Entering Link 1 = C:\G09W\l1.exe PID= 4664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 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: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** ---------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.46365 1.13926 -0.24648 C 0.28268 0.69737 -1.04145 C 0.28255 -0.69727 -1.04109 C 1.46355 -1.1387 -0.24554 O 2.15056 0.00038 0.21973 H -0.1783 1.36002 -1.77709 H -0.17663 -1.36002 -1.7779 O 1.94171 -2.21996 0.05611 O 1.94155 2.22063 0.0552 C -2.4045 0.76165 -0.50388 C -2.40381 -0.76096 -0.50564 C -1.31537 -1.36304 0.31382 C -0.82157 -0.70624 1.42259 C -0.82187 0.70405 1.42391 C -1.31656 1.36275 0.31681 H -2.35302 1.14551 -1.55746 H -3.38111 -1.12882 -0.08321 H -1.16612 -2.44915 0.19795 H -0.28349 -1.25106 2.21346 H -0.28376 1.24756 2.21567 H -1.16696 2.44893 0.20227 H -2.3516 -1.14226 -1.56006 H -3.38204 1.12758 -0.08033 The following ModRedundant input section has been read: B 2 15 D B 3 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 estimate D2E/DX2 ! ! R2 R(1,5) 1.4093 estimate D2E/DX2 ! ! R3 R(1,9) 1.2202 estimate D2E/DX2 ! ! R4 R(1,15) 2.8455 estimate D2E/DX2 ! ! R5 R(2,3) 1.3946 estimate D2E/DX2 ! ! R6 R(2,6) 1.0921 estimate D2E/DX2 ! ! R7 R(2,10) 2.7412 estimate D2E/DX2 ! ! R8 R(2,14) 2.7015 estimate D2E/DX2 ! ! R9 R(2,15) 2.2012 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,16) 2.7229 estimate D2E/DX2 ! ! R11 R(2,21) 2.5916 estimate D2E/DX2 ! ! R12 R(3,4) 1.4908 estimate D2E/DX2 ! ! R13 R(3,7) 1.0922 estimate D2E/DX2 ! ! R14 R(3,11) 2.7399 estimate D2E/DX2 ! ! R15 R(3,12) 2.1983 calc D2E/DXDY, step= 0.0026 ! ! R16 R(3,13) 2.6998 estimate D2E/DX2 ! ! R17 R(3,18) 2.589 estimate D2E/DX2 ! ! R18 R(3,22) 2.7214 estimate D2E/DX2 ! ! R19 R(4,5) 1.4092 estimate D2E/DX2 ! ! R20 R(4,8) 1.2201 estimate D2E/DX2 ! ! R21 R(4,12) 2.8435 estimate D2E/DX2 ! ! R22 R(6,10) 2.6335 estimate D2E/DX2 ! ! R23 R(6,15) 2.3833 estimate D2E/DX2 ! ! R24 R(7,11) 2.634 estimate D2E/DX2 ! ! R25 R(7,12) 2.3816 estimate D2E/DX2 ! ! R26 R(10,11) 1.5226 estimate D2E/DX2 ! ! R27 R(10,15) 1.4895 estimate D2E/DX2 ! ! R28 R(10,16) 1.1225 estimate D2E/DX2 ! ! R29 R(10,23) 1.1264 estimate D2E/DX2 ! ! R30 R(11,12) 1.4895 estimate D2E/DX2 ! ! R31 R(11,17) 1.1264 estimate D2E/DX2 ! ! R32 R(11,22) 1.1225 estimate D2E/DX2 ! ! R33 R(12,13) 1.3801 estimate D2E/DX2 ! ! R34 R(12,18) 1.1024 estimate D2E/DX2 ! ! R35 R(13,14) 1.4103 estimate D2E/DX2 ! ! R36 R(13,19) 1.1008 estimate D2E/DX2 ! ! R37 R(14,15) 1.38 estimate D2E/DX2 ! ! R38 R(14,20) 1.1008 estimate D2E/DX2 ! ! R39 R(15,21) 1.1024 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.8454 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.8217 estimate D2E/DX2 ! ! A3 A(5,1,9) 116.3269 estimate D2E/DX2 ! ! A4 A(5,1,15) 118.3075 estimate D2E/DX2 ! ! A5 A(9,1,15) 105.3158 estimate D2E/DX2 ! ! A6 A(1,2,3) 107.2404 estimate D2E/DX2 ! ! A7 A(1,2,6) 120.9156 estimate D2E/DX2 ! ! A8 A(1,2,10) 131.6919 estimate D2E/DX2 ! ! A9 A(1,2,14) 80.5899 estimate D2E/DX2 ! ! A10 A(1,2,16) 145.0034 estimate D2E/DX2 ! ! A11 A(1,2,21) 89.2476 estimate D2E/DX2 ! ! A12 A(3,2,6) 127.3638 estimate D2E/DX2 ! ! A13 A(3,2,10) 91.3355 estimate D2E/DX2 ! ! A14 A(3,2,14) 90.1259 estimate D2E/DX2 ! ! A15 A(3,2,15) 107.5812 estimate D2E/DX2 ! ! A16 A(3,2,16) 99.4707 estimate D2E/DX2 ! ! A17 A(3,2,21) 132.5078 estimate D2E/DX2 ! ! A18 A(6,2,14) 116.1439 estimate D2E/DX2 ! ! A19 A(6,2,16) 50.4995 estimate D2E/DX2 ! ! A20 A(6,2,21) 71.1605 estimate D2E/DX2 ! ! A21 A(10,2,14) 54.5609 estimate D2E/DX2 ! ! A22 A(10,2,21) 48.8288 estimate D2E/DX2 ! ! A23 A(14,2,16) 77.1007 estimate D2E/DX2 ! ! A24 A(14,2,21) 48.0612 estimate D2E/DX2 ! ! A25 A(15,2,16) 50.4991 estimate D2E/DX2 ! ! A26 A(16,2,21) 55.8232 estimate D2E/DX2 ! ! A27 A(2,3,4) 107.2274 estimate D2E/DX2 ! ! A28 A(2,3,7) 127.3477 estimate D2E/DX2 ! ! A29 A(2,3,11) 91.3401 estimate D2E/DX2 ! ! A30 A(2,3,12) 107.6432 estimate D2E/DX2 ! ! A31 A(2,3,13) 90.2062 estimate D2E/DX2 ! ! A32 A(2,3,18) 132.5972 estimate D2E/DX2 ! ! A33 A(2,3,22) 99.4134 estimate D2E/DX2 ! ! A34 A(4,3,7) 120.8873 estimate D2E/DX2 ! ! A35 A(4,3,11) 131.7226 estimate D2E/DX2 ! ! A36 A(4,3,13) 80.5624 estimate D2E/DX2 ! ! A37 A(4,3,18) 89.2848 estimate D2E/DX2 ! ! A38 A(4,3,22) 145.0978 estimate D2E/DX2 ! ! A39 A(7,3,13) 116.2091 estimate D2E/DX2 ! ! A40 A(7,3,18) 71.1568 estimate D2E/DX2 ! ! A41 A(7,3,22) 50.5962 estimate D2E/DX2 ! ! A42 A(11,3,13) 54.5932 estimate D2E/DX2 ! ! A43 A(11,3,18) 48.8633 estimate D2E/DX2 ! ! A44 A(12,3,22) 50.5372 estimate D2E/DX2 ! ! A45 A(13,3,18) 48.1021 estimate D2E/DX2 ! ! A46 A(13,3,22) 77.1515 estimate D2E/DX2 ! ! A47 A(18,3,22) 55.8761 estimate D2E/DX2 ! ! A48 A(3,4,5) 108.8467 estimate D2E/DX2 ! ! A49 A(3,4,8) 134.811 estimate D2E/DX2 ! ! A50 A(5,4,8) 116.3353 estimate D2E/DX2 ! ! A51 A(5,4,12) 118.3759 