.00001 0.00000 -0.00015 -0.00015 1.34671 D146 2.21835 0.00000 0.00000 0.00000 0.00000 2.21835 D147 -1.41616 -0.00001 0.00000 -0.00018 -0.00018 -1.41634 D148 -0.43737 0.00001 0.00000 -0.00002 -0.00002 -0.43739 D149 0.00840 0.00000 0.00000 -0.00001 -0.00001 0.00839 D150 0.51718 0.00000 0.00000 -0.00009 -0.00009 0.51709 D151 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D152 0.90943 0.00000 0.00000 -0.00017 -0.00017 0.90926 D153 1.78093 0.00000 0.00000 -0.00002 -0.00002 1.78090 D154 -1.85359 0.00000 0.00000 -0.00020 -0.00020 -1.85379 D155 -1.34657 0.00000 0.00000 0.00017 0.00017 -1.34640 D156 -0.90080 -0.00001 0.00000 0.00019 0.00019 -0.90062 D157 -0.39202 0.00000 0.00000 0.00010 0.00010 -0.39192 D158 -0.90918 0.00000 0.00000 0.00022 0.00022 -0.90896 D159 0.00023 -0.00001 0.00000 0.00002 0.00002 0.00025 D160 0.87173 0.00000 0.00000 0.00017 0.00017 0.87190 D161 -2.76278 0.00000 0.00000 -0.00001 -0.00001 -2.76279 D162 -2.21825 0.00000 0.00000 0.00005 0.00005 -2.21820 D163 -1.77248 -0.00001 0.00000 0.00006 0.00006 -1.77242 D164 -1.26370 0.00000 0.00000 -0.00002 -0.00002 -1.26372 D165 -1.78086 0.00000 0.00000 0.00010 0.00010 -1.78076 D166 -0.87145 -0.00001 0.00000 -0.00010 -0.00010 -0.87155 D167 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D168 2.64872 0.00000 0.00000 -0.00013 -0.00013 2.64859 D169 1.41628 0.00001 0.00000 0.00011 0.00011 1.41639 D170 1.86205 0.00000 0.00000 0.00013 0.00013 1.86217 D171 2.37083 0.00000 0.00000 0.00004 0.00004 2.37087 D172 1.85367 0.00000 0.00000 0.00016 0.00016 1.85383 D173 2.76308 0.00000 0.00000 -0.00004 -0.00004 2.76304 D174 -2.64861 0.00000 0.00000 0.00011 0.00011 -2.64849 D175 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D176 -1.26852 0.00001 0.00000 0.00050 0.00050 -1.26802 D177 1.88360 0.00000 0.00000 0.00018 0.00018 1.88379 D178 -1.63454 0.00000 0.00000 0.00042 0.00042 -1.63413 D179 1.51758 -0.00001 0.00000 0.00010 0.00010 1.51768 D180 -0.79812 0.00001 0.00000 0.00047 0.00047 -0.79765 D181 2.35400 0.00000 0.00000 0.00016 0.00016 2.35416 D182 -0.72828 0.00001 0.00000 0.00037 0.00037 -0.72791 D183 2.42384 0.00000 0.00000 0.00006 0.00006 2.42390 D184 3.12530 0.00000 0.00000 0.00042 0.00042 3.12572 D185 -0.00576 0.00000 0.00000 0.00010 0.00010 -0.00566 D186 0.44324 0.00000 0.00000 0.00052 0.00052 0.44376 D187 -2.68783 0.00000 0.00000 0.00021 0.00021 -2.68762 D188 1.63462 -0.00001 0.00000 -0.00044 -0.00044 1.63418 D189 -1.51752 0.00000 0.00000 -0.00007 -0.00007 -1.51759 D190 1.26858 0.00000 0.00000 -0.00044 -0.00044 1.26814 D191 -1.88355 0.00000 0.00000 -0.00007 -0.00007 -1.88363 D192 0.79827 0.00000 0.00000 -0.00048 -0.00048 0.79779 D193 -2.35387 0.00001 0.00000 -0.00012 -0.00012 -2.35399 D194 0.72825 0.00000 0.00000 -0.00038 -0.00038 0.72788 D195 -2.42389 0.00000 0.00000 -0.00001 -0.00001 -2.42390 D196 -3.12539 0.00000 0.00000 -0.00035 -0.00035 -3.12575 D197 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D198 -0.44326 -0.00001 0.00000 -0.00059 -0.00059 -0.44385 D199 2.68779 0.00000 0.00000 -0.00022 -0.00022 2.68756 D200 0.92952 -0.00001 0.00000 -0.00016 -0.00016 0.92936 D201 0.00930 0.00001 0.00000 -0.00009 -0.00009 0.00921 D202 -3.12395 0.00000 0.00000 -0.00035 -0.00035 -3.12430 D203 -0.92956 0.00000 0.00000 0.00025 0.00025 -0.92931 D204 -0.00926 -0.00001 0.00000 0.00005 0.00005 -0.00921 D205 3.12398 0.00000 0.00000 0.00034 0.00034 3.12432 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.781936D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.523 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1224 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7275 -DE/DX = 0.0 ! ! R6 R(1,17) 2.6656 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R8 R(2,7) 1.1023 -DE/DX = 0.0 ! ! R9 R(2,15) 2.1621 -DE/DX = 0.0 ! ! R10 R(2,17) 2.3991 -DE/DX = 0.0 ! ! R11 R(2,19) 2.8301 -DE/DX = 0.0 ! ! R12 R(3,4) 1.3971 -DE/DX = 0.0 ! ! R13 R(3,14) 1.1007 -DE/DX = 0.0 ! ! R14 R(3,15) 2.7066 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = -0.0001 ! ! R16 R(4,10) 1.1007 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7069 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R19 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R20 R(5,16) 2.1626 -DE/DX = 0.0 ! ! R21 R(5,18) 2.3997 -DE/DX = 0.0 ! ! R22 R(5,20) 2.8306 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1225 -DE/DX = 0.0 ! ! R24 R(6,13) 1.1261 -DE/DX = 0.0 ! ! R25 R(6,16) 2.7275 -DE/DX = 0.0 ! ! R26 R(6,18) 2.6656 -DE/DX = 0.0 ! ! R27 R(7,15) 2.5612 -DE/DX = 0.0 ! ! R28 R(9,15) 2.7207 -DE/DX = 0.0 ! ! R29 R(11,16) 2.5618 -DE/DX = 0.0 ! ! R30 R(12,16) 2.7199 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R32 R(15,17) 1.0929 -DE/DX = 0.0 ! ! R33 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R34 R(16,18) 1.093 -DE/DX = 0.0 ! ! R35 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R36 R(19,22) 1.2204 -DE/DX = 0.0003 ! ! R37 R(19,23) 1.4089 -DE/DX = 0.0001 ! ! R38 R(20,21) 1.2204 -DE/DX = 0.0003 ! ! R39 R(20,23) 1.4089 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 113.5584 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.4602 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.0623 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.0873 -DE/DX = 0.0 ! ! A5 A(6,1,9) 109.945 -DE/DX = 0.0 ! ! A6 A(6,1,15) 88.7894 -DE/DX = 0.0 ! ! A7 A(6,1,17) 102.7225 -DE/DX = 0.0 ! ! A8 A(8,1,9) 106.4484 -DE/DX = 0.0 ! ! A9 A(8,1,15) 158.1043 -DE/DX = 0.0 ! ! A10 A(8,1,17) 147.6499 -DE/DX = 0.0 ! ! A11 A(9,1,17) 55.5401 -DE/DX = 0.0 ! ! A12 A(1,2,3) 119.9157 -DE/DX = 0.0 ! ! A13 A(1,2,7) 116.2472 -DE/DX = 0.0 ! ! A14 A(1,2,19) 125.9077 -DE/DX = 0.0 ! ! A15 A(3,2,7) 119.961 -DE/DX = 0.0 ! ! A16 A(3,2,17) 123.7381 -DE/DX = 0.0 ! ! A17 A(3,2,19) 78.3778 -DE/DX = 0.0 ! ! A18 A(7,2,17) 81.6429 -DE/DX = 0.0 ! ! A19 A(7,2,19) 85.7038 -DE/DX = 0.0 ! ! A20 A(17,2,19) 50.1588 -DE/DX = 0.0 ! ! A21 A(2,3,4) 118.2151 -DE/DX = 0.0 ! ! A22 A(2,3,14) 120.7143 -DE/DX = 0.0 ! ! A23 A(4,3,14) 120.346 -DE/DX = 0.0 ! ! A24 A(4,3,15) 90.1274 -DE/DX = 0.0 ! ! A25 A(14,3,15) 118.7294 -DE/DX = 0.0 ! ! A26 A(3,4,5) 118.218 -DE/DX = 0.0 ! ! A27 A(3,4,10) 120.344 -DE/DX = 0.0 ! ! A28 A(3,4,16) 90.1135 -DE/DX = 0.0 ! ! A29 A(5,4,10) 120.713 -DE/DX = 0.0 ! ! A30 A(10,4,16) 118.7298 -DE/DX = 0.0 ! ! A31 A(4,5,6) 119.9229 -DE/DX = 0.0 ! ! A32 A(4,5,11) 119.9628 -DE/DX = 0.0 ! ! A33 A(4,5,18) 123.7177 -DE/DX = 0.0 ! ! A34 A(4,5,20) 78.3694 -DE/DX = 0.0 ! ! A35 A(6,5,11) 116.2557 -DE/DX = 0.0 ! ! A36 A(6,5,20) 125.8728 -DE/DX = 0.0 ! ! A37 A(11,5,18) 81.644 -DE/DX = 0.0 ! ! A38 A(11,5,20) 85.7027 -DE/DX = 0.0 ! ! A39 A(18,5,20) 50.1469 -DE/DX = 0.0 ! ! A40 A(1,6,5) 113.5606 -DE/DX = 0.0 ! ! A41 A(1,6,12) 109.9389 -DE/DX = 0.0 ! ! A42 A(1,6,13) 109.1126 -DE/DX = 0.0 ! ! A43 A(1,6,16) 88.8056 -DE/DX = 0.0 ! ! A44 A(1,6,18) 102.7472 -DE/DX = 0.0 ! ! A45 A(5,6,12) 110.0689 -DE/DX = 0.0 ! ! A46 A(5,6,13) 107.4462 -DE/DX = 0.0 ! ! A47 A(12,6,13) 106.4332 -DE/DX = 0.0 ! ! A48 A(12,6,18) 55.5057 -DE/DX = 0.0 ! ! A49 A(13,6,16) 158.0934 -DE/DX = 0.0 ! ! A50 A(13,6,18) 147.5943 -DE/DX = 0.0 ! ! A51 A(1,15,3) 54.7017 -DE/DX = 0.0 ! ! A52 A(1,15,7) 49.3087 -DE/DX = 0.0 ! ! A53 A(1,15,16) 91.2076 -DE/DX = 0.0 ! ! A54 A(1,15,19) 132.8194 -DE/DX = 0.0 ! ! A55 A(2,15,9) 50.7255 -DE/DX = 0.0 ! ! A56 A(2,15,16) 107.5824 -DE/DX = 0.0 ! ! A57 A(3,15,7) 48.4499 -DE/DX = 0.0 ! ! A58 A(3,15,9) 77.3474 -DE/DX = 0.0 ! ! A59 A(3,15,16) 89.8843 -DE/DX = 0.0 ! ! A60 A(3,15,17) 119.224 -DE/DX = 0.0 ! ! A61 A(3,15,19) 81.5675 -DE/DX = 0.0 ! ! A62 A(7,15,9) 56.2992 -DE/DX = 0.0 ! ! A63 A(7,15,16) 132.7998 -DE/DX = 0.0 ! ! A64 A(7,15,17) 73.9002 -DE/DX = 0.0 ! ! A65 A(7,15,19) 89.8442 -DE/DX = 0.0 ! ! A66 A(9,15,16) 99.3184 -DE/DX = 0.0 ! ! A67 A(9,15,17) 52.5349 -DE/DX = 0.0 ! ! A68 A(9,15,19) 146.0496 -DE/DX = 0.0 ! ! A69 A(16,15,17) 126.1557 -DE/DX = 0.0 ! ! A70 A(16,15,19) 106.9924 -DE/DX = 0.0 ! ! A71 A(17,15,19) 120.5187 -DE/DX = 0.0 ! ! A72 A(4,16,6) 54.7039 -DE/DX = 0.0 ! ! A73 A(4,16,11) 48.4461 -DE/DX = 0.0 ! ! A74 A(4,16,12) 77.3583 -DE/DX = 0.0 ! ! A75 A(4,16,15) 89.8747 -DE/DX = 0.0 ! ! A76 A(4,16,18) 119.2284 -DE/DX = 0.0 ! ! A77 A(4,16,20) 81.5699 -DE/DX = 0.0 ! ! A78 A(5,16,12) 50.7396 -DE/DX = 0.0 ! ! A79 A(5,16,15) 107.5721 -DE/DX = 0.0 ! ! A80 A(6,16,11) 49.3089 -DE/DX = 0.0 ! ! A81 A(6,16,15) 91.1974 -DE/DX = 0.0 ! ! A82 A(6,16,20) 132.8242 -DE/DX = 0.0 ! ! A83 A(11,16,12) 56.315 -DE/DX = 0.0 ! ! A84 A(11,16,15) 132.7856 -DE/DX = 0.0 ! ! A85 A(11,16,18) 73.9065 -DE/DX = 0.0 ! ! A86 A(11,16,20) 89.8461 -DE/DX = 0.0 ! ! A87 A(12,16,15) 99.301 -DE/DX = 0.0 ! ! A88 A(12,16,18) 52.5389 -DE/DX = 0.0 ! ! A89 A(12,16,20) 146.0668 -DE/DX = 0.0 ! ! A90 A(15,16,18) 126.1598 -DE/DX = 0.0 ! ! A91 A(15,16,20) 106.9952 -DE/DX = 0.0 ! ! A92 A(18,16,20) 120.5131 -DE/DX = 0.0 ! ! A93 A(2,19,22) 105.7613 -DE/DX = 0.0 ! ! A94 A(2,19,23) 118.5127 -DE/DX = 0.0 ! ! A95 A(15,19,22) 134.742 -DE/DX = 0.0 ! ! A96 A(15,19,23) 109.0265 -DE/DX = 0.0 ! ! A97 A(22,19,23) 116.2291 -DE/DX = 0.0 ! ! A98 A(5,20,21) 105.7649 -DE/DX = 0.0 ! ! A99 A(5,20,23) 118.5086 -DE/DX = 0.0 ! ! A100 A(16,20,21) 134.7493 -DE/DX = 0.0 ! ! A101 A(16,20,23) 109.0238 -DE/DX = 0.0 ! ! A102 A(21,20,23) 116.2245 -DE/DX = 0.0 ! ! A103 A(19,23,20) 107.9593 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2529 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 169.907 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 65.1978 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 88.4853 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -69.3547 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -174.064 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -155.9918 -DE/DX = 0.0 ! ! D8 D(9,1,2,7) 46.1681 -DE/DX = 0.0 ! ! D9 D(9,1,2,19) -58.5412 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0438 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -123.7647 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) 119.8632 -DE/DX = 0.0 ! ! D13 D(2,1,6,16) -47.2746 -DE/DX = 0.0 ! ! D14 D(2,1,6,18) -66.1488 -DE/DX = 0.0 ! ! D15 D(8,1,6,5) -119.7742 -DE/DX = 0.0 ! ! D16 D(8,1,6,12) 116.4174 -DE/DX = 0.0 ! ! D17 D(8,1,6,13) 0.0452 -DE/DX = 0.0 ! ! D18 D(8,1,6,16) -167.0925 -DE/DX = 0.0 ! ! D19 D(8,1,6,18) 174.0332 -DE/DX = 0.0 ! ! D20 D(9,1,6,5) 123.8465 -DE/DX = 0.0 ! ! D21 D(9,1,6,12) 0.0381 -DE/DX = 0.0 ! ! D22 D(9,1,6,13) -116.3341 -DE/DX = 0.0 ! ! D23 D(9,1,6,16) 76.5282 -DE/DX = 0.0 ! ! D24 D(9,1,6,18) 57.6539 -DE/DX = 0.0 ! ! D25 D(15,1,6,5) 47.3233 -DE/DX = 0.0 ! ! D26 D(15,1,6,12) -76.4852 -DE/DX = 0.0 ! ! D27 D(15,1,6,13) 167.1427 -DE/DX = 0.0 ! ! D28 D(15,1,6,16) 0.0049 -DE/DX = 0.0 ! ! D29 D(15,1,6,18) -18.8693 -DE/DX = 0.0 ! ! D30 D(17,1,6,5) 66.201 -DE/DX = 0.0 ! ! D31 D(17,1,6,12) -57.6075 -DE/DX = 0.0 ! ! D32 D(17,1,6,13) -173.9796 -DE/DX = 0.0 ! ! D33 D(17,1,6,16) 18.8826 -DE/DX = 0.0 ! ! D34 D(17,1,6,18) 0.0084 -DE/DX = 0.0 ! ! D35 D(6,1,15,3) -89.0126 -DE/DX = 0.0 ! ! D36 D(6,1,15,7) -151.4302 -DE/DX = 0.0 ! ! D37 D(6,1,15,16) -0.0096 -DE/DX = 0.0 ! ! D38 D(6,1,15,19) -114.7209 -DE/DX = 0.0 ! ! D39 D(8,1,15,3) 56.5258 -DE/DX = 0.0 ! ! D40 D(8,1,15,7) -5.8917 -DE/DX = 0.0 ! ! D41 D(8,1,15,16) 145.5289 -DE/DX = 0.0 ! ! D42 D(8,1,15,19) 30.8176 -DE/DX = 0.0 ! ! D43 D(1,2,3,4) 33.6961 -DE/DX = 0.0 ! ! D44 D(1,2,3,14) -156.0224 -DE/DX = 0.0 ! ! D45 D(7,2,3,4) -169.2886 -DE/DX = 0.0 ! ! D46 D(7,2,3,14) 0.9929 -DE/DX = 0.0 ! ! D47 D(17,2,3,4) -68.729 -DE/DX = 0.0 ! ! D48 D(17,2,3,14) 101.5524 -DE/DX = 0.0 ! ! D49 D(19,2,3,4) -91.2256 -DE/DX = 0.0 ! ! D50 D(19,2,3,14) 79.0558 -DE/DX = 0.0 ! ! D51 D(15,2,17,1) 115.2504 -DE/DX = 0.0 ! ! D52 D(1,2,19,22) 142.6829 -DE/DX = 0.0 ! ! D53 D(1,2,19,23) -84.7898 -DE/DX = 0.0 ! ! D54 D(3,2,19,22) -98.6512 -DE/DX = 0.0 ! ! D55 D(3,2,19,23) 33.8761 -DE/DX = 0.0 ! ! D56 D(7,2,19,22) 23.1351 -DE/DX = 0.0 ! ! D57 D(7,2,19,23) 155.6623 -DE/DX = 0.0 ! ! D58 D(17,2,19,22) 105.8305 -DE/DX = 0.0 ! ! D59 D(17,2,19,23) -121.6422 -DE/DX = 0.0 ! ! D60 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D61 D(2,3,4,10) 170.3117 -DE/DX = 0.0 ! ! D62 D(2,3,4,16) 46.3842 -DE/DX = 0.0 ! ! D63 D(14,3,4,5) -170.3216 -DE/DX = 0.0 ! ! D64 D(14,3,4,10) -0.0069 -DE/DX = 0.0 ! ! D65 D(14,3,4,16) -123.9344 -DE/DX = 0.0 ! ! D66 D(15,3,4,5) -46.384 -DE/DX = 0.0 ! ! D67 D(15,3,4,10) 123.9308 -DE/DX = 0.0 ! ! D68 D(15,3,4,16) 0.0033 -DE/DX = 0.0 ! ! D69 D(4,3,15,1) 91.5553 -DE/DX = 0.0 ! ! D70 D(4,3,15,7) 155.4543 -DE/DX = 0.0 ! ! D71 D(4,3,15,9) 99.5725 -DE/DX = 0.0 ! ! D72 D(4,3,15,16) -0.0063 -DE/DX = 0.0 ! ! D73 D(4,3,15,17) 132.4401 -DE/DX = 0.0 ! ! D74 D(4,3,15,19) -107.2081 -DE/DX = 0.0 ! ! D75 D(14,3,15,1) -143.1793 -DE/DX = 0.0 ! ! D76 D(14,3,15,7) -79.2803 -DE/DX = 0.0 ! ! D77 D(14,3,15,9) -135.1621 -DE/DX = 0.0 ! ! D78 D(14,3,15,16) 125.2591 -DE/DX = 0.0 ! ! D79 D(14,3,15,17) -102.2945 -DE/DX = 0.0 ! ! D80 D(14,3,15,19) 18.0573 -DE/DX = 0.0 ! ! D81 D(3,4,5,6) -33.6671 -DE/DX = 0.0 ! ! D82 D(3,4,5,11) 169.2661 -DE/DX = 0.0 ! ! D83 D(3,4,5,18) 68.7181 -DE/DX = 0.0 ! ! D84 D(3,4,5,20) 91.2104 -DE/DX = 0.0 ! ! D85 D(10,4,5,6) 156.0554 -DE/DX = 0.0 ! ! D86 D(10,4,5,11) -1.0115 -DE/DX = 0.0 ! ! D87 D(10,4,5,18) -101.5595 -DE/DX = 0.0 ! ! D88 D(10,4,5,20) -79.0671 -DE/DX = 0.0 ! ! D89 D(3,4,16,6) -91.5621 -DE/DX = 0.0 ! ! D90 D(3,4,16,11) -155.4613 -DE/DX = 0.0 ! ! D91 D(3,4,16,12) -99.569 -DE/DX = 0.0 ! ! D92 D(3,4,16,15) -0.0063 -DE/DX = 0.0 ! ! D93 D(3,4,16,18) -132.4528 -DE/DX = 0.0 ! ! D94 D(3,4,16,20) 107.1998 -DE/DX = 0.0 ! ! D95 D(10,4,16,6) 143.1841 -DE/DX = 0.0 ! ! D96 D(10,4,16,11) 79.2849 -DE/DX = 0.0 ! ! D97 D(10,4,16,12) 135.1772 -DE/DX = 0.0 ! ! D98 D(10,4,16,15) -125.2601 -DE/DX = 0.0 ! ! D99 D(10,4,16,18) 102.2934 -DE/DX = 0.0 ! ! D100 D(10,4,16,20) -18.054 -DE/DX = 0.0 ! ! D101 D(4,5,6,1) 32.179 -DE/DX = 0.0 ! ! D102 D(4,5,6,12) 155.9167 -DE/DX = 0.0 ! ! D103 D(4,5,6,13) -88.5827 -DE/DX = 0.0 ! ! D104 D(11,5,6,1) -169.9327 -DE/DX = 0.0 ! ! D105 D(11,5,6,12) -46.195 -DE/DX = 0.0 ! ! D106 D(11,5,6,13) 69.3055 -DE/DX = 0.0 ! ! D107 D(20,5,6,1) -65.2421 -DE/DX = 0.0 ! ! D108 D(20,5,6,12) 58.4956 -DE/DX = 0.0 ! ! D109 D(20,5,6,13) 173.9962 -DE/DX = 0.0 ! ! D110 D(4,5,20,21) 98.6534 -DE/DX = 0.0 ! ! D111 D(4,5,20,23) -33.8672 -DE/DX = 0.0 ! ! D112 D(6,5,20,21) -142.6832 -DE/DX = 0.0 ! ! D113 D(6,5,20,23) 84.7961 -DE/DX = 0.0 ! ! D114 D(11,5,20,21) -23.1368 -DE/DX = 0.0 ! ! D115 D(11,5,20,23) -155.6575 -DE/DX = 0.0 ! ! D116 D(18,5,20,21) -105.8344 -DE/DX = 0.0 ! ! D117 D(18,5,20,23) 121.645 -DE/DX = 0.0 ! ! D118 D(1,6,16,4) 88.9891 -DE/DX = 0.0 ! ! D119 D(1,6,16,11) 151.4 -DE/DX = 0.0 ! ! D120 D(1,6,16,15) -0.0096 -DE/DX = 0.0 ! ! D121 D(1,6,16,20) 114.6974 -DE/DX = 0.0 ! ! D122 D(13,6,16,4) -56.6944 -DE/DX = 0.0 ! ! D123 D(13,6,16,11) 5.7164 -DE/DX = 0.0 ! ! D124 D(13,6,16,15) -145.6931 -DE/DX = 0.0 ! ! D125 D(13,6,16,20) -30.9861 -DE/DX = 0.0 ! ! D126 D(16,6,18,5) 55.4887 -DE/DX = 0.0 ! ! D127 D(1,15,16,4) -54.6864 -DE/DX = 0.0 ! ! D128 D(1,15,16,5) -29.1459 -DE/DX = 0.0 ! ! D129 D(1,15,16,6) 0.0053 -DE/DX = 0.0 ! ! D130 D(1,15,16,11) -29.6258 -DE/DX = 0.0 ! ! D131 D(1,15,16,12) 22.4796 -DE/DX = 0.0 ! ! D132 D(1,15,16,18) 72.4126 -DE/DX = 0.0 ! ! D133 D(1,15,16,20) -135.8296 -DE/DX = 0.0 ! ! D134 D(2,15,16,4) -25.5377 -DE/DX = 0.0 ! ! D135 D(2,15,16,5) 0.0028 -DE/DX = 0.0 ! ! D136 D(2,15,16,6) 29.154 -DE/DX = 0.0 ! ! D137 D(2,15,16,11) -0.4771 -DE/DX = 0.0 ! ! D138 D(2,15,16,12) 51.6282 -DE/DX = 0.0 ! ! D139 D(2,15,16,18) 101.5613 -DE/DX = 0.0 ! ! D140 D(2,15,16,20) -106.6809 -DE/DX = 0.0 ! ! D141 D(3,15,16,4) 0.0032 -DE/DX = 0.0 ! ! D142 D(3,15,16,5) 25.5437 -DE/DX = 0.0 ! ! D143 D(3,15,16,6) 54.6949 -DE/DX = 0.0 ! ! D144 D(3,15,16,11) 25.0638 -DE/DX = 0.0 ! ! D145 D(3,15,16,12) 77.1692 -DE/DX = 0.0 ! ! D146 D(3,15,16,18) 127.1022 -DE/DX = 0.0 ! ! D147 D(3,15,16,20) -81.14 -DE/DX = 0.0 ! ! D148 D(7,15,16,4) -25.0594 -DE/DX = 0.0 ! ! D149 D(7,15,16,5) 0.4811 -DE/DX = 0.0 ! ! D150 D(7,15,16,6) 29.6323 -DE/DX = 0.0 ! ! D151 D(7,15,16,11) 0.0012 -DE/DX = 0.0 ! ! D152 D(7,15,16,12) 52.1065 -DE/DX = 0.0 ! ! D153 D(7,15,16,18) 102.0396 -DE/DX = 0.0 ! ! D154 D(7,15,16,20) -106.2026 -DE/DX = 0.0 ! ! D155 D(9,15,16,4) -77.1526 -DE/DX = 0.0 ! ! D156 D(9,15,16,5) -51.6121 -DE/DX = 0.0 ! ! D157 D(9,15,16,6) -22.4609 -DE/DX = 0.0 ! ! D158 D(9,15,16,11) -52.092 -DE/DX = 0.0 ! ! D159 D(9,15,16,12) 0.0133 -DE/DX = 0.0 ! ! D160 D(9,15,16,18) 49.9464 -DE/DX = 0.0 ! ! D161 D(9,15,16,20) -158.2958 -DE/DX = 0.0 ! ! D162 D(17,15,16,4) -127.0963 -DE/DX = 0.0 ! ! D163 D(17,15,16,5) -101.5558 -DE/DX = 0.0 ! ! D164 D(17,15,16,6) -72.4046 -DE/DX = 0.0 ! ! D165 D(17,15,16,11) -102.0357 -DE/DX = 0.0 ! ! D166 D(17,15,16,12) -49.9304 -DE/DX = 0.0 ! ! D167 D(17,15,16,18) 0.0027 -DE/DX = 0.0 ! ! D168 D(17,15,16,20) 151.7605 -DE/DX = 0.0 ! ! D169 D(19,15,16,4) 81.147 -DE/DX = 0.0 ! ! D170 D(19,15,16,5) 106.6875 -DE/DX = 0.0 ! ! D171 D(19,15,16,6) 135.8387 -DE/DX = 0.0 ! ! D172 D(19,15,16,11) 106.2076 -DE/DX = 0.0 ! ! D173 D(19,15,16,12) 158.3129 -DE/DX = 0.0 ! ! D174 D(19,15,16,18) -151.754 -DE/DX = 0.0 ! ! D175 D(19,15,16,20) 0.0038 -DE/DX = 0.0 ! ! D176 D(1,15,19,22) -72.6807 -DE/DX = 0.0 ! ! D177 D(1,15,19,23) 107.9226 -DE/DX = 0.0 ! ! D178 D(3,15,19,22) -93.6525 -DE/DX = 0.0 ! ! D179 D(3,15,19,23) 86.9508 -DE/DX = 0.0 ! ! D180 D(7,15,19,22) -45.729 -DE/DX = 0.0 ! ! D181 D(7,15,19,23) 134.8743 -DE/DX = 0.0 ! ! D182 D(9,15,19,22) -41.7275 -DE/DX = 0.0 ! ! D183 D(9,15,19,23) 138.8758 -DE/DX = 0.0 ! ! D184 D(16,15,19,22) 179.0664 -DE/DX = 0.0 ! ! D185 D(16,15,19,23) -0.3302 -DE/DX = 0.0 ! ! D186 D(17,15,19,22) 25.3956 -DE/DX = 0.0 ! ! D187 D(17,15,19,23) -154.0011 -DE/DX = 0.0 ! ! D188 D(4,16,20,21) 93.6568 -DE/DX = 0.0 ! ! D189 D(4,16,20,23) -86.9474 -DE/DX = 0.0 ! ! D190 D(6,16,20,21) 72.6845 -DE/DX = 0.0 ! ! D191 D(6,16,20,23) -107.9197 -DE/DX = 0.0 ! ! D192 D(11,16,20,21) 45.7373 -DE/DX = 0.0 ! ! D193 D(11,16,20,23) -134.8669 -DE/DX = 0.0 ! ! D194 D(12,16,20,21) 41.7259 -DE/DX = 0.0 ! ! D195 D(12,16,20,23) -138.8784 -DE/DX = 0.0 ! ! D196 D(15,16,20,21) -179.0719 -DE/DX = 0.0 ! ! D197 D(15,16,20,23) 0.3238 -DE/DX = 0.0 ! ! D198 D(18,16,20,21) -25.397 -DE/DX = 0.0 ! ! D199 D(18,16,20,23) 153.9988 -DE/DX = 0.0 ! ! D200 D(2,19,23,20) 53.2578 -DE/DX = 0.0 ! ! D201 D(15,19,23,20) 0.533 -DE/DX = 0.0 ! ! D202 D(22,19,23,20) -178.9893 -DE/DX = 0.0 ! ! D203 D(5,20,23,19) -53.2598 -DE/DX = 0.0 ! ! D204 D(16,20,23,19) -0.5306 -DE/DX = 0.0 ! ! D205 D(21,20,23,19) 178.991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403637 0.761282 -0.501135 2 6 0 -1.299249 1.357119 0.303233 3 6 0 -0.833676 0.698670 1.439228 4 6 0 -0.833703 -0.698471 1.439482 5 6 0 -1.299383 -1.357423 0.303704 6 6 0 -2.403359 -0.761719 -0.501339 7 1 0 -1.150710 2.444238 0.197360 8 1 0 -3.375009 1.129301 -0.066192 9 1 0 -2.362116 1.144305 -1.555357 10 1 0 -0.330679 -1.254382 2.245339 11 1 0 -1.150552 -2.444586 0.198063 12 1 0 -2.360993 -1.144363 -1.555753 13 1 0 -3.374768 -1.130670 -0.067336 14 1 0 -0.330737 1.254889 2.244925 15 6 0 0.271208 0.704217 -1.031628 16 6 0 0.271439 -0.704307 -1.031571 17 1 0 -0.154117 1.348908 -1.804873 18 1 0 -0.153639 -1.349299 -1.804785 19 6 0 1.466262 1.139658 -0.257038 20 6 0 1.466571 -1.139367 -0.256875 21 8 0 1.951312 -2.219202 0.040549 22 8 0 1.950647 2.219725 0.040152 23 8 0 2.157498 0.000285 0.200053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490538 0.000000 3 C 2.496739 1.393124 0.000000 4 C 2.891638 2.394419 1.397142 0.000000 5 C 2.521122 2.714542 2.394539 1.393222 0.000000 6 C 1.523001 2.521085 2.891789 2.496919 1.490544 7 H 2.211349 1.102316 2.165583 3.394110 3.806053 8 H 1.126134 2.120649 2.984980 3.473621 3.260191 9 H 1.122414 2.151589 3.391498 3.834180 3.293046 10 H 3.987879 3.395562 2.171920 1.100671 2.172315 11 H 3.512363 3.806065 3.394254 2.165741 1.102377 12 H 2.178421 3.292497 3.833977 3.391588 2.151741 13 H 2.170428 3.261011 3.474676 2.985684 2.120451 14 H 3.475833 2.172242 1.100671 2.171942 3.395702 15 C 2.727540 2.162052 2.706645 3.048729 2.915514 16 C 3.096021 2.915174 3.048683 2.706931 2.162637 17 H 2.665591 2.399063 3.377691 3.896080 3.616899 18 H 3.349111 3.616747 3.896184 3.378067 2.399692 19 C 3.896007 2.830061 2.891626 3.398049 3.768108 20 C 4.318639 3.767748 3.397982 2.891933 2.830601 21 O 5.304931 4.839961 4.269244 3.467845 3.373267 22 O 4.623834 3.372704 3.467488 4.269263 4.840263 23 O 4.677044 3.714935 3.312162 3.312360 3.715393 6 7 8 9 10 6 C 0.000000 7 H 3.512188 0.000000 8 H 2.170118 2.597310 0.000000 9 H 2.178436 2.495866 1.801053 0.000000 10 H 3.476055 4.306560 4.504783 4.932112 0.000000 11 H 2.211500 4.888824 4.217904 4.174028 2.506016 12 H 1.122498 4.173277 2.901133 2.288668 4.310752 13 H 1.126108 4.218585 2.259972 2.900894 3.824951 14 H 3.988037 2.505879 3.824216 4.310554 2.509272 15 C 3.095720 2.561237 3.795742 2.720728 3.864827 16 C 2.727451 3.666895 4.194122 3.259959 3.376873 17 H 3.348588 2.490358 3.666795 2.231452 4.817936 18 H 2.665608 4.403823 4.420791 3.340306 4.055103 19 C 4.318436 2.959214 4.845042 4.042540 3.901578 20 C 3.895991 4.460797 5.350151 4.643281 3.082923 21 O 4.623966 5.603107 6.292342 5.697873 3.316544 22 O 5.304677 3.113445 5.437182 4.722510 4.704968 23 O 4.676967 4.113047 5.652804 4.981682 3.456647 11 12 13 14 15 11 H 0.000000 12 H 2.496322 0.000000 13 H 2.596912 1.800920 0.000000 14 H 4.306723 4.931887 4.505949 0.000000 15 C 