estimate D2E/DX2 ! ! A52 A(8,4,12) 105.3337 estimate D2E/DX2 ! ! A53 A(1,5,4) 107.8398 estimate D2E/DX2 ! ! A54 A(2,10,11) 88.6179 estimate D2E/DX2 ! ! A55 A(2,10,23) 158.7599 estimate D2E/DX2 ! ! A56 A(6,10,11) 103.0779 estimate D2E/DX2 ! ! A57 A(6,10,16) 55.232 estimate D2E/DX2 ! ! A58 A(6,10,23) 147.3077 estimate D2E/DX2 ! ! A59 A(11,10,15) 113.8206 estimate D2E/DX2 ! ! A60 A(11,10,16) 109.9296 estimate D2E/DX2 ! ! A61 A(11,10,23) 109.0066 estimate D2E/DX2 ! ! A62 A(15,10,16) 110.2222 estimate D2E/DX2 ! ! A63 A(15,10,23) 107.1932 estimate D2E/DX2 ! ! A64 A(16,10,23) 106.3569 estimate D2E/DX2 ! ! A65 A(3,11,10) 88.7065 estimate D2E/DX2 ! ! A66 A(3,11,17) 158.6709 estimate D2E/DX2 ! ! A67 A(7,11,10) 103.2016 estimate D2E/DX2 ! ! A68 A(7,11,17) 147.189 estimate D2E/DX2 ! ! A69 A(7,11,22) 55.2267 estimate D2E/DX2 ! ! A70 A(10,11,12) 113.8224 estimate D2E/DX2 ! ! A71 A(10,11,17) 109.0104 estimate D2E/DX2 ! ! A72 A(10,11,22) 109.926 estimate D2E/DX2 ! ! A73 A(12,11,17) 107.1978 estimate D2E/DX2 ! ! A74 A(12,11,22) 110.2121 estimate D2E/DX2 ! ! A75 A(17,11,22) 106.3611 estimate D2E/DX2 ! ! A76 A(4,12,7) 50.1973 estimate D2E/DX2 ! ! A77 A(4,12,11) 125.0307 estimate D2E/DX2 ! ! A78 A(4,12,13) 76.751 estimate D2E/DX2 ! ! A79 A(4,12,18) 85.684 estimate D2E/DX2 ! ! A80 A(7,12,13) 122.2724 estimate D2E/DX2 ! ! A81 A(7,12,18) 81.0369 estimate D2E/DX2 ! ! A82 A(11,12,13) 120.7362 estimate D2E/DX2 ! ! A83 A(11,12,18) 116.0613 estimate D2E/DX2 ! ! A84 A(13,12,18) 120.3228 estimate D2E/DX2 ! ! A85 A(3,13,14) 89.8635 estimate D2E/DX2 ! ! A86 A(3,13,19) 117.2158 estimate D2E/DX2 ! ! A87 A(12,13,14) 118.463 estimate D2E/DX2 ! ! A88 A(12,13,19) 121.1017 estimate D2E/DX2 ! ! A89 A(14,13,19) 119.6263 estimate D2E/DX2 ! ! A90 A(2,14,13) 89.8044 estimate D2E/DX2 ! ! A91 A(2,14,20) 117.2402 estimate D2E/DX2 ! ! A92 A(13,14,15) 118.4674 estimate D2E/DX2 ! ! A93 A(13,14,20) 119.6235 estimate D2E/DX2 ! ! A94 A(15,14,20) 121.1028 estimate D2E/DX2 ! ! A95 A(1,15,6) 50.1594 estimate D2E/DX2 ! ! A96 A(1,15,10) 124.9526 estimate D2E/DX2 ! ! A97 A(1,15,14) 76.7659 estimate D2E/DX2 ! ! A98 A(1,15,21) 85.6545 estimate D2E/DX2 ! ! A99 A(6,15,14) 122.2153 estimate D2E/DX2 ! ! A100 A(6,15,21) 81.085 estimate D2E/DX2 ! ! A101 A(10,15,14) 120.7477 estimate D2E/DX2 ! ! A102 A(10,15,21) 116.0721 estimate D2E/DX2 ! ! A103 A(14,15,21) 120.3331 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.1197 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -158.0139 estimate D2E/DX2 ! ! D3 D(5,1,2,10) 107.8847 estimate D2E/DX2 ! ! D4 D(5,1,2,14) 87.066 estimate D2E/DX2 ! ! D5 D(5,1,2,16) 137.9226 estimate D2E/DX2 ! ! D6 D(5,1,2,21) 134.5858 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 178.9159 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 21.0217 estimate D2E/DX2 ! ! D9 D(9,1,2,10) -73.0797 estimate D2E/DX2 ! ! D10 D(9,1,2,14) -93.8984 estimate D2E/DX2 ! ! D11 D(9,1,2,16) -43.0418 estimate D2E/DX2 ! ! D12 D(9,1,2,21) -46.3785 estimate D2E/DX2 ! ! D13 D(2,1,5,4) 0.1844 estimate D2E/DX2 ! ! D14 D(9,1,5,4) -179.0524 estimate D2E/DX2 ! ! D15 D(15,1,5,4) 53.9881 estimate D2E/DX2 ! ! D16 D(5,1,15,6) -122.2495 estimate D2E/DX2 ! ! D17 D(5,1,15,10) -85.2692 estimate D2E/DX2 ! ! D18 D(5,1,15,14) 33.1817 estimate D2E/DX2 ! ! D19 D(5,1,15,21) 155.7409 estimate D2E/DX2 ! ! D20 D(9,1,15,6) 105.6999 estimate D2E/DX2 ! ! D21 D(9,1,15,10) 142.6801 estimate D2E/DX2 ! ! D22 D(9,1,15,14) -98.8689 estimate D2E/DX2 ! ! D23 D(9,1,15,21) 23.6903 estimate D2E/DX2 ! ! D24 D(1,2,3,4) 0.0092 estimate D2E/DX2 ! ! D25 D(1,2,3,7) -155.8725 estimate D2E/DX2 ! ! D26 D(1,2,3,11) 134.7765 estimate D2E/DX2 ! ! D27 D(1,2,3,12) 105.7561 estimate D2E/DX2 ! ! D28 D(1,2,3,13) 80.1888 estimate D2E/DX2 ! ! D29 D(1,2,3,18) 105.5159 estimate D2E/DX2 ! ! D30 D(1,2,3,22) 157.1968 estimate D2E/DX2 ! ! D31 D(6,2,3,4) 156.0424 estimate D2E/DX2 ! ! D32 D(6,2,3,7) 0.1607 estimate D2E/DX2 ! ! D33 D(6,2,3,11) -69.1903 estimate D2E/DX2 ! ! D34 D(6,2,3,12) -98.2107 estimate D2E/DX2 ! ! D35 D(6,2,3,13) -123.778 estimate D2E/DX2 ! ! D36 D(6,2,3,18) -98.4509 estimate D2E/DX2 ! ! D37 D(6,2,3,22) -46.77 estimate D2E/DX2 ! ! D38 D(10,2,3,4) -134.7266 estimate D2E/DX2 ! ! D39 D(10,2,3,7) 69.3917 estimate D2E/DX2 ! ! D40 D(10,2,3,11) 0.0407 estimate D2E/DX2 ! ! D41 D(10,2,3,12) -28.9797 estimate D2E/DX2 ! ! D42 D(10,2,3,13) -54.547 estimate D2E/DX2 ! ! D43 D(10,2,3,18) -29.2199 estimate D2E/DX2 ! ! D44 D(10,2,3,22) 22.461 estimate D2E/DX2 ! ! D45 D(14,2,3,4) -80.1733 estimate D2E/DX2 ! ! D46 D(14,2,3,7) 123.945 estimate D2E/DX2 ! ! D47 D(14,2,3,11) 54.594 estimate D2E/DX2 ! ! D48 D(14,2,3,12) 25.5736 estimate D2E/DX2 ! ! D49 D(14,2,3,13) 0.0063 estimate D2E/DX2 ! ! D50 D(14,2,3,18) 25.3334 estimate D2E/DX2 ! ! D51 D(14,2,3,22) 77.0144 estimate D2E/DX2 ! ! D52 D(15,2,3,4) -105.6952 estimate D2E/DX2 ! ! D53 D(15,2,3,7) 98.4231 estimate D2E/DX2 ! ! D54 D(15,2,3,11) 29.0721 estimate D2E/DX2 ! ! D55 D(15,2,3,12) 0.0517 estimate D2E/DX2 ! ! D56 D(15,2,3,13) -25.5156 estimate D2E/DX2 ! ! D57 D(15,2,3,18) -0.1886 estimate D2E/DX2 ! ! D58 D(15,2,3,22) 51.4924 estimate D2E/DX2 ! ! D59 D(16,2,3,4) -157.1141 estimate D2E/DX2 ! ! D60 D(16,2,3,7) 47.0041 estimate D2E/DX2 ! ! D61 D(16,2,3,11) -22.3468 estimate D2E/DX2 ! ! D62 D(16,2,3,12) -51.3673 estimate D2E/DX2 ! ! D63 D(16,2,3,13) -76.9345 estimate D2E/DX2 ! ! D64 D(16,2,3,18) -51.6075 estimate D2E/DX2 ! ! D65 D(16,2,3,22) 0.0735 estimate D2E/DX2 ! ! D66 D(21,2,3,4) -105.4045 estimate D2E/DX2 ! ! D67 D(21,2,3,7) 98.7138 estimate D2E/DX2 ! ! D68 D(21,2,3,11) 29.3628 estimate D2E/DX2 ! ! D69 D(21,2,3,12) 0.3424 estimate D2E/DX2 ! ! D70 D(21,2,3,13) -25.2249 estimate D2E/DX2 ! ! D71 D(21,2,3,18) 0.1022 estimate D2E/DX2 ! ! D72 D(21,2,3,22) 51.7831 estimate D2E/DX2 ! ! D73 D(1,2,10,11) -114.7676 estimate D2E/DX2 ! ! D74 D(1,2,10,23) 32.0738 estimate D2E/DX2 ! ! D75 D(3,2,10,11) -0.0732 estimate D2E/DX2 ! ! D76 D(3,2,10,23) 146.7681 estimate D2E/DX2 ! ! D77 D(14,2,10,11) -89.2771 estimate D2E/DX2 ! ! D78 D(14,2,10,23) 57.5643 estimate D2E/DX2 ! ! D79 D(21,2,10,11) -151.4143 estimate D2E/DX2 ! ! D80 D(21,2,10,23) -4.5729 estimate D2E/DX2 ! ! D81 D(1,2,14,13) -107.4734 estimate D2E/DX2 ! ! D82 D(1,2,14,20) 16.1824 estimate D2E/DX2 ! ! D83 D(3,2,14,13) -0.0121 estimate D2E/DX2 ! ! D84 D(3,2,14,20) 123.6437 estimate D2E/DX2 ! ! D85 D(6,2,14,13) 132.6068 estimate D2E/DX2 ! ! D86 D(6,2,14,20) -103.7374 estimate D2E/DX2 ! ! D87 D(10,2,14,13) 91.5375 estimate D2E/DX2 ! ! D88 D(10,2,14,20) -144.8067 estimate D2E/DX2 ! ! D89 D(16,2,14,13) 99.6769 estimate D2E/DX2 ! ! D90 D(16,2,14,20) -136.6673 estimate D2E/DX2 ! ! D91 D(21,2,14,13) 154.9986 estimate D2E/DX2 ! ! D92 D(21,2,14,20) -81.3456 estimate D2E/DX2 ! ! D93 D(2,3,4,5) 0.1042 estimate D2E/DX2 ! ! D94 D(2,3,4,8) -178.8609 estimate D2E/DX2 ! ! D95 D(7,3,4,5) 157.8619 estimate D2E/DX2 ! ! D96 D(7,3,4,8) -21.1032 estimate D2E/DX2 ! ! D97 D(11,3,4,5) -107.9125 estimate D2E/DX2 ! ! D98 D(11,3,4,8) 73.1224 estimate D2E/DX2 ! ! D99 D(13,3,4,5) -87.1605 estimate D2E/DX2 ! ! D100 D(13,3,4,8) 93.8743 estimate D2E/DX2 ! ! D101 D(18,3,4,5) -134.7106 estimate D2E/DX2 ! ! D102 D(18,3,4,8) 46.3243 estimate D2E/DX2 ! ! D103 D(22,3,4,5) -137.9454 estimate D2E/DX2 ! ! D104 D(22,3,4,8) 43.0895 estimate D2E/DX2 ! ! D105 D(2,3,11,10) -0.0733 estimate D2E/DX2 ! ! D106 D(2,3,11,17) -146.9996 estimate D2E/DX2 ! ! D107 D(4,3,11,10) 114.6208 estimate D2E/DX2 ! ! D108 D(4,3,11,17) -32.3056 estimate D2E/DX2 ! ! D109 D(13,3,11,10) 89.227 estimate D2E/DX2 ! ! D110 D(13,3,11,17) -57.6993 estimate D2E/DX2 ! ! D111 D(18,3,11,10) 151.3887 estimate D2E/DX2 ! ! D112 D(18,3,11,17) 4.4623 estimate D2E/DX2 ! ! D113 D(2,3,13,14) -0.0121 estimate D2E/DX2 ! ! D114 D(2,3,13,19) -123.6994 estimate D2E/DX2 ! ! D115 D(4,3,13,14) 107.4234 estimate D2E/DX2 ! ! D116 D(4,3,13,19) -16.2638 estimate D2E/DX2 ! ! D117 D(7,3,13,14) -132.6954 estimate D2E/DX2 ! ! D118 D(7,3,13,19) 103.6173 estimate D2E/DX2 ! ! D119 D(11,3,13,14) -91.5097 estimate D2E/DX2 ! ! D120 D(11,3,13,19) 144.803 estimate D2E/DX2 ! ! D121 D(18,3,13,14) -154.9837 estimate D2E/DX2 ! ! D122 D(18,3,13,19) 81.3291 estimate D2E/DX2 ! ! D123 D(22,3,13,14) -99.6219 estimate D2E/DX2 ! ! D124 D(22,3,13,19) 136.6909 estimate D2E/DX2 ! ! D125 D(3,4,5,1) -0.1787 estimate D2E/DX2 ! ! D126 D(8,4,5,1) 179.0021 estimate D2E/DX2 ! ! D127 D(12,4,5,1) -53.9321 estimate D2E/DX2 ! ! D128 D(5,4,12,7) 122.1885 estimate D2E/DX2 ! ! D129 D(5,4,12,11) 85.0904 estimate D2E/DX2 ! ! D130 D(5,4,12,13) -33.3452 estimate D2E/DX2 ! ! D131 D(5,4,12,18) -155.8875 estimate D2E/DX2 ! ! D132 D(8,4,12,7) -105.6729 estimate D2E/DX2 ! ! D133 D(8,4,12,11) -142.771 estimate D2E/DX2 ! ! D134 D(8,4,12,13) 98.7934 estimate D2E/DX2 ! ! D135 D(8,4,12,18) -23.7489 estimate D2E/DX2 ! ! D136 D(2,6,10,15) 57.2844 estimate D2E/DX2 ! ! D137 D(3,7,11,12) -57.3016 estimate D2E/DX2 ! ! D138 D(2,10,11,3) 0.0373 estimate D2E/DX2 ! ! D139 D(2,10,11,7) -18.4154 estimate D2E/DX2 ! ! D140 D(2,10,11,12) 48.3165 estimate D2E/DX2 ! ! D141 D(2,10,11,17) 167.9184 estimate D2E/DX2 ! ! D142 D(2,10,11,22) -75.8623 estimate D2E/DX2 ! ! D143 D(6,10,11,3) 18.5027 estimate D2E/DX2 ! ! D144 D(6,10,11,7) 0.05 estimate D2E/DX2 ! ! D145 D(6,10,11,12) 66.7819 estimate D2E/DX2 ! ! D146 D(6,10,11,17) -173.6162 estimate D2E/DX2 ! ! D147 D(6,10,11,22) -57.3969 estimate D2E/DX2 ! ! D148 D(15,10,11,3) -48.2729 estimate D2E/DX2 ! ! D149 D(15,10,11,7) -66.7256 estimate D2E/DX2 ! ! D150 D(15,10,11,12) 0.0063 estimate D2E/DX2 ! ! D151 D(15,10,11,17) 119.6082 estimate D2E/DX2 ! ! D152 D(15,10,11,22) -124.1726 estimate D2E/DX2 ! ! D153 D(16,10,11,3) 75.9207 estimate D2E/DX2 ! ! D154 D(16,10,11,7) 57.4681 estimate D2E/DX2 ! ! D155 