3.667220 3.258900 4.194021 3.376592 0.000000 16 C 2.561763 2.719947 3.795571 3.864776 1.408524 17 H 4.404002 3.338976 4.420400 4.054737 1.092902 18 H 2.490962 2.230791 3.666361 4.818020 2.234993 19 C 4.461125 4.642337 5.350322 3.082580 1.489212 20 C 2.959713 4.041950 4.845056 3.901510 2.329793 21 O 3.114027 4.722227 5.437249 4.704927 3.538176 22 O 5.603407 5.696862 6.292595 3.316119 2.503197 23 O 4.113465 4.980947 5.653011 3.456421 2.360222 16 17 18 19 20 16 C 0.000000 17 H 2.234902 0.000000 18 H 1.092961 2.698207 0.000000 19 C 2.329745 2.250601 3.348806 0.000000 20 C 1.489219 3.348797 2.250595 2.279024 0.000000 21 O 2.503262 4.535397 2.931349 3.406725 1.220442 22 O 3.538121 2.931292 4.535388 1.220449 3.406766 23 O 2.360205 3.343961 3.343966 1.408868 1.408889 21 22 23 21 O 0.000000 22 O 4.438928 0.000000 23 O 2.234744 2.234786 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.401411 -0.761550 -0.515623 2 6 0 1.302878 -1.357203 0.296858 3 6 0 0.845703 -0.698614 1.436176 4 6 0 0.845881 0.698528 1.436317 5 6 0 1.303304 1.357338 0.297106 6 6 0 2.401294 0.761451 -0.515948 7 1 0 1.153453 -2.444315 0.192163 8 1 0 3.375902 -1.129638 -0.087771 9 1 0 2.352133 -1.144653 -1.569481 10 1 0 0.348828 1.254557 2.245789 11 1 0 1.153818 2.444509 0.192469 12 1 0 2.351250 1.144014 -1.570055 13 1 0 3.375893 1.130334 -0.089098 14 1 0 0.348617 -1.254714 2.245579 15 6 0 -0.277239 -0.704242 -1.026524 16 6 0 -0.277320 0.704283 -1.026580 17 1 0 0.142345 -1.349041 -1.802809 18 1 0 0.142154 1.349166 -1.802938 19 6 0 -1.466637 -1.139493 -0.243171 20 6 0 -1.466704 1.139532 -0.243191 21 8 0 -1.949139 2.219443 0.057685 22 8 0 -1.948949 -2.219484 0.057645 23 8 0 -2.154388 -0.000009 0.218875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577355 0.8583430 0.6511375 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55284 -1.45884 -1.44126 -1.36655 -1.22986 Alpha occ. eigenvalues -- -1.19318 -1.18301 -0.96997 -0.89294 -0.87032 Alpha occ. eigenvalues -- -0.83223 -0.81049 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64372 -0.62924 -0.60027 -0.58565 -0.57160 Alpha occ. eigenvalues -- -0.55238 -0.54621 -0.54053 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.47997 -0.47293 -0.45828 -0.45299 -0.44570 Alpha occ. eigenvalues -- -0.42901 -0.42335 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03567 -0.02016 0.02872 0.05605 0.06853 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10662 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13412 0.13822 0.14167 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15075 0.15206 0.15542 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19773 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083524 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150304 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150378 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861304 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847289 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206794 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207018 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826714 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826707 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678871 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678860 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265257 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265262 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258623 Mulliken atomic charges: 1 1 C -0.140007 2 C -0.083524 3 C -0.150304 4 C -0.150378 5 C -0.083424 6 C -0.140033 7 H 0.138696 8 H 0.099384 9 H 0.090090 10 H 0.152711 11 H 0.138723 12 H 0.090076 13 H 0.099379 14 H 0.152715 15 C -0.206794 16 C -0.207018 17 H 0.173286 18 H 0.173293 19 C 0.321129 20 C 0.321140 21 O -0.265257 22 O -0.265262 23 O -0.258623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049467 2 C 0.055172 3 C 0.002410 4 C 0.002333 5 C 0.055299 6 C 0.049423 15 C -0.033508 16 C -0.033724 19 C 0.321129 20 C 0.321140 21 O -0.265257 22 O -0.265262 23 O -0.258623 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8553 Y= 0.0004 Z= -1.9265 Tot= 6.1641 N-N= 4.686410873827D+02 E-N=-8.394842412356D+02 KE=-4.711778711475D+01 1|1|UNPC-CHWS-265|FTS|RAM1|ZDO|C10H10O3|LKR09|15-Dec-2011|0||# opt=(ts ,modredundant,noeigen) freq am1 geom=connectivity||Endo frozen opt & f req CORR||0,1|C,-2.403637147,0.7612819835,-0.5011354586|C,-1.299249082 8,1.3571185562,0.3032333457|C,-0.8336757723,0.6986703797,1.4392276662| C,-0.8337031296,-0.6984713308,1.439482358|C,-1.2993830822,-1.357422947 3,0.303704068|C,-2.4033594467,-0.7617189042,-0.5013385455|H,-1.1507100 731,2.444237676,0.197360186|H,-3.3750086839,1.129301434,-0.0661915521| H,-2.3621158045,1.1443050549,-1.5553571597|H,-0.3306787905,-1.25438223 48,2.2453392881|H,-1.1505517481,-2.4445864583,0.1980633505|H,-2.360992 8375,-1.1443625282,-1.555753186|H,-3.3747682677,-1.1306699721,-0.06733 59909|H,-0.3307367257,1.2548892742,2.2449251908|C,0.2712076904,0.70421 66875,-1.0316277163|C,0.2714388108,-0.7043074648,-1.0315709398|H,-0.15 41169514,1.3489080206,-1.8048725507|H,-0.1536385793,-1.3492986682,-1.8 047852091|C,1.4662619198,1.1396577388,-0.257037523|C,1.4665714947,-1.1 393667059,-0.2568746876|O,1.9513118688,-2.2192024096,0.0405485144|O,1. 9506473881,2.2197252099,0.0401518919|O,2.1574981601,0.0002852789,0.200 0528799||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515044|RMSD=5.905e- 009|RMSF=7.367e-005|Dipole=-2.309138,-0.0004523,-0.7410419|PG=C01 [X(C 10H10O3)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:38:13 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; --------------------------- Endo frozen opt & freq CORR --------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\selectivity\CORRECTED\lkr_endo_optfreq_CORR.chk Charge = 0 Multiplicity = 1 C,0,-2.403637147,0.7612819835,-0.5011354586 C,0,-1.2992490828,1.3571185562,0.3032333457 C,0,-0.8336757723,0.6986703797,1.4392276662 C,0,-0.8337031296,-0.6984713308,1.439482358 C,0,-1.2993830822,-1.3574229473,0.303704068 C,0,-2.4033594467,-0.7617189042,-0.5013385455 H,0,-1.1507100731,2.444237676,0.197360186 H,0,-3.3750086839,1.129301434,-0.0661915521 H,0,-2.3621158045,1.1443050549,-1.5553571597 H,0,-0.3306787905,-1.2543822348,2.2453392881 H,0,-1.1505517481,-2.4445864583,0.1980633505 H,0,-2.3609928375,-1.1443625282,-1.555753186 H,0,-3.3747682677,-1.1306699721,-0.0673359909 H,0,-0.3307367257,1.2548892742,2.2449251908 C,0,0.2712076904,0.7042166875,-1.0316277163 C,0,0.2714388108,-0.7043074648,-1.0315709398 H,0,-0.1541169514,1.3489080206,-1.8048725507 H,0,-0.1536385793,-1.3492986682,-1.8047852091 C,0,1.4662619198,1.1396577388,-0.257037523 C,0,1.4665714947,-1.1393667059,-0.2568746876 O,0,1.9513118688,-2.2192024096,0.0405485144 O,0,1.9506473881,2.2197252099,0.0401518919 O,0,2.1574981601,0.0002852789,0.2000528799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.1224 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7275 calculate D2E/DX2 analytically ! ! R6 R(1,17) 2.6656 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(2,7) 1.1023 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.1621 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.3991 calculate D2E/DX2 analytically ! ! R11 R(2,19) 2.8301 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.3971 calculate D2E/DX2 analytically ! ! R13 R(3,14) 1.1007 calculate D2E/DX2 analytically ! ! R14 R(3,15) 2.7066 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.1007 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7069 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.1626 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.3997 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.8306 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1225 calculate D2E/DX2 analytically ! ! R24 R(6,13) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(6,16) 2.7275 calculate D2E/DX2 analytically ! ! R26 R(6,18) 2.6656 calculate D2E/DX2 analytically ! ! R27 R(7,15) 2.5612 calculate D2E/DX2 analytically ! ! R28 R(9,15) 2.7207 calculate D2E/DX2 analytically ! ! R29 R(11,16) 2.5618 calculate D2E/DX2 analytically ! ! R30 R(12,16) 2.7199 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.0929 calculate D2E/DX2 analytically ! ! R33 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.093 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.4892 calculate D2E/DX2 analytically ! ! R36 R(19,22) 1.2204 calculate D2E/DX2 analytically ! ! R37 R(19,23) 1.4089 calculate D2E/DX2 analytically ! ! R38 R(20,21) 1.2204 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.4089 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5584 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.4602 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.0623 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.0873 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 109.945 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 88.7894 calculate D2E/DX2 analytically ! ! A7 A(6,1,17) 102.7225 calculate D2E/DX2 analytically ! ! A8 A(8,1,9) 106.4484 calculate D2E/DX2 analytically ! ! A9 A(8,1,15) 158.1043 calculate D2E/DX2 analytically ! ! A10 A(8,1,17) 147.6499 calculate D2E/DX2 analytically ! ! A11 A(9,1,17) 55.5401 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 119.9157 calculate D2E/DX2 analytically ! ! A13 A(1,2,7) 116.2472 calculate D2E/DX2 analytically ! ! A14 A(1,2,19) 125.9077 calculate D2E/DX2 analytically ! ! A15 A(3,2,7) 119.961 calculate D2E/DX2 analytically ! ! A16 A(3,2,17) 123.7381 calculate D2E/DX2 analytically ! ! A17 A(3,2,19) 78.3778 calculate D2E/DX2 analytically ! ! A18 A(7,2,17) 81.6429 calculate D2E/DX2 analytically ! ! A19 A(7,2,19) 85.7038 calculate D2E/DX2 analytically ! ! A20 A(17,2,19) 50.1588 calculate D2E/DX2 analytically ! ! A21 A(2,3,4) 118.2151 calculate D2E/DX2 analytically ! ! A22 A(2,3,14) 120.7143 calculate D2E/DX2 analytically ! ! A23 A(4,3,14) 120.346 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 90.1274 calculate D2E/DX2 analytically ! ! A25 A(14,3,15) 118.7294 calculate D2E/DX2 analytically ! ! A26 A(3,4,5) 118.218 calculate D2E/DX2 analytically ! ! A27 A(3,4,10) 120.344 calculate D2E/DX2 analytically ! ! A28 A(3,4,16) 90.1135 calculate D2E/DX2 analytically ! ! A29 A(5,4,10) 120.713 calculate D2E/DX2 analytically ! ! A30 A(10,4,16) 118.7298 calculate D2E/DX2 analytically ! ! A31 A(4,5,6) 119.9229 calculate D2E/DX2 analytically ! ! A32 A(4,5,11) 119.9628 calculate D2E/DX2 analytically ! ! A33 A(4,5,18) 123.7177 calculate D2E/DX2 analytically ! ! A34 A(4,5,20) 78.3694 calculate D2E/DX2 analytically ! ! A35 A(6,5,11) 116.2557 calculate D2E/DX2 analytically ! ! A36 A(6,5,20) 125.8728 calculate D2E/DX2 analytically ! ! A37 A(11,5,18) 81.644 calculate D2E/DX2 analytically ! ! A38 A(11,5,20) 85.7027 calculate D2E/DX2 analytically ! ! A39 A(18,5,20) 50.1469 calculate D2E/DX2 analytically ! ! A40 A(1,6,5) 113.5606 calculate D2E/DX2 analytically ! ! A41 A(1,6,12) 109.9389 calculate D2E/DX2 analytically ! ! A42 A(1,6,13) 109.1126 calculate D2E/DX2 analytically ! ! A43 A(1,6,16) 88.8056 calculate D2E/DX2 analytically ! ! A44 A(1,6,18) 102.7472 calculate D2E/DX2 analytically ! ! A45 A(5,6,12) 110.0689 calculate D2E/DX2 analytically ! ! A46 A(5,6,13) 107.4462 calculate D2E/DX2 analytically ! ! A47 A(12,6,13) 106.4332 calculate D2E/DX2 analytically ! ! A48 A(12,6,18) 55.5057 calculate D2E/DX2 analytically ! ! A49 A(13,6,16) 158.0934 calculate D2E/DX2 analytically ! ! A50 A(13,6,18) 147.5943 calculate D2E/DX2 analytically ! ! A51 A(1,15,3) 54.7017 calculate D2E/DX2 analytically ! ! A52 A(1,15,7) 49.3087 calculate D2E/DX2 analytically ! ! A53 A(1,15,16) 91.2076 calculate D2E/DX2 analytically ! ! A54 A(1,15,19) 132.8194 calculate D2E/DX2 analytically ! ! A55 A(2,15,9) 50.7255 calculate D2E/DX2 analytically ! ! A56 A(2,15,16) 107.5824 calculate D2E/DX2 analytically ! ! A57 A(3,15,7) 48.4499 calculate D2E/DX2 analytically ! ! A58 A(3,15,9) 77.3474 calculate D2E/DX2 analytically ! ! A59 A(3,15,16) 89.8843 calculate D2E/DX2 analytically ! ! A60 A(3,15,17) 119.224 calculate D2E/DX2 analytically ! ! A61 A(3,15,19) 81.5675 calculate D2E/DX2 analytically ! ! A62 A(7,15,9) 56.2992 calculate D2E/DX2 analytically ! ! A63 A(7,15,16) 132.7998 calculate D2E/DX2 analytically ! ! A64 A(7,15,17) 73.9002 calculate D2E/DX2 analytically ! ! A65 A(7,15,19) 89.8442 calculate D2E/DX2 analytically ! ! A66 A(9,15,16) 99.3184 calculate D2E/DX2 analytically ! ! A67 A(9,15,17) 52.5349 calculate D2E/DX2 analytically ! ! A68 A(9,15,19) 146.0496 calculate D2E/DX2 analytically ! ! A69 A(16,15,17) 126.1557 calculate D2E/DX2 analytically ! ! A70 A(16,15,19) 106.9924 calculate D2E/DX2 analytically ! ! A71 A(17,15,19) 120.5187 calculate D2E/DX2 analytically ! ! A72 A(4,16,6) 54.7039 calculate D2E/DX2 analytically ! ! A73 A(4,16,11) 48.4461 calculate D2E/DX2 analytically ! ! A74 A(4,16,12) 77.3583 calculate D2E/DX2 analytically ! ! A75 A(4,16,15) 89.8747 calculate D2E/DX2 analytically ! ! A76 A(4,16,18) 119.2284 calculate D2E/DX2 analytically ! ! A77 A(4,16,20) 81.5699 calculate D2E/DX2 analytically ! ! A78 A(5,16,12) 50.7396 calculate D2E/DX2 analytically ! ! A79 A(5,16,15) 107.5721 calculate D2E/DX2 analytically ! ! A80 A(6,16,11) 49.3089 calculate D2E/DX2 analytically ! ! A81 A(6,16,15) 91.1974 calculate D2E/DX2 analytically ! ! A82 A(6,16,20) 132.8242 calculate D2E/DX2 analytically ! ! A83 A(11,16,12) 56.315 calculate D2E/DX2 analytically ! ! A84 A(11,16,15) 132.7856 calculate D2E/DX2 analytically ! ! A85 A(11,16,18) 73.9065 calculate D2E/DX2 analytically ! ! A86 A(11,16,20) 89.8461 calculate D2E/DX2 analytically ! ! A87 A(12,16,15) 99.301 calculate D2E/DX2 analytically ! ! A88 A(12,16,18) 52.5389 calculate D2E/DX2 analytically ! ! A89 A(12,16,20) 146.0668 calculate D2E/DX2 analytically ! ! A90 A(15,16,18) 126.1598 calculate D2E/DX2 analytically ! ! A91 A(15,16,20) 106.9952 calculate D2E/DX2 analytically ! ! A92 A(18,16,20) 120.5131 calculate D2E/DX2 analytically ! ! A93 A(2,19,22) 105.7613 calculate D2E/DX2 analytically ! ! A94 A(2,19,23) 118.5127 calculate D2E/DX2 analytically ! ! A95 A(15,19,22) 134.742 calculate D2E/DX2 analytically ! ! A96 A(15,19,23) 109.0265 calculate D2E/DX2 analytically ! ! A97 A(22,19,23) 116.2291 calculate D2E/DX2 analytically ! ! A98 A(5,20,21) 105.7649 calculate D2E/DX2 analytically ! ! A99 A(5,20,23) 118.5086 calculate D2E/DX2 analytically ! ! A100 A(16,20,21) 134.7493 calculate D2E/DX2 analytically ! ! A101 A(16,20,23) 109.0238 calculate D2E/DX2 analytically ! ! A102 A(21,20,23) 116.2245 calculate D2E/DX2 analytically ! ! A103 A(19,23,20) 107.9593 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.2529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 169.907 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 65.1978 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 88.4853 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,7) -69.3547 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -174.064 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -155.9918 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,7) 46.1681 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,19) -58.5412 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0438 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -123.7647 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) 119.8632 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,16) -47.2746 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,18) -66.1488 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,5) -119.7742 calculate D2E/DX2 analytically ! ! D16 D(8,1,6,12) 116.4174 calculate D2E/DX2 analytically ! ! D17 D(8,1,6,13) 0.0452 calculate D2E/DX2 analytically ! ! D18 D(8,1,6,16) -167.0925 calculate D2E/DX2 analytically ! ! D19 D(8,1,6,18) 174.0332 calculate D2E/DX2 analytically ! ! D20 D(9,1,6,5) 123.8465 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,12) 0.0381 calculate D2E/DX2 analytically ! ! D22 D(9,1,6,13) -116.3341 calculate D2E/DX2 analytically ! ! D23 D(9,1,6,16) 76.5282 calculate D2E/DX2 analytically ! ! D24 D(9,1,6,18) 57.6539 calculate D2E/DX2 analytically ! ! D25 D(15,1,6,5) 47.3233 calculate D2E/DX2 analytically ! ! D26 D(15,1,6,12) -76.4852 calculate D2E/DX2 analytically ! ! D27 D(15,1,6,13) 167.1427 calculate D2E/DX2 analytically ! ! D28 D(15,1,6,16) 0.0049 calculate D2E/DX2 analytically ! ! D29 D(15,1,6,18) -18.8693 calculate D2E/DX2 analytically ! ! D30 D(17,1,6,5) 66.201 calculate D2E/DX2 analytically ! ! D31 D(17,1,6,12) -57.6075 calculate D2E/DX2 analytically ! ! D32 D(17,1,6,13) -173.9796 calculate D2E/DX2 analytically ! ! D33 D(17,1,6,16) 18.8826 calculate D2E/DX2 analytically ! ! D34 D(17,1,6,18) 0.0084 calculate D2E/DX2 analytically ! ! D35 D(6,1,15,3) -89.0126 calculate D2E/DX2 analytically ! ! D36 D(6,1,15,7) -151.4302 calculate D2E/DX2 analytically ! ! D37 D(6,1,15,16) -0.0096 calculate D2E/DX2 analytically ! ! D38 D(6,1,15,19) -114.7209 calculate D2E/DX2 analytically ! ! D39 D(8,1,15,3) 56.5258 calculate D2E/DX2 analytically ! ! D40 D(8,1,15,7) -5.8917 calculate D2E/DX2 analytically ! ! D41 D(8,1,15,16) 145.5289 calculate D2E/DX2 analytically ! ! D42 D(8,1,15,19) 30.8176 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,4) 33.6961 calculate D2E/DX2 analytically ! ! D44 D(1,2,3,14) -156.0224 calculate D2E/DX2 analytically ! ! D45 D(7,2,3,4) -169.2886 calculate D2E/DX2 analytically ! ! D46 D(7,2,3,14) 0.9929 calculate D2E/DX2 analytically ! ! D47 D(17,2,3,4) -68.729 calculate D2E/DX2 analytically ! ! D48 D(17,2,3,14) 101.5524 calculate D2E/DX2 analytically ! ! D49 D(19,2,3,4) -91.2256 calculate D2E/DX2 analytically ! ! D50 D(19,2,3,14) 79.0558 calculate D2E/DX2 analytically ! ! D51 D(15,2,17,1) 115.2504 calculate D2E/DX2 analytically ! ! D52 D(1,2,19,22) 142.6829 calculate D2E/DX2 analytically ! ! D53 D(1,2,19,23) -84.7898 calculate D2E/DX2 analytically ! ! D54 D(3,2,19,22) -98.6512 calculate D2E/DX2 analytically ! ! D55 D(3,2,19,23) 33.8761 calculate D2E/DX2 analytically ! ! D56 D(7,2,19,22) 23.1351 calculate D2E/DX2 analytically ! ! D57 D(7,2,19,23) 155.6623 calculate D2E/DX2 analytically ! ! D58 D(17,2,19,22) 105.8305 calculate D2E/DX2 analytically ! ! D59 D(17,2,19,23) -121.6422 calculate D2E/DX2 analytically ! ! D60 D(2,3,4,5) -0.0031 calculate D2E/DX2 analytically ! ! D61 D(2,3,4,10) 170.3117 calculate D2E/DX2 analytically ! ! D62 D(2,3,4,16) 46.3842 calculate D2E/DX2 analytically ! ! D63 D(14,3,4,5) -170.3216 calculate D2E/DX2 analytically ! ! D64 D(14,3,4,10) -0.0069 calculate D2E/DX2 analytically ! ! D65 D(14,3,4,16) -123.9344 calculate D2E/DX2 analytically ! ! D66 D(15,3,4,5) -46.384 calculate D2E/DX2 analytically ! ! D67 D(15,3,4,10) 123.9308 calculate D2E/DX2 analytically ! ! D68 D(15,3,4,16) 0.0033 calculate D2E/DX2 analytically ! ! D69 D(4,3,15,1) 91.5553 calculate D2E/DX2 analytically ! ! D70 D(4,3,15,7) 155.4543 calculate D2E/DX2 analytically ! ! D71 D(4,3,15,9) 99.5725 calculate D2E/DX2 analytically ! ! D72 D(4,3,15,16) -0.0063 calculate D2E/DX2 analytically ! ! D73 D(4,3,15,17) 132.4401 calculate D2E/DX2 analytically ! ! D74 D(4,3,15,19) -107.2081 calculate D2E/DX2 analytically ! ! D75 D(14,3,15,1) -143.1793 calculate D2E/DX2 analytically ! ! D76 D(14,3,15,7) -79.2803 calculate D2E/DX2 analytically ! ! D77 D(14,3,15,9) -135.1621 calculate D2E/DX2 analytically ! ! D78 D(14,3,15,16) 125.2591 calculate D2E/DX2 analytically ! ! D79 D(14,3,15,17) -102.2945 calculate D2E/DX2 analytically ! ! D80 D(14,3,15,19) 18.0573 calculate D2E/DX2 analytically ! ! D81 D(3,4,5,6) -33.6671 calculate D2E/DX2 analytically ! ! D82 D(3,4,5,11) 169.2661 calculate D2E/DX2 analytically ! ! D83 D(3,4,5,18) 68.7181 calculate D2E/DX2 analytically ! ! D84 D(3,4,5,20) 91.2104 calculate D2E/DX2 analytically ! ! D85 D(10,4,5,6) 156.0554 calculate D2E/DX2 analytically ! ! D86 D(10,4,5,11) -1.0115 calculate D2E/DX2 analytically ! ! D87 D(10,4,5,18) -101.5595 calculate D2E/DX2 analytically ! ! D88 D(10,4,5,20) -79.0671 calculate D2E/DX2 analytically ! ! D89 D(3,4,16,6) -91.5621 calculate D2E/DX2 analytically ! ! D90 D(3,4,16,11) -155.4613 calculate D2E/DX2 analytically ! ! D91 D(3,4,16,12) -99.569 calculate D2E/DX2 analytically ! ! D92 D(3,4,16,15) -0.0063 calculate D2E/DX2 analytically ! ! D93 D(3,4,16,18) -132.4528 calculate D2E/DX2 analytically ! ! D94 D(3,4,16,20) 107.1998 calculate D2E/DX2 analytically ! ! D95 D(10,4,16,6) 143.1841 calculate D2E/DX2 analytically ! ! D96 D(10,4,16,11) 79.2849 calculate D2E/DX2 analytically ! ! D97 D(10,4,16,12) 135.1772 calculate D2E/DX2 analytically ! ! D98 D(10,4,16,15) -125.2601 calculate D2E/DX2 analytically ! ! D99 D(10,4,16,18) 102.2934 calculate D2E/DX2 analytically ! ! D100 D(10,4,16,20) -18.054 calculate D2E/DX2 analytically ! ! D101 D(4,5,6,1) 32.179 calculate D2E/DX2 analytically ! ! D102 D(4,5,6,12) 155.9167 calculate D2E/DX2 analytically ! ! D103 D(4,5,6,13) -88.5827 calculate D2E/DX2 analytically ! ! D104 D(11,5,6,1) -169.9327 calculate D2E/DX2 analytically ! ! D105 D(11,5,6,12) -46.195 calculate D2E/DX2 analytically ! ! D106 D(11,5,6,13) 69.3055 calculate D2E/DX2 analytically ! ! D107 D(20,5,6,1) -65.2421 calculate D2E/DX2 analytically ! ! D108 D(20,5,6,12) 58.4956 calculate D2E/DX2 analytically ! ! D109 D(20,5,6,13) 173.9962 calculate D2E/DX2 analytically ! ! D110 D(4,5,20,21) 98.6534 calculate D2E/DX2 analytically ! ! D111 D(4,5,20,23) -33.8672 calculate D2E/DX2 analytically ! ! D112 D(6,5,20,21) -142.6832 calculate D2E/DX2 analytically ! ! D113 D(6,5,20,23) 84.7961 calculate D2E/DX2 analytically ! ! D114 D(11,5,20,21) -23.1368 calculate D2E/DX2 analytically ! ! D115 D(11,5,20,23) -155.6575 calculate D2E/DX2 analytically ! ! D116 D(18,5,20,21) -105.8344 calculate D2E/DX2 analytically ! ! D117 D(18,5,20,23) 121.645 calculate D2E/DX2 analytically ! ! D118 D(1,6,16,4) 88.9891 calculate D2E/DX2 analytically ! ! D119 D(1,6,16,11) 151.4 calculate D2E/DX2 analytically ! ! D120 D(1,6,16,15) -0.0096 calculate D2E/DX2 analytically ! ! D121 D(1,6,16,20) 114.6974 calculate D2E/DX2 analytically ! ! D122 D(13,6,16,4) -56.6944 calculate D2E/DX2 analytically ! ! D123 D(13,6,16,11) 5.7164 calculate D2E/DX2 analytically ! ! D124 D(13,6,16,15) -145.6931 calculate D2E/DX2 analytically ! ! D125 D(13,6,16,20) -30.9861 calculate D2E/DX2 analytically ! ! D126 D(16,6,18,5) 55.4887 calculate D2E/DX2 analytically ! ! D127 D(1,15,16,4) -54.6864 calculate D2E/DX2 analytically ! ! D128 D(1,15,16,5) -29.1459 calculate D2E/DX2 analytically ! ! D129 D(1,15,16,6) 0.0053 calculate D2E/DX2 analytically ! ! D130 D(1,15,16,11) -29.6258 calculate D2E/DX2 analytically ! ! D131 D(1,15,16,12) 22.4796 calculate D2E/DX2 analytically ! ! D132 D(1,15,16,18) 72.4126 calculate D2E/DX2 analytically ! ! D133 D(1,15,16,20) -135.8296 calculate D2E/DX2 analytically ! ! D134 D(2,15,16,4) -25.5377 calculate D2E/DX2 analytically ! ! D135 D(2,15,16,5) 0.0028 calculate D2E/DX2 analytically ! ! D136 D(2,15,16,6) 29.154 calculate D2E/DX2 analytically ! ! D137 D(2,15,16,11) -0.4771 calculate D2E/DX2 analytically ! ! D138 D(2,15,16,12) 51.6282 calculate D2E/DX2 analytically ! ! D139 D(2,15,16,18) 101.5613 calculate D2E/DX2 analytically ! ! D140 D(2,15,16,20) -106.6809 calculate D2E/DX2 analytically ! ! D141 D(3,15,16,4) 0.0032 calculate D2E/DX2 analytically ! ! D142 D(3,15,16,5) 25.5437 calculate D2E/DX2 analytically ! ! D143 D(3,15,16,6) 54.6949 calculate D2E/DX2 analytically ! ! D144 D(3,15,16,11) 25.0638 calculate D2E/DX2 analytically ! ! D145 D(3,15,16,12) 77.1692 calculate D2E/DX2 analytically ! ! D146 D(3,15,16,18) 127.1022 calculate D2E/DX2 analytically ! ! D147 D(3,15,16,20) -81.14 calculate D2E/DX2 analytically ! ! D148 D(7,15,16,4) -25.0594 calculate D2E/DX2 analytically ! ! D149 D(7,15,16,5) 0.4811 calculate D2E/DX2 analytically ! ! D150 D(7,15,16,6) 29.6323 calculate D2E/DX2 analytically ! ! D151 D(7,15,16,11) 0.0012 calculate D2E/DX2 analytically ! ! D152 D(7,15,16,12) 52.1065 calculate D2E/DX2 analytically ! ! D153 D(7,15,16,18) 102.0396 calculate D2E/DX2 analytically ! ! D154 D(7,15,16,20) -106.2026 calculate D2E/DX2 analytically ! ! D155 D(9,15,16,4) -77.1526 calculate D2E/DX2 analytically ! ! D156 D(9,15,16,5) -51.6121 calculate D2E/DX2 analytically ! ! D157 D(9,15,16,6) -22.4609 calculate D2E/DX2 analytically ! ! D158 D(9,15,16,11) -52.092 calculate D2E/DX2 analytically ! ! D159 D(9,15,16,12) 0.0133 calculate D2E/DX2 analytically ! ! D160 D(9,15,16,18) 49.9464 calculate D2E/DX2 analytically ! ! D161 D(9,15,16,20) -158.2958 calculate D2E/DX2 analytically ! ! D162 D(17,15,16,4) -127.0963 calculate D2E/DX2 analytically ! ! D163 D(17,15,16,5) -101.5558 calculate D2E/DX2 analytically ! ! D164 D(17,15,16,6) -72.4046 calculate D2E/DX2 analytically ! ! D165 D(17,15,16,11) -102.0357 calculate D2E/DX2 analytically ! ! D166 D(17,15,16,12) -49.9304 calculate D2E/DX2 analytically ! ! D167 D(17,15,16,18) 0.0027 calculate D2E/DX2 analytically ! ! D168 D(17,15,16,20) 151.7605 calculate D2E/DX2 analytically ! ! D169 D(19,15,16,4) 81.147 calculate D2E/DX2 analytically ! ! D170 D(19,15,16,5) 106.6875 calculate D2E/DX2 analytically ! ! D171 D(19,15,16,6) 135.8387 calculate D2E/DX2 analytically ! ! D172 D(19,15,16,11) 106.2076 calculate D2E/DX2 analytically ! ! D173 D(19,15,16,12) 158.3129 calculate D2E/DX2 analytically ! ! D174 D(19,15,16,18) -151.754 calculate D2E/DX2 analytically ! ! D175 D(19,15,16,20) 0.0038 calculate D2E/DX2 analytically ! ! D176 D(1,15,19,22) -72.6807 calculate D2E/DX2 analytically ! ! D177 D(1,15,19,23) 107.9226 calculate D2E/DX2 analytically ! ! D178 D(3,15,19,22) -93.6525 calculate D2E/DX2 analytically ! ! D179 D(3,15,19,23) 86.9508 calculate D2E/DX2 analytically ! ! D180 D(7,15,19,22) -45.729 calculate D2E/DX2 analytically ! ! D181 D(7,15,19,23) 134.8743 calculate D2E/DX2 analytically ! ! D182 D(9,15,19,22) -41.7275 calculate D2E/DX2 analytically ! ! D183 D(9,15,19,23) 138.8758 calculate D2E/DX2 analytically ! ! D184 D(16,15,19,22) 179.0664 calculate D2E/DX2 analytically ! ! D185 D(16,15,19,23) -0.3302 calculate D2E/DX2 analytically ! ! D186 D(17,15,19,22) 25.3956 calculate D2E/DX2 analytically ! ! D187 D(17,15,19,23) -154.0011 calculate D2E/DX2 analytically ! ! D188 D(4,16,20,21) 93.6568 calculate D2E/DX2 analytically ! ! D189 D(4,16,20,23) -86.9474 calculate D2E/DX2 analytically ! ! D190 D(6,16,20,21) 72.6845 calculate D2E/DX2 analytically ! ! D191 D(6,16,20,23) -107.9197 calculate D2E/DX2 analytically ! ! D192 D(11,16,20,21) 45.7373 calculate D2E/DX2 analytically ! ! D193 D(11,16,20,23) -134.8669 calculate D2E/DX2 analytically ! ! D194 D(12,16,20,21) 41.7259 calculate D2E/DX2 analytically ! ! D195 D(12,16,20,23) -138.8784 calculate D2E/DX2 analytically ! ! D196 D(15,16,20,21) -179.0719 calculate D2E/DX2 analytically ! ! D197 D(15,16,20,23) 0.3238 calculate D2E/DX2 analytically ! ! D198 D(18,16,20,21) -25.397 calculate D2E/DX2 analytically ! ! D199 D(18,16,20,23) 153.9988 calculate D2E/DX2 analytically ! ! D200 D(2,19,23,20) 53.2578 calculate D2E/DX2 analytically ! ! D201 D(15,19,23,20) 0.533 calculate D2E/DX2 analytically ! ! D202 D(22,19,23,20) -178.9893 calculate D2E/DX2 analytically ! ! D203 D(5,20,23,19) -53.2598 calculate D2E/DX2 analytically ! ! D204 D(16,20,23,19) -0.5306 calculate D2E/DX2 analytically ! ! D205 D(21,20,23,19) 178.991 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403637 0.761282 -0.501135 2 6 0 -1.299249 1.357119 0.303233 3 6 0 -0.833676 0.698670 1.439228 4 6 0 -0.833703 -0.698471 1.439482 5 6 0 -1.299383 -1.357423 0.303704 6 6 0 -2.403359 -0.761719 -0.501339 7 1 0 -1.150710 2.444238 0.197360 8 1 0 -3.375009 1.129301 -0.066192 9 1 0 -2.362116 1.144305 -1.555357 10 1 0 -0.330679 -1.254382 2.245339 11 1 0 -1.150552 -2.444586 0.198063 12 1 0 -2.360993 -1.144363 -1.555753 13 1 0 -3.374768 -1.130670 -0.067336 14 1 0 -0.330737 1.254889 2.244925 15 6 0 0.271208 0.704217 -1.031628 16 6 0 0.271439 -0.704307 -1.031571 17 1 0 -0.154117 1.348908 -1.804873 18 1 0 -0.153639 -1.349299 -1.804785 19 6 0 1.466262 1.139658 -0.257038 20 6 0 1.466571 -1.139367 -0.256875 21 8 0 1.951312 -2.219202 0.040549 22 8 0 1.950647 2.219725 0.040152 23 8 0 2.157498 0.000285 0.200053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490538 0.000000 3 C 2.496739 1.393124 0.000000 4 C 2.891638 2.394419 1.397142 0.000000 5 C 2.521122 2.714542 2.394539 1.393222 0.000000 6 C 1.523001 2.521085 2.891789 2.496919 1.490544 7 H 2.211349 1.102316 2.165583 3.394110 3.806053 8 H 1.126134 2.120649 2.984980 3.473621 3.260191 9 H 1.122414 2.151589 3.391498 3.834180 3.293046 10 H 3.987879 3.395562 2.171920 1.100671 2.172315 11 H 3.512363 3.806065 3.394254 2.165741 1.102377 12 H 2.178421 3.292497 3.833977 3.391588 2.151741 13 H 2.170428 3.261011 3.474676 2.985684 2.120451 14 H 3.475833 2.172242 1.100671 2.171942 3.395702 15 C 2.727540 2.162052 2.706645 3.048729 2.915514 16 C 3.096021 2.915174 3.048683 2.706931 2.162637 17 H 2.665591 2.399063 3.377691 3.896080 3.616899 18 H 3.349111 3.616747 3.896184 3.378067 2.399692 19 C 3.896007 2.830061 2.891626 3.398049 3.768108 20 C 4.318639 3.767748 3.397982 2.891933 2.830601 21 O 5.304931 4.839961 4.269244 3.467845 3.373267 22 O 4.623834 3.372704 3.467488 4.269263 4.840263 23 O 4.677044 3.714935 3.312162 3.312360 3.715393 6 7 8 9 10 6 C 0.000000 7 H 3.512188 0.000000 8 H 2.170118 2.597310 0.000000 9 H 2.178436 2.495866 1.801053 0.000000 10 H 3.476055 4.306560 4.504783 4.932112 0.000000 11 H 2.211500 4.888824 4.217904 4.174028 2.506016 12 H 1.122498 4.173277 2.901133 2.288668 4.310752 13 H 1.126108 4.218585 2.259972 2.900894 3.824951 14 H 3.988037 2.505879 3.824216 4.310554 2.509272 15 C 3.095720 2.561237 3.795742 2.720728 3.864827 16 C 2.727451 3.666895 4.194122 3.259959 3.376873 17 H 3.348588 2.490358 3.666795 2.231452 4.817936 18 H 2.665608 4.403823 4.420791 3.340306 4.055103 19 C 4.318436 2.959214 4.845042 4.042540 3.901578 20 C 3.895991 4.460797 5.350151 4.643281 3.082923 21 O 4.623966 5.603107 6.292342 5.697873 3.316544 22 O 5.304677 3.113445 5.437182 4.722510 4.704968 23 O 4.676967 4.113047 5.652804 4.981682 3.456647 11 12 13 14 15 11 H 0.000000 12 H 2.496322 0.000000 13 H 2.596912 1.800920 0.000000 14 H 4.306723 4.931887 4.505949 0.000000 15 C 3.667220 3.258900 4.194021 3.376592 0.000000 16 C 2.561763 2.719947 3.795571 3.864776 1.408524 17 H 4.404002 3.338976 4.420400 4.054737 1.092902 18 H 2.490962 2.230791 3.666361 4.818020 2.234993 19 C 4.461125 4.642337 5.350322 3.082580 1.489212 20 C 2.959713 4.041950 4.845056 3.901510 2.329793 21 O 3.114027 4.722227 5.437249 4.704927 3.538176 22 O 5.603407 5.696862 6.292595 3.316119 2.503197 23 O 4.113465 4.980947 5.653011 3.456421 2.360222 16 17 18 19 20 16 C 0.000000 17 H 2.234902 0.000000 18 H 1.092961 2.698207 0.000000 19 C 2.329745 2.250601 3.348806 0.000000 20 C 1.489219 3.348797 2.250595 2.279024 0.000000 21 O 2.503262 4.535397 2.931349 3.406725 1.220442 22 O 3.538121 2.931292 4.535388 1.220449 3.406766 23 O 2.360205 3.343961 3.343966 1.408868 1.408889 21 22 23 21 O 0.000000 22 O 4.438928 0.000000 23 O 2.234744 2.234786 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.401411 -0.761550 -0.515623 2 6 0 1.302878 -1.357203 0.296858 3 6 0 0.845703 -0.698614 1.436176 4 6 0 0.845881 0.698528 1.436317 5 6 0 1.303304 1.357338 0.297106 6 6 0 2.401294 0.761451 -0.515948 7 1 0 1.153453 -2.444315 0.192163 8 1 0 3.375902 -1.129638 -0.087771 9 1 0 2.352133 -1.144653 -1.569481 10 1 0 0.348828 1.254557 2.245789 11 1 0 1.153818 2.444509 0.192469 12 1 0 2.351250 1.144014 -1.570055 13 1 0 3.375893 1.130334 -0.089098 14 1 0 0.348617 -1.254714 2.245579 15 6 0 -0.277239 -0.704242 -1.026524 16 6 0 -0.277320 0.704283 -1.026580 17 1 0 0.142345 -1.349041 -1.802809 18 1 0 0.142154 1.349166 -1.802938 19 6 0 -1.466637 -1.139493 -0.243171 20 6 0 -1.466704 1.139532 -0.243191 21 8 0 -1.949139 2.219443 0.057685 22 8 0 -1.948949 -2.219484 0.057645 23 8 0 -2.154388 -0.000009 0.218875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577355 0.8583430 0.6511375 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6410873827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\selectivity\CORRECTED\lkr_endo_optfreq_CORR.