D(16,10,11,12) 124.2 estimate D2E/DX2 ! ! D156 D(16,10,11,17) -116.1981 estimate D2E/DX2 ! ! D157 D(16,10,11,22) 0.0211 estimate D2E/DX2 ! ! D158 D(23,10,11,3) -167.8652 estimate D2E/DX2 ! ! D159 D(23,10,11,7) 173.6821 estimate D2E/DX2 ! ! D160 D(23,10,11,12) -119.586 estimate D2E/DX2 ! ! D161 D(23,10,11,17) 0.0159 estimate D2E/DX2 ! ! D162 D(23,10,11,22) 116.2352 estimate D2E/DX2 ! ! D163 D(11,10,15,1) 65.529 estimate D2E/DX2 ! ! D164 D(11,10,15,14) -29.6814 estimate D2E/DX2 ! ! D165 D(11,10,15,21) 169.3615 estimate D2E/DX2 ! ! D166 D(16,10,15,1) -58.5068 estimate D2E/DX2 ! ! D167 D(16,10,15,14) -153.7172 estimate D2E/DX2 ! ! D168 D(16,10,15,21) 45.3257 estimate D2E/DX2 ! ! D169 D(23,10,15,1) -173.8564 estimate D2E/DX2 ! ! D170 D(23,10,15,14) 90.9332 estimate D2E/DX2 ! ! D171 D(23,10,15,21) -70.0238 estimate D2E/DX2 ! ! D172 D(10,11,12,4) -65.5477 estimate D2E/DX2 ! ! D173 D(10,11,12,13) 29.6849 estimate D2E/DX2 ! ! D174 D(10,11,12,18) -169.4651 estimate D2E/DX2 ! ! D175 D(17,11,12,4) 173.8286 estimate D2E/DX2 ! ! D176 D(17,11,12,13) -90.9388 estimate D2E/DX2 ! ! D177 D(17,11,12,18) 69.9111 estimate D2E/DX2 ! ! D178 D(22,11,12,4) 58.4768 estimate D2E/DX2 ! ! D179 D(22,11,12,13) 153.7095 estimate D2E/DX2 ! ! D180 D(22,11,12,18) -45.4406 estimate D2E/DX2 ! ! D181 D(4,12,13,14) 92.0576 estimate D2E/DX2 ! ! D182 D(4,12,13,19) -77.6027 estimate D2E/DX2 ! ! D183 D(7,12,13,14) 69.9522 estimate D2E/DX2 ! ! D184 D(7,12,13,19) -99.708 estimate D2E/DX2 ! ! D185 D(11,12,13,14) -31.0413 estimate D2E/DX2 ! ! D186 D(11,12,13,19) 159.2984 estimate D2E/DX2 ! ! D187 D(18,12,13,14) 168.9205 estimate D2E/DX2 ! ! D188 D(18,12,13,19) -0.7397 estimate D2E/DX2 ! ! D189 D(3,13,14,2) 0.0063 estimate D2E/DX2 ! ! D190 D(3,13,14,15) 48.1986 estimate D2E/DX2 ! ! D191 D(3,13,14,20) -121.6355 estimate D2E/DX2 ! ! D192 D(12,13,14,2) -48.1576 estimate D2E/DX2 ! ! D193 D(12,13,14,15) 0.0347 estimate D2E/DX2 ! ! D194 D(12,13,14,20) -169.7995 estimate D2E/DX2 ! ! D195 D(19,13,14,2) 121.6591 estimate D2E/DX2 ! ! D196 D(19,13,14,15) 169.8515 estimate D2E/DX2 ! ! D197 D(19,13,14,20) 0.0173 estimate D2E/DX2 ! ! D198 D(13,14,15,1) -92.0215 estimate D2E/DX2 ! ! D199 D(13,14,15,6) -69.8522 estimate D2E/DX2 ! ! D200 D(13,14,15,10) 30.9956 estimate D2E/DX2 ! ! D201 D(13,14,15,21) -168.8545 estimate D2E/DX2 ! ! D202 D(20,14,15,1) 77.6561 estimate D2E/DX2 ! ! D203 D(20,14,15,6) 99.8254 estimate D2E/DX2 ! ! D204 D(20,14,15,10) -159.3268 estimate D2E/DX2 ! ! D205 D(20,14,15,21) 0.8231 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 1.463646 1.139258 -0.246477 2 6 0 0.282678 0.697372 -1.041446 3 6 0 0.282549 -0.697266 -1.041085 4 6 0 1.463547 -1.138696 -0.245536 5 8 0 2.150556 0.000383 0.219725 6 1 0 -0.178302 1.360018 -1.777094 7 1 0 -0.176628 -1.360023 -1.777903 8 8 0 1.941709 -2.219961 0.056109 9 8 0 1.941554 2.220634 0.055197 10 6 0 -2.404498 0.761649 -0.503878 11 6 0 -2.403806 -0.760958 -0.505635 12 6 0 -1.315369 -1.363035 0.313818 13 6 0 -0.821572 -0.706244 1.422589 14 6 0 -0.821871 0.704048 1.423913 15 6 0 -1.316557 1.362750 0.316814 16 1 0 -2.353024 1.145514 -1.557459 17 1 0 -3.381112 -1.128820 -0.083214 18 1 0 -1.166116 -2.449153 0.197947 19 1 0 -0.283488 -1.251061 2.213461 20 1 0 -0.283761 1.247564 2.215671 21 1 0 -1.166960 2.448928 0.202270 22 1 0 -2.351597 -1.142260 -1.560055 23 1 0 -3.382042 1.127575 -0.080329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490612 0.000000 3 C 2.323621 1.394638 0.000000 4 C 2.277954 2.323590 1.490810 0.000000 5 O 1.409335 2.359092 2.359196 1.409237 0.000000 6 H 2.255552 1.092145 2.233050 3.359302 3.355514 7 H 3.358894 2.232981 1.092241 2.255506 3.355146 8 O 3.406531 3.530983 2.505044 1.220149 2.236138 9 O 1.220155 2.504960 3.531044 3.406469 2.236127 10 C 3.895046 2.741172 3.104391 4.317386 4.674574 11 C 4.316847 3.103388 2.739939 3.894452 4.674184 12 C 3.781313 2.938668 2.198261 2.843515 3.725641 13 C 3.378443 3.043185 2.699788 2.862066 3.283253 14 C 2.864123 2.701494 3.042966 3.377262 3.283373 15 C 2.845483 2.201170 2.940186 3.781858 3.726438 16 H 4.035552 2.722871 3.257104 4.637345 4.975132 17 H 5.351870 4.204348 3.811321 4.847388 5.653868 18 H 4.471001 3.679092 2.589003 2.971381 4.123229 19 H 3.849337 3.835538 3.349501 3.018513 3.386099 20 H 3.021148 3.351474 3.835301 3.847709 3.386024 21 H 2.972658 2.591569 3.680427 4.471146 4.123298 22 H 4.635395 3.254628 2.721410 4.035257 4.974197 23 H 4.848550 3.813003 4.205036 5.351917 5.654223 6 7 8 9 10 6 H 0.000000 7 H 2.720042 0.000000 8 O 4.546573 2.930946 0.000000 9 O 2.931167 4.546213 4.440595 0.000000 10 C 2.633453 3.329870 5.300292 4.618373 0.000000 11 C 3.326863 2.633983 4.618197 5.299677 1.522608 12 C 3.616608 2.381604 3.377765 4.849445 2.523710 13 C 3.862798 3.329644 3.434287 4.251028 2.893379 14 C 3.330304 3.863723 4.249481 3.436558 2.494876 15 C 2.383292 3.619499 4.849751 3.379304 1.489454 16 H 2.196285 3.326110 5.689882 4.711682 1.122513 17 H 4.395627 3.632374 5.435294 6.290371 2.169010 18 H 4.402993 2.463590 3.119491 5.611141 3.512178 19 H 4.770045 3.994281 3.247220 4.654200 3.991693 20 H 3.995740 4.770704 4.651898 3.250621 3.482755 21 H 2.465979 4.405673 5.611035 3.120354 2.208406 22 H 3.321402 2.196672 4.712314 5.687639 2.177884 23 H 3.632766 4.398247 6.290226 5.436342 1.126449 11 12 13 14 15 11 C 0.000000 12 C 1.489528 0.000000 13 C 2.494896 1.380066 0.000000 14 C 2.893426 2.397641 1.410293 0.000000 15 C 2.523622 2.725787 2.397600 1.379953 0.000000 16 H 2.177969 3.297154 3.828190 3.380518 2.152755 17 H 1.126450 2.116550 2.999543 3.490065 3.260419 18 H 2.208372 1.102431 2.157821 3.400614 3.816722 19 H 3.482733 2.164708 1.100835 2.176165 3.390650 20 H 3.991774 3.390647 2.176140 1.100842 2.164623 21 H 3.512020 3.816481 3.400527 2.157801 1.102398 22 H 1.122461 2.152652 3.380422 3.827921 3.296820 23 H 2.168960 3.260311 3.489651 2.999432 2.116426 16 17 18 19 20 16 H 0.000000 17 H 2.898786 0.000000 18 H 4.172749 2.593943 0.000000 19 H 4.924062 3.858100 2.505345 0.000000 20 H 4.304506 4.530525 4.302961 2.498626 0.000000 21 H 2.490438 4.217138 4.898083 4.302944 2.505414 22 H 2.287776 1.800317 2.490764 4.304455 4.923750 23 H 1.800309 2.256397 4.216723 4.529947 3.858155 21 22 23 21 H 0.000000 22 H 4.172024 0.000000 23 H 2.594692 2.898889 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 1.463646 1.139258 -0.246477 2 6 0 0.282678 0.697372 -1.041446 3 6 0 0.282549 -0.697266 -1.041085 4 6 0 1.463547 -1.138696 -0.245536 5 8 0 2.150556 0.000382 0.219725 6 1 0 -0.178302 1.360018 -1.777094 7 1 0 -0.176629 -1.360023 -1.777903 8 8 0 1.941708 -2.219962 0.056109 9 8 0 1.941555 2.220633 0.055197 10 6 0 -2.404498 0.761650 -0.503878 11 6 0 -2.403806 -0.760957 -0.505635 12 6 0 -1.315370 -1.363035 0.313818 13 6 0 -0.821572 -0.706244 1.422589 14 6 0 -0.821871 0.704048 1.423913 15 6 0 -1.316557 1.362750 0.316814 16 1 0 -2.353024 1.145515 -1.557459 17 1 0 -3.381112 -1.128819 -0.083214 18 1 0 -1.166117 -2.449153 0.197947 19 1 0 -0.283488 -1.251061 2.213461 20 1 0 -0.283761 1.247564 2.215671 21 1 0 -1.166959 2.448928 0.202270 22 1 0 -2.351597 -1.142259 -1.560055 23 1 0 -3.382042 1.127576 -0.080329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582490 0.8608776 0.6516070 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8721641328 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=899243. SCF Done: E(RAM1) = -0.523754847394E-01 A.U. after 17 cycles Convg = 0.3022D-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 -- -1.55512 -1.45835 -1.44322 -1.36893 -1.23468 Alpha occ. eigenvalues -- -1.19128 -1.18540 -0.97058 -0.89560 -0.86708 Alpha occ. eigenvalues -- -0.83319 -0.81398 -0.68209 -0.66109 -0.64650 Alpha occ. eigenvalues -- -0.64452 -0.63031 -0.60006 -0.58854 -0.57214 Alpha occ. eigenvalues -- -0.55346 -0.54820 -0.54307 -0.53069 -0.52256 Alpha occ. eigenvalues -- -0.47834 -0.47237 -0.45793 -0.45412 -0.44483 Alpha occ. eigenvalues -- -0.43100 -0.42483 -0.37130 -0.34395 Alpha virt. eigenvalues -- -0.03720 -0.01908 0.03056 0.05420 0.06702 Alpha virt. eigenvalues -- 0.06767 0.09047 0.10411 0.11489 0.11689 Alpha virt. eigenvalues -- 0.11834 0.12960 0.13627 0.13842 0.14086 Alpha virt. eigenvalues -- 0.14370 0.14588 0.15078 0.15320 0.15494 Alpha virt. eigenvalues -- 0.16056 0.16378 0.17799 0.18486 0.19344 Alpha virt. eigenvalues -- 0.19601 0.22729 0.23053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.199408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198406 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678440 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258201 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822602 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.261979 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.262003 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138301 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.099764 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.149823 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150123 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.099482 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.911449 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861457 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.847827 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847829 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861423 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.911499 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900371 Mulliken atomic charges: 1 1 C 0.321699 2 C -0.199408 3 C -0.198406 4 C 0.321560 5 O -0.258201 6 H 0.177424 7 H 0.177398 8 O -0.261979 9 O -0.262003 10 C -0.138345 11 C -0.138301 12 C -0.099764 13 C -0.149823 14 C -0.150123 15 C -0.099482 16 H 0.088551 17 H 0.099608 18 H 0.138543 19 H 0.152173 20 H 0.152171 21 H 0.138577 22 H 0.088501 23 H 0.099629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321699 2 C -0.021984 3 C -0.021008 4 C 0.321560 5 O -0.258201 8 O -0.261979 9 O -0.262003 10 C 0.049835 11 C 0.049808 12 C 0.038780 13 C 0.002349 14 C 0.002048 15 C 0.039095 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6453 Y= -0.0027 Z= -2.0369 Tot= 6.0015 N-N= 4.688721641328D+02 E-N=-8.398828438952D+02 KE=-4.712762895085D+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 -0.000024582 0.000063939 -0.000017398 2 6 0.008049510 -0.003461897 -0.006850709 3 6 0.008208160 0.003484533 -0.006961038 4 6 0.000063705 -0.000050023 -0.000154867 5 8 -0.000015497 -0.000000431 0.000075042 6 1 0.000023101 0.000023513 0.000021210 7 1 0.000009845 -0.000008407 0.000035951 8 8 -0.000018549 -0.000005993 0.000037761 9 8 0.000004801 -0.000001856 -0.000006331 10 6 0.000041906 -0.000122652 -0.000004394 11 6 0.000044358 0.000120503 0.000004201 12 6 -0.008274733 -0.003362555 0.006956164 13 6 0.000032983 0.000008962 0.000018983 14 6 0.000026890 0.000003006 0.000019814 15 6 -0.008112472 0.003312189 0.006828113 16 1 -0.000022054 0.000014221 0.000033244 17 1 -0.000017939 -0.000009343 -0.000022788 18 1 0.000032583 -0.000053857 0.000013787 19 1 -0.000008240 -0.000011883 -0.000007386 20 1 -0.000008980 0.000009470 -0.000009406 21 1 0.000025413 0.000056743 0.000014644 22 1 -0.000033343 -0.000026302 -0.000002004 23 1 -0.000026866 0.000018119 -0.000022594 ------------------------------------------------------------------- Cartesian Forces: Max 0.008274733 RMS 0.002700920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002584833 RMS 0.000407057 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006681 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 1.463644 1.139183 -0.246569 2 6 0 0.282824 0.697254 -1.041550 3 6 0 0.282632 -0.697305 -1.041143 4 6 0 1.463587 -1.138742 -0.245599 5 8 0 2.150575 0.000319 0.219635 6 1 0 -0.178176 1.359890 -1.777082 7 1 0 -0.176568 -1.360048 -1.777918 8 8 0 1.941722 -2.220012 0.056070 9 8 0 1.941502 2.220580 0.055110 10 6 0 -2.404512 0.761694 -0.503820 11 6 0 -2.403768 -0.760949 -0.505652 12 6 0 -1.315334 -1.363031 0.313794 13 6 0 -0.821599 -0.706199 1.422590 14 6 0 -0.821983 0.704156 1.424008 15 6 0 -1.316804 1.362883 0.317037 16 1 0 -2.352972 1.145532 -1.557455 17 1 0 -3.381087 -1.128779 -0.083235 18 1 0 -1.166051 -2.449148 0.197919 19 1 0 -0.283505 -1.251023 2.213450 20 1 0 -0.283871 1.247697 2.215747 21 1 0 -1.167129 2.448904 0.202430 22 1 0 -2.351522 -1.142248 -1.560079 23 1 0 -3.382067 1.127606 -0.080284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490514 0.000000 3 C 2.323537 1.394559 0.000000 4 C 2.277925 2.323493 1.490775 0.000000 5 O 1.409338 2.358983 2.359121 1.409203 0.000000 6 H 2.255383 1.092068 2.232935 3.359164 3.355353 7 H 3.358792 2.232884 1.092214 2.255457 3.355057 8 O 3.406514 3.530886 2.505013 1.220149 2.236122 9 O 1.220155 2.504874 3.530959 3.406445 2.236144 10 C 3.895036 2.741364 3.104535 4.317467 4.674601 11 C 4.316769 3.103436 2.739990 3.894455 4.674142 12 C 3.781243 2.938680 2.198304 2.843524 3.725603 13 C 3.378441 3.043257 2.699886 2.862171 3.283305 14 C 2.864291 2.701781 3.043227 3.377526 3.283596 15 C 2.845801 2.201734 2.940616 3.782230 3.726767 16 H 4.035470 2.722963 3.257151 4.637347 4.975088 17 H 5.351798 4.204403 3.811377 4.847404 5.653838 18 H 4.470903 3.679044 2.588997 2.971340 4.123150 19 H 3.849325 3.835562 3.349550 3.018585 3.386134 20 H 3.021355 3.351733 3.835530 3.847977 3.386288 21 H 2.972867 2.591935 3.680613 4.471309 4.123473 22 H 4.635270 3.254600 2.721404 4.035211 4.974106 23 H 4.848577 3.813222 4.205183 5.352011 5.654278 6 7 8 9 10 6 H 0.000000 7 H 2.719938 0.000000 8 O 4.546439 2.930904 0.000000 9 O 2.930998 4.546109 4.440592 0.000000 10 C 2.633553 3.329992 5.300358 4.618288 0.000000 11 C 3.326822 2.634008 4.618190 5.299559 1.522644 12 C 3.616515 2.381607 3.377759 4.849347 2.523738 13 C 3.862721 3.329689 3.434378 4.250972 2.893333 14 C 3.330382 3.863913 4.249715 3.436607 2.494840 15 C 2.383656 3.619852 4.850076 3.379469 1.489410 16 H 2.196342 3.326149 5.689881 4.711539 1.122558 17 H 4.395592 3.632407 5.435301 6.290254 2.168981 18 H 4.402872 2.463563 3.119435 5.611028 3.512225 19 H 4.769937 3.994288 3.247286 4.654150 3.991648 20 H 3.995803 4.770871 4.652148 3.250714 3.482723 21 H 2.466262 4.405804 5.611164 3.120484 2.208299 22 H 3.321328 2.196660 4.712267 5.687487 2.177955 23 H 3.632904 4.398364 6.290299 5.436295 1.126449 11 12 13 14 15 11 C 0.000000 12 C 1.489524 0.000000 13 C 2.494869 1.380084 0.000000 14 C 2.893468 2.397756 1.410356 0.000000 15 C 2.523682 2.725917 2.397619 1.379911 0.000000 16 H 2.177967 3.297143 3.828143 3.380512 2.152813 17 H 1.126450 2.116563 2.999510 3.490049 3.260347 18 H 2.208386 1.102435 2.157854 3.400735 3.816870 19 H 3.482700 2.164697 1.100835 2.176213 3.390663 20 H 3.991820 3.390759 2.176226 1.100842 2.164560 21 H 3.511952 3.816440 3.400420 2.157667 1.102261 22 H 1.122469 2.152633 3.380402 3.827986 3.296952 23 H 2.169020 3.260361 3.489622 2.999372 2.116253 16 17 18 19 20 16 H 0.000000 17 H 2.898765 0.000000 18 H 4.172750 2.593995 0.000000 19 H 4.924012 3.858072 2.505345 0.000000 20 H 4.304494 4.530530 4.303084 2.498721 0.000000 21 H 2.490421 4.216993 4.898054 4.302843 2.505292 22 H 2.287782 1.800349 2.490760 4.304422 4.923808 23 H 1.800387 2.256387 4.216787 4.529920 3.858108 21 22 23 21 H 0.000000 22 H 4.172002 0.000000 23 H 2.594553 2.898975 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 1.463514 1.139364 -0.246554 2 6 0 0.282746 0.697297 -1.041535 3 6 0 0.282719 -0.697263 -1.041127 4 6 0 1.463725 -1.138560 -0.245584 5 8 0 2.150580 0.000581 0.219650 6 1 0 -0.178332 1.359878 -1.777066 7 1 0 -0.176403 -1.360060 -1.777903 8 8 0 1.941988 -2.219774 0.056085 9 8 0 1.941245 2.220818 0.055125 10 6 0 -2.404597 0.761420 -0.503805 11 6 0 -2.403673 -0.761223 -0.505637 12 6 0 -1.315169 -1.363177 0.313809 13 6 0 -0.821512 -0.706287 1.422605 14 6 0 -0.822061 0.704068 1.424023 15 6 0 -1.316960 1.362737 0.317052 16 1 0 -2.353102 1.145264 -1.557440 17 1 0 -3.380949 -1.129168 -0.083219 18 1 0 -1.165757 -2.449276 0.197934 19 1 0 -0.283353 -1.251047 2.213465 20 1 0 -0.284014 1.247673 2.215762 21 1 0 -1.167413 2.448776 0.202445 22 1 0 -2.351383 -1.142516 -1.560064 23 1 0 -3.382195 1.127217 -0.080269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582133 0.8608506 0.6515953 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8694075348 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=899243. SCF Done: E(RAM1) = -0.523881821989E-01 A.U. after 10 cycles Convg = 0.7317D-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 0.000016083 0.000095680 0.000015774 2 6 0.008033344 -0.003476073 -0.006883417 3 6 0.008216503 0.003491301 -0.007006349 4 6 0.000080854 -0.000087329 -0.000128513 5 8 0.000020549 0.000011857 0.000100506 6 1 -0.000018057 0.000056834 -0.000000187 7 1 -0.000008884 -0.000025878 0.000028616 8 8 -0.000016174 -0.000009857 0.000036816 9 8 0.000011060 -0.000002128 -0.000002242 10 6 0.000029863 -0.000143573 -0.000042932 11 6 0.000048877 0.000143417 0.000003121 12 6 -0.008293567 -0.003329588 0.007048189 13 6 0.000017055 -0.000021231 -0.000029749 14 6 0.000017434 -0.000005838 -0.000012268 15 6 -0.008099499 0.003223252 0.006861069 16 1 -0.000022837 0.000011758 0.000063938 17 1 -0.000015402 -0.000014905 -0.000024724 18 1 0.000034034 -0.000047795 0.000014424 19 1 -0.000004369 -0.000007513 -0.000008741 20 1 -0.000006542 -0.000000296 -0.000006934 21 1 0.000034150 0.000145218 0.000004000 22 1 -0.000037465 -0.000018263 0.000003287 23 1 -0.000037009 0.000010949 -0.000033683 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293567 RMS 0.002706789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002590544 RMS 0.000406547 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00023812 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463686 1.139304 -0.246540 2 6 0 0.282761 0.697411 -1.041503 3 6 0 0.282695 -0.697148 -1.041189 4 6 0 1.463545 -1.138621 -0.245628 5 8 0 2.150575 0.000447 0.219635 6 1 0 -0.178242 1.360043 -1.777109 7 1 0 -0.176502 -1.359895 -1.777890 8 8 0 1.941657 -2.219907 0.056022 9 8 0 1.941567 2.220685 0.055158 10 6 0 -2.404460 0.761640 -0.503895 11 6 0 -2.403820 -0.761003 -0.505577 12 6 0 -1.315617 -1.363168 0.314041 13 6 0 -0.821684 -0.706352 1.422683 14 6 0 -0.821898 0.704003 1.423914 15 6 0 -1.316522 1.362746 0.316790 16 1 0 -2.352949 1.145502 -1.557483 17 1 0 -3.381137 -1.128851 -0.083169 18 1 0 -1.166286 -2.449129 0.198107 19 1 0 -0.283598 -1.251194 2.213537 20 1 0 -0.283778 1.247526 2.215660 21 1 0 -1.166895 2.448923 0.202242 22 1 0 -2.351545 -1.142278 -1.560051 23 1 0 -3.382017 1.127534 -0.080350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490577 0.000000 3 C 2.323523 1.394559 0.000000 4 C 2.277925 2.323506 1.490712 0.000000 5 O 1.409301 2.359016 2.359087 1.409240 0.000000 6 H 2.255503 1.092117 2.232952 3.359199 3.355425 7 H 3.358756 2.232867 1.092165 2.255337 3.354985 8 O 3.406508 3.530898 2.504959 1.220149 2.236155 9 O 1.220155 2.504928 3.530946 3.406452 2.236111 10 C 3.895049 2.741223 3.104440 4.317308 4.674532 11 C 4.316928 3.103531 2.740131 3.894442 4.674212 12 C 3.781685 2.939098 2.198825 2.843834 3.725969 13 C 3.378707 3.043446 2.700075 2.862235 3.283476 14 C 2.864227 2.701592 3.043038 3.377259 3.283425 15 C 2.845492 2.201213 2.940198 3.781788 3.726401 16 H 4.035507 2.722865 3.257076 4.637220 4.975041 17 H 5.351964 4.204496 3.811540 4.847415 5.653923 18 H 4.471164 3.679278 2.589370 2.971589 4.123403 19 H 3.849605 3.835767 3.349760 3.018720 3.386363 20 H 3.021219 3.351523 3.835324 3.847697 3.386059 21 H 2.972618 2.591563 3.680379 4.471048 4.123220 22 H 4.635398 3.254676 2.721503 4.035174 4.974152 23 H 4.848566 3.813059 4.205091 5.351845 5.654192 6 7 8 9 10 6 H 0.000000 7 H 2.719938 0.000000 8 O 4.546469 2.930777 0.000000 9 O 2.931125 4.546079 4.440592 0.000000 10 C 2.633478 3.329830 5.300175 4.618366 0.000000 11 C 3.326985 2.634084 4.618112 5.299743 1.522644 12 C 3.616961 2.381967 3.377929 4.849770 2.523768 13 C 3.862988 3.329722 3.434336 4.251262 2.893420 14 C 3.330349 3.863645 4.249425 3.436649 2.494848 15 C 2.383296 3.619406 4.849653 3.379298 1.489449 16 H 2.196273 3.326036 5.689729 4.711635 1.122521 17 H 4.395744 3.632512 5.435247 6.290445 2.169070 18 H 4.403124 2.463873 3.119621 5.611270 3.512110 19 H 4.770211 3.994343 3.247312 4.654450 3.991740 20 H 3.995747 4.770596 4.651847 3.250687 3.482722 21 H 2.465952 4.405552 5.610921 3.120298 2.208420 22 H 3.321441 2.196730 4.712171 5.687638 2.177882 23 H 3.632799 4.398212 6.290108 5.436349 1.126449 11 12 13 14 15 11 C 0.000000 12 C 1.489484 0.000000 13 C 2.494860 1.380024 0.000000 14 C 2.893381 2.397660 1.410355 0.000000 15 C 2.523651 2.725916 2.397714 1.379971 0.000000 16 H 2.178040 3.297285 3.828254 3.380498 2.152737 17 H 1.126450 2.116378 2.999483 3.490036 3.260468 18 H 2.208264 1.102294 2.157687 3.400507 3.816680 19 H 3.482701 2.164644 1.100835 2.176251 3.390762 20 H 3.991728 3.390659 2.176188 1.100842 2.164612 21 H 3.512067 3.816629 3.400648 2.157834 1.102402 22 H 1.122506 2.152710 3.380416 3.827874 3.296809 23 H 2.168930 3.260238 3.489635 2.999399 2.116439 16 17 18 19 20 16 H 0.000000 17 H 2.898871 0.000000 18 H 4.172726 2.593804 0.000000 19 H 4.924120 3.858053 2.505223 0.000000 20 H 4.304473 4.530498 4.302859 2.498721 0.000000 21 H 2.490434 4.217202 4.898054 4.303067 2.505414 22 H 2.287783 1.800395 2.490747 4.304443 4.923700 23 H 1.800341 2.256386 4.216577 4.529951 3.858127 21 22 23 21 H 0.000000 22 H 4.172025 0.000000 23 H 2.594744 2.898868 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 1.463825 1.139121 -0.246525 2 6 0 0.282849 0.697368 -1.041488 3 6 0 0.282617 -0.697191 -1.041174 4 6 0 1.463414 -1.138803 -0.245612 5 8 0 2.150580 0.000183 0.219650 6 1 0 -0.178076 1.360055 -1.777094 7 1 0 -0.176659 -1.359883 -1.777875 8 8 0 1.941398 -2.220146 0.056037 9 8 0 1.941835 2.220445 0.055173 10 6 0 -2.404364 0.761916 -0.503880 11 6 0 -2.403905 -0.760727 -0.505562 12 6 0 -1.315774 -1.363021 0.314056 13 6 0 -0.821763 -0.706263 1.422698 14 6 0 -0.821810 0.704092 1.423929 15 6 0 -1.316356 1.362893 0.316805 16 1 0 -2.352809 1.145772 -1.557468 17 1 0 -3.381266 -1.128459 -0.083154 18 1 0 -1.166571 -2.449000 0.198122 19 1 0 -0.283742 -1.251170 2.213552 20 1 0 -0.283625 1.247551 2.215675 21 1 0 -1.166599 2.449052 0.202257 22 1 0 -2.351676 -1.142009 -1.560036 23 1 0 -3.381879 1.127926 -0.080335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582135 0.8608506 0.6515953 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8694165907 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=899243. SCF Done: E(RAM1) = -0.523883739765E-01 A.U. after 10 cycles Convg = 0.2823D-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 -0.000007320 0.000101406 0.000009069 2 6 0.008057656 -0.003468768 -0.006896218 3 6 0.008192455 0.003498978 -0.006993876 4 6 0.000104242 -0.000081807 -0.000121681 5 8 0.000020651 -0.000012734 0.000100563 6 1 0.000004365 0.000040973 0.000013903 7 1 -0.000031424 -0.000041839 0.000014509 8 8 -0.000012299 -0.000005694 0.000041843 9 8 0.000007166 0.000002002 -0.000007300 10 6 0.000046370 -0.000145451 -0.000005559 11 6 0.000032299 0.000141459 -0.000034440 12 6 -0.008261985 -0.003274137 0.006989761 13 6 0.000023514 0.000017544 -0.000013230 14 6 0.000010944 0.000033621 -0.000028783 15 6 -0.008131211 0.003279139 0.006920040 16 1 -0.000026167 0.000006202 0.000038465 17 1 -0.000028103 -0.000002170 -0.000033868 18 1 0.000041385 -0.000142229 0.000002964 19 1 -0.000005805 -0.000002142 -0.000004910 20 1 -0.000005099 0.000005112 -0.000010777 21 1 0.000026856 0.000050687 0.000015273 22 1 -0.000034157 -0.000023860 0.000028766 23 1 -0.000024334 0.000023709 -0.000024514 ------------------------------------------------------------------- Cartesian Forces: Max 0.008261985 RMS 0.002706744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002570939 RMS 0.000406527 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 --- -0.01748 0.00759 0.00889 0.00901 0.01395 Eigenvalues --- 0.01408 0.01837 0.01894 0.02322 0.02420 Eigenvalues --- 0.02447 0.03056 0.03124 0.03421 0.03530 Eigenvalues --- 0.03631 0.03676 0.03890 0.04092 0.04303 Eigenvalues --- 0.04469 0.04812 0.05012 0.05552 0.05751 Eigenvalues --- 0.06516 0.06758 0.07151 0.07393 0.07898 Eigenvalues --- 0.08109 0.08583 0.09230 0.09275 0.10800 Eigenvalues --- 0