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515044016955E-01 A.U. after 2 cycles Convg = 0.1192D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55284 -1.45884 -1.44126 -1.36655 -1.22986 Alpha occ. eigenvalues -- -1.19318 -1.18301 -0.96997 -0.89294 -0.87032 Alpha occ. eigenvalues -- -0.83223 -0.81049 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64372 -0.62924 -0.60027 -0.58565 -0.57160 Alpha occ. eigenvalues -- -0.55238 -0.54621 -0.54053 -0.52974 -0.52506 Alpha occ. eigenvalues -- -0.47997 -0.47293 -0.45828 -0.45299 -0.44570 Alpha occ. eigenvalues -- -0.42901 -0.42335 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03567 -0.02016 0.02872 0.05605 0.06853 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10662 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13412 0.13822 0.14167 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15075 0.15206 0.15542 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19773 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083524 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150304 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150377 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861304 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847289 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206794 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207017 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826714 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826707 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678871 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678860 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265257 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265262 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258623 Mulliken atomic charges: 1 1 C -0.140007 2 C -0.083524 3 C -0.150304 4 C -0.150377 5 C -0.083424 6 C -0.140033 7 H 0.138696 8 H 0.099384 9 H 0.090090 10 H 0.152711 11 H 0.138723 12 H 0.090076 13 H 0.099379 14 H 0.152715 15 C -0.206794 16 C -0.207017 17 H 0.173286 18 H 0.173293 19 C 0.321129 20 C 0.321140 21 O -0.265257 22 O -0.265262 23 O -0.258623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049467 2 C 0.055172 3 C 0.002410 4 C 0.002333 5 C 0.055299 6 C 0.049423 15 C -0.033508 16 C -0.033724 19 C 0.321129 20 C 0.321140 21 O -0.265257 22 O -0.265262 23 O -0.258623 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041838 2 C -0.066682 3 C -0.188715 4 C -0.189106 5 C -0.066124 6 C -0.041951 7 H 0.098129 8 H 0.050486 9 H 0.036061 10 H 0.147440 11 H 0.098110 12 H 0.036050 13 H 0.050503 14 H 0.147456 15 C -0.150638 16 C -0.151172 17 H 0.116851 18 H 0.116881 19 C 1.114990 20 C 1.115155 21 O -0.711080 22 O -0.711034 23 O -0.809773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044709 2 C 0.031447 3 C -0.041259 4 C -0.041666 5 C 0.031986 6 C 0.044601 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033787 16 C -0.034292 17 H 0.000000 18 H 0.000000 19 C 1.114990 20 C 1.115155 21 O -0.711080 22 O -0.711034 23 O -0.809773 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8553 Y= 0.0004 Z= -1.9265 Tot= 6.1641 N-N= 4.686410873827D+02 E-N=-8.394842412630D+02 KE=-4.711778710999D+01 Exact polarizability: 98.564 0.004 121.591 0.860 -0.004 82.638 Approx polarizability: 66.312 0.003 116.026 0.829 -0.005 72.242 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 --- -806.7505 -4.1227 -3.4079 -1.9022 -0.0104 0.1534 Low frequencies --- 0.4176 62.4212 111.6434 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.7505 62.4168 111.6432 Red. masses -- 6.7060 4.3387 6.8099 Frc consts -- 2.5715 0.0100 0.0500 IR Inten -- 71.3131 1.5342 3.4513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 6 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 7 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 8 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 9 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 10 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.37 0.00 0.17 15 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 18 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.18 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.02 -0.06 0.19 -0.21 -0.01 -0.15 22 8 0.01 0.00 0.00 0.02 -0.06 -0.19 -0.20 0.01 -0.15 23 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.3757 165.9594 188.4377 Red. masses -- 7.1794 15.4996 2.2320 Frc consts -- 0.0544 0.2515 0.0467 IR Inten -- 0.2368 0.9829 0.4141 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 2 6 0.12 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 3 6 0.08 0.08 0.04 -0.05 0.00 -0.02 0.02 -0.08 0.00 4 6 -0.07 0.08 -0.03 -0.05 0.00 -0.02 -0.02 -0.08 0.00 5 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 6 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 7 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 8 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 9 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 10 1 -0.14 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 11 1 -0.23 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 12 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 13 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 15 6 -0.02 -0.18 0.06 0.00 0.00 -0.02 0.01 0.02 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.9170 241.3726 340.3690 Red. masses -- 4.0741 3.2065 3.0445 Frc consts -- 0.1182 0.1101 0.2078 IR Inten -- 4.6866 0.6196 0.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 2 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 4 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 5 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 6 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 7 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 8 1 0.15 -0.01 0.21 -0.08 0.13 0.35 -0.03 0.00 0.33 9 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 10 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 11 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 12 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 13 1 0.15 0.01 0.22 0.08 0.13 -0.35 -0.03 0.00 0.34 14 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 -0.01 0.14 15 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 18 1 -0.04 -0.01 0.05 0.08 -0.05 0.05 -0.07 0.00 -0.13 19 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 20 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 21 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.1147 447.3101 492.4799 Red. masses -- 10.8237 7.7083 2.1140 Frc consts -- 0.9805 0.9087 0.3021 IR Inten -- 18.5186 0.2175 0.3104 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 2 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 4 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 6 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 7 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 8 1 -0.01 0.00 0.19 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 9 1 0.18 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 10 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 11 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 12 1 0.18 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 13 1 -0.01 0.00 0.19 0.02 -0.08 0.01 0.09 -0.01 -0.19 14 1 0.07 0.00 0.00 0.10 -0.06 0.02 0.53 -0.06 0.26 15 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 16 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 17 1 -0.20 -0.01 0.11 0.08 -0.18 0.37 -0.03 0.05 -0.07 18 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 22 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.5409 583.2070 600.5710 Red. masses -- 6.4138 5.5389 5.4358 Frc consts -- 1.1412 1.1100 1.1552 IR Inten -- 11.8675 0.8208 0.8055 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 2 6 0.04 0.02 -0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 3 6 0.01 0.06 -0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 4 6 -0.01 0.06 0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 5 6 -0.04 0.02 0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 6 6 -0.06 -0.09 0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 7 1 -0.03 0.02 0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 8 1 0.08 -0.10 -0.12 -0.19 0.14 0.09 0.16 -0.13 -0.28 9 1 0.04 -0.05 -0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 10 1 0.05 0.02 0.12 0.09 -0.04 -0.26 -0.15 0.19 0.00 11 1 0.03 0.02 -0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 12 1 -0.04 -0.05 0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 13 1 -0.08 -0.10 0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 14 1 -0.05 0.02 -0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 15 6 0.19 0.13 -0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 16 6 -0.19 0.13 0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 17 1 0.32 0.33 -0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 18 1 -0.32 0.33 0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 19 6 0.23 -0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 -0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 21 8 0.19 0.09 -0.09 0.05 0.03 -0.02 0.02 0.01 0.02 22 8 -0.19 0.09 0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.6315 698.3696 732.2309 Red. masses -- 7.2710 12.1321 5.8981 Frc consts -- 1.9671 3.4862 1.8632 IR Inten -- 6.6233 1.4012 5.8961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 2 6 0.03 -0.11 0.02 0.00 0.02 0.00 0.03 0.01 0.02 3 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 4 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 5 6 0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 6 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 7 1 0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 8 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 9 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 10 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 11 1 0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 12 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 13 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 15 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 16 6 0.05 0.03 0.11 -0.11 0.03 0.04 0.22 0.17 0.11 17 1 0.31 0.09 0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 18 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 0.41 0.19 0.21 19 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 22 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 23 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3165 800.3764 801.8191 Red. masses -- 6.3612 1.2575 1.1391 Frc consts -- 2.2413 0.4746 0.4315 IR Inten -- 2.3067 1.2283 62.1295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 7 1 -0.13 0.05 -0.13 0.07 -0.05 0.04 0.39 -0.08 0.27 8 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.08 0.12 9 1 -0.03 0.00 -0.01 -0.35 0.25 -0.02 0.13 -0.08 0.01 10 1 0.04 -0.03 0.01 0.13 -0.02 0.07 0.40 0.06 0.22 11 1 0.13 0.05 0.12 0.07 0.05 0.04 0.39 0.08 0.27 12 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.13 0.08 0.01 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.08 0.12 14 1 -0.04 -0.03 -0.01 0.13 0.01 0.07 0.40 -0.06 0.22 15 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.05 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.05 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.5983 895.8532 974.0014 Red. masses -- 1.5237 1.1397 1.5950 Frc consts -- 0.6946 0.5389 0.8915 IR Inten -- 1.6380 15.8747 0.1706 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 2 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.04 4 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.04 5 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 6 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 7 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.15 8 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 9 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 10 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.21 0.05 0.21 11 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 12 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 13 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 14 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 15 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 17 1 -0.01 -0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 18 1 0.02 -0.06 0.01 0.35 0.09 0.31 -0.30 -0.16 -0.31 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7618 982.9777 995.1363 Red. masses -- 1.3122 1.4287 1.8978 Frc consts -- 0.7437 0.8134 1.1073 IR Inten -- 1.7808 6.1966 0.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 2 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 3 6 -0.05 0.00 0.00 0.11 -0.02 0.06 -0.04 -0.06 0.08 4 6 -0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 5 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 6 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 7 1 -0.38 0.05 -0.23 0.19 -0.03 0.14 0.26 0.06 0.14 8 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 9 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 10 1 0.18 0.01 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 11 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 12 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 13 1 0.07 -0.16 0.01 0.04 -0.02 -0.06 0.11 -0.13 -0.14 14 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 15 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 17 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 0.34 -0.15 0.31 18 1 -0.24 -0.18 -0.27 0.21 0.11 0.21 -0.34 -0.15 -0.31 19 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 20 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7022 1060.4590 1071.4876 Red. masses -- 2.1777 1.6520 1.9819 Frc consts -- 1.4381 1.0946 1.3406 IR Inten -- 1.7756 2.3088 7.0267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 3 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 5 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 6 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.02 0.00 -0.04 7 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 8 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 9 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 10 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 11 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 12 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 13 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.01 0.15 14 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 15 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 16 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 17 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 18 1 -0.05 -0.19 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 19 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 21 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.1055 1099.6429 1099.7216 Red. masses -- 1.5774 2.3775 1.7817 Frc consts -- 1.1125 1.6938 1.2696 IR Inten -- 5.1771 7.7928 13.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 0.10 0.01 -0.02 2 6 -0.03 0.00 0.00 0.01 0.01 0.00 -0.10 -0.08 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 6 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 7 1 0.03 -0.03 0.16 0.03 0.01 -0.07 0.05 -0.11 0.16 8 1 -0.05 -0.19 0.01 -0.01 0.02 -0.02 0.23 0.18 -0.23 9 1 0.06 0.05 -0.05 0.00 0.02 0.00 0.08 0.25 -0.10 10 1 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.14 0.34 -0.19 11 1 0.03 0.03 0.16 0.04 0.00 -0.04 -0.04 -0.11 -0.16 12 1 0.06 -0.05 -0.05 0.01 -0.05 -0.01 -0.08 0.25 0.10 13 1 -0.05 0.19 0.01 0.03 -0.04 -0.05 -0.23 0.18 0.22 14 1 -0.02 0.03 0.01 0.01 -0.04 -0.02 -0.14 0.34 0.19 15 6 -0.10 0.03 0.06 0.13 0.01 -0.10 -0.03 0.02 -0.01 16 6 -0.10 -0.03 0.06 0.12 -0.01 -0.10 0.04 0.02 0.00 17 1 0.27 0.55 -0.16 0.42 0.43 -0.29 0.04 -0.10 0.13 18 1 0.28 -0.55 -0.16 0.43 -0.41 -0.27 0.01 -0.15 -0.16 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.02 0.00 21 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 22 8 0.02 0.05 -0.02 -0.04 -0.07 0.02 0.00 0.01 0.00 23 8 0.03 0.00 -0.02 -0.16 0.00 0.10 -0.01 -0.06 0.01 34 35 36 A A A Frequencies -- 1165.4618 1170.7850 1182.0256 Red. masses -- 1.2127 1.1502 1.2242 Frc consts -- 0.9705 0.9289 1.0077 IR Inten -- 1.6784 1.5536 0.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 2 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 0.01 3 6 0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 4 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 5 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 0.01 6 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 0.02 0.02 7 1 -0.05 0.03 0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 8 1 0.22 0.36 -0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 9 1 -0.26 -0.35 0.18 -0.05 -0.41 0.09 0.00 0.11 -0.03 10 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 11 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 12 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 13 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 14 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 1 0.12 0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 18 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5340 1204.1794 1209.2301 Red. masses -- 1.4119 1.1372 3.1601 Frc consts -- 1.2010 0.9716 2.7225 IR Inten -- 1.1302 29.6563 237.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 2 6 -0.03 -0.08 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.03 0.08 -0.02 0.01 0.01 -0.02 0.02 0.00 0.00 6 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 7 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 -0.18 0.00 0.30 8 1 0.13 0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 9 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 10 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.07 11 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.18 0.00 -0.30 12 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.01 0.13 0.04 13 1 0.13 -0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.00 14 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.07 15 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 17 1 0.07 0.00 0.04 0.03 0.07 -0.06 -0.33 -0.34 0.16 18 1 0.07 0.01 0.04 -0.03 0.07 0.06 0.33 -0.34 -0.16 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 40 41 42 A A A Frequencies -- 1240.3714 1306.6770 1335.7158 Red. masses -- 1.1164 2.8505 1.3215 Frc consts -- 1.0120 2.8675 1.3891 IR Inten -- 2.6936 11.0530 0.0587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 4 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 6 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 7 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 8 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 9 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 10 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 11 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 13 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 -0.02 0.04 0.04 -0.01 0.08 0.05 -0.07 0.39 0.22 15 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 16 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 18 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5074 1391.6988 1403.8661 Red. masses -- 1.1131 8.0227 1.4435 Frc consts -- 1.2699 9.1550 1.6762 IR Inten -- 2.6427 207.5891 10.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.02 0.02 0.01 -0.01 -0.08 -0.08 0.06 2 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 4 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 6 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 7 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 8 1 -0.07 0.25 0.41 -0.02 0.08 0.13 0.11 -0.16 -0.41 9 1 -0.44 0.24 -0.09 -0.15 0.05 -0.01 0.48 -0.11 0.03 10 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 11 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 12 1 0.43 0.24 0.08 -0.17 -0.06 -0.02 0.48 0.11 0.03 13 1 0.07 0.25 -0.41 -0.02 -0.09 0.15 0.11 0.17 -0.42 14 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 15 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 17 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 18 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 19 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 20 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2397 1441.4041 1479.8679 Red. masses -- 2.0815 2.3161 5.6534 Frc consts -- 2.4320 2.8351 7.2946 IR Inten -- 1.6027 3.1177 98.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 2 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 4 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 5 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 6 6 0.02 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 7 1 -0.18 -0.04 0.15 0.01 -0.07 -0.06 0.12 0.01 0.11 8 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 9 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 10 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 11 1 -0.18 0.04 0.15 -0.01 -0.07 0.06 0.12 -0.01 0.11 12 1 0.21 0.38 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 13 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 17 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 18 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.0083 1672.4410 1695.0019 Red. masses -- 4.5409 9.5393 8.4325 Frc consts -- 6.3863 15.7205 14.2740 IR Inten -- 2.7675 13.5107 18.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.06 -0.02 0.01 0.01 0.07 0.01 -0.06 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.16 -0.21 0.14 0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.18 0.31 5 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 6 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 7 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 8 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 9 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 10 1 0.13 0.15 -0.32 -0.02 -0.02 -0.07 -0.04 0.30 0.00 11 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.14 0.09 12 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 14 1 0.13 -0.15 -0.32 -0.02 0.02 -0.07 0.04 0.30 0.00 15 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.01 16 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 0.00 0.00 17 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.9223 2176.3722 2985.4802 Red. masses -- 13.1581 12.8778 1.0862 Frc consts -- 34.1860 35.9382 5.7041 IR Inten -- 616.9343 199.8451 0.5073 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 0.04 0.00 0.05 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 -0.04 0.00 -0.05 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9880 3078.2092 3079.1582 Red. masses -- 1.0926 1.0490 1.0519 Frc consts -- 5.8246 5.8563 5.8762 IR Inten -- 11.2770 6.2439 2.1193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.03 -0.03 -0.03 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 -0.04 0.00 -0.05 0.03 0.02 -0.03 -0.02 -0.02 0.02 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.51 -0.20 0.21 -0.28 0.10 -0.14 -0.41 0.14 -0.20 9 1 0.00 0.14 0.36 0.03 0.16 0.47 0.04 0.21 0.61 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.14 0.36 0.04 -0.22 0.62 -0.03 0.15 -0.45 13 1 0.51 0.20 0.21 -0.39 -0.14 -0.19 0.31 0.11 0.15 14 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.5161 3165.5665 3179.2625 Red. masses -- 1.0785 1.0775 1.0779 Frc consts -- 6.3635 6.3615 6.4191 IR Inten -- 47.5005 12.3182 46.6208 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 -0.01 -0.04 -0.01 -0.01 -0.06 -0.01 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.04 4 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.03 -0.04 5 6 0.01 -0.06 0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.52 0.05 0.11 0.79 0.08 0.02 0.16 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.09 -0.10 -0.15 -0.07 0.08 0.11 -0.31 0.35 0.51 11 1 -0.11 0.80 -0.08 0.07 -0.51 0.05 -0.02 0.16 -0.02 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.06 0.09 -0.10 -0.11 0.16 0.30 0.34 -0.51 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6367 3220.1482 3226.9689 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5148 6.6018 6.6718 IR Inten -- 73.6182 52.8507 86.2790 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 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 1 -0.03 -0.19 -0.02 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 11 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 -0.34 0.50 0.00 0.00 0.01 0.01 0.01 -0.02 15 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 17 1 -0.01 0.02 0.02 -0.27 0.40 0.48 -0.28 0.43 0.51 18 1 -0.01 -0.02 0.02 0.28 0.43 -0.51 -0.26 -0.40 0.48 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.913172102.587372771.67452 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 0.00000 Z 0.01764 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03125 Rotational constants (GHZ): 1.25774 0.85834 0.65114 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08859 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.80 160.63 163.12 238.78 271.12 (Kelvin) 319.29 347.28 489.71 564.16 643.58 708.57 790.67 839.10 864.09 974.96 1004.80 1053.52 1112.63 1151.56 1153.64 1265.54 1288.93 1401.37 1411.10 1414.28 1431.78 1523.23 1525.76 1541.63 1574.17 1582.14 1582.25 1676.84 1684.50 1700.67 1728.74 1732.54 1739.81 1784.62 1880.01 1921.79 2002.07 2002.34 2019.85 2026.14 2073.86 2129.20 2222.92 2406.27 2438.73 3021.32 3131.31 4295.43 4327.82 4428.85 4430.22 4553.03 4554.54 4574.24 4589.17 4633.07 4642.88 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148853 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.485 27.569 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.210 Vibration 4 0.624 1.884 2.481 Vibration 5 0.633 1.856 2.243 Vibration 6 0.648 1.808 1.943 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.992 Vibration 10 0.806 1.367 0.804 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340939D-68 -68.467323 -157.651837 Total V=0 0.422770D+17 16.626104 38.283019 Vib (Bot) 0.352658D-82 -82.452646 -189.854233 Vib (Bot) 1 0.330750D+01 0.519500 1.196193 Vib (Bot) 2 0.183388D+01 0.263370 0.606432 Vib (Bot) 3 0.180517D+01 0.256519 0.590657 Vib (Bot) 4 0.121589D+01 0.084895 0.195478 Vib (Bot) 5 0.106270D+01 0.026413 0.060817 Vib (Bot) 6 0.890622D+00 -0.050306 -0.115835 Vib (Bot) 7 0.811848D+00 -0.090525 -0.208442 Vib (Bot) 8 0.545413D+00 -0.263274 -0.606212 Vib (Bot) 9 0.457160D+00 -0.339932 -0.782723 Vib (Bot) 10 0.384210D+00 -0.415431 -0.956566 Vib (Bot) 11 0.335946D+00 -0.473730 -1.090804 Vib (Bot) 12 0.285696D+00 -0.544096 -1.252827 Vib (Bot) 13 0.260443D+00 -0.584287 -1.345370 Vib (Bot) 14 0.248484D+00 -0.604702 -1.392378 Vib (V=0) 0.437301D+03 2.640781 6.080622 Vib (V=0) 1 0.384508D+01 0.584905 1.346795 Vib (V=0) 2 0.240082D+01 0.380359 0.875809 Vib (V=0) 3 0.237314D+01 0.375323 0.864214 Vib (V=0) 4 0.181468D+01 0.258801 0.595911 Vib (V=0) 5 0.167445D+01 0.223873 0.515487 Vib (V=0) 6 0.152138D+01 0.182236 0.419615 Vib (V=0) 7 0.145347D+01 0.162405 0.373951 Vib (V=0) 8 0.123992D+01 0.093392 0.215044 Vib (V=0) 9 0.117749D+01 0.070958 0.163386 Vib (V=0) 10 0.113057D+01 0.053297 0.122721 Vib (V=0) 11 0.110238D+01 0.042331 0.097470 Vib (V=0) 12 0.107587D+01 0.031758 0.073126 Vib (V=0) 13 0.106376D+01 0.026846 0.061814 Vib (V=0) 14 0.105834D+01 0.024625 0.056702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103516D+07 6.015007 13.850066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009774 -0.000051792 0.000005364 2 6 -0.000062531 -0.000039723 0.000061361 3 6 0.000030329 0.000060359 -0.000020824 4 6 -0.000013628 -0.000146691 -0.000124128 5 6 0.000043823 0.000112064 0.000106202 6 6 0.000028663 -0.000023018 -0.000033493 7 1 0.000044544 0.000030718 -0.000034369 8 1 0.000015277 -0.000018522 -0.000010400 9 1 -0.000035584 -0.000008359 -0.000018946 10 1 -0.000020900 0.000032049 -0.000003509 11 1 0.000028222 0.000022615 -0.000026455 12 1 -0.000021312 0.000015387 0.000024923 13 1 -0.000014142 0.000058927 -0.000000398 14 1 -0.000011087 -0.000036313 -0.000001806 15 6 -0.000063300 -0.000047648 0.000059144 16 6 -0.000062127 -0.000012888 0.000052124 17 1 0.000015075 0.000003651 -0.000026006 18 1 0.000019043 0.000025163 0.000020030 19 6 -0.000091629 -0.000084906 -0.000127906 20 6 -0.000114425 0.000115815 -0.000141100 21 8 0.000122194 -0.000256505 0.000094959 22 8 0.000127305 0.000241947 0.000097577 23 8 0.000045963 0.000007670 0.000047654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256505 RMS 0.000073668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298628 RMS 0.000025623 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02681 0.00033 0.00115 0.00256 0.00306 Eigenvalues --- 0.00356 0.00482 0.00493 0.00666 0.00694 Eigenvalues --- 0.00758 0.00929 0.00937 0.00998 0.01090 Eigenvalues --- 0.01142 0.01377 0.01435 0.01496 0.01554 Eigenvalues --- 0.01568 0.01997 0.02031 0.02143 0.02252 Eigenvalues --- 0.02892 0.02998 0.03309 0.03600 0.03711 Eigenvalues --- 0.04401 0.04516 0.05442 0.05634 0.06262 Eigenvalues --- 0.06345 0.07319 0.07852 0.08061 0.11601 Eigenvalues --- 0.14649 0.16636 0.17261 0.21912 0.21955 Eigenvalues --- 0.24498 0.25379 0.25480 0.26963 0.27646 Eigenvalues --- 0.28813 0.32055 0.32675 0.33439 0.33628 Eigenvalues --- 0.34876 0.35255 0.37847 0.38285 0.45960 Eigenvalues --- 0.62077 1.16541 1.17597 Eigenvectors required to have negative eigenvalues: R9 R20 R27 R29 R11 1 0.31138 0.30960 0.20634 0.20440 0.17526 R22 R21 R10 D43 D81 1 0.17384 0.14206 0.13991 -0.12066 0.12004 Angle between quadratic step and forces= 80.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028646 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 0.00001 0.00000 -0.00001 -0.00001 2.81670 R2 2.87805 -0.00007 0.00000 -0.00007 -0.00007 2.87799 R3 2.12808 -0.00002 0.00000 -0.00003 -0.00003 2.12805 R4 2.12106 0.00001 0.00000 0.00003 0.00003 2.12108 R5 5.15430 0.00000 0.00000 0.00055 0.00055 5.15485 R6 5.03724 0.00001 0.00000 0.00032 0.00032 5.03756 R7 2.63262 -0.00001 0.00000 -0.00014 -0.00014 2.63249 R8 2.08308 0.00004 0.00000 0.00009 0.00009 2.08317 R9 4.08569 -0.00001 0.00000 0.00064 0.00064 4.08632 R10 4.53357 0.00001 0.00000 0.00043 0.00043 4.53400 R11 5.34804 0.00002 0.00000 0.00178 0.00178 5.34982 R12 2.64022 0.00003 0.00000 0.00019 0.00019 2.64040 R13 2.07997 -0.00002 0.00000 -0.00007 -0.00007 2.07989 R14 5.11482 -0.00002 0.00000 -0.00044 -0.00044 5.11438 R15 2.63281 -0.00009 0.00000 -0.00032 -0.00032 2.63249 R16 2.07997 -0.00003 0.00000 -0.00007 -0.00007 2.07989 R17 5.11536 -0.00004 0.00000 -0.00099 -0.00099 5.11437 R18 2.81672 0.00001 0.00000 -0.00002 -0.00002 2.81670 R19 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R20 4.08679 -0.00001 0.00000 -0.00047 -0.00047 4.08632 R21 4.53476 0.00000 0.00000 -0.00076 -0.00076 4.53400 R22 5.34906 0.00000 0.00000 0.00076 0.00076 5.34982 R23 2.12121 -0.00002 0.00000 -0.00013 -0.00013 2.12109 R24 2.12803 -0.00001 0.00000 0.00002 0.00002 2.12805 R25 5.15414 -0.00001 0.00000 0.00071 0.00071 5.15485 R26 5.03727 0.00000 0.00000 0.00029 0.00029 5.03756 R27 4.84004 0.00000 0.00000 -0.00078 -0.00078 4.83926 R28 5.14143 0.00001 0.00000 0.00105 0.00105 5.14248 R29 4.84103 -0.00003 0.00000 -0.00178 -0.00178 4.83925 R30 5.13995 0.00000 0.00000 0.00252 0.00252 5.14247 R31 2.66172 0.00002 0.00000 -0.00007 -0.00007 2.66166 R32 2.06529 0.00001 0.00000 0.00005 0.00005 2.06534 R33 2.81420 0.00004 0.00000 0.00003 0.00003 2.81424 R34 2.06540 -0.00003 0.00000 -0.00006 -0.00006 2.06534 R35 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"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:38:17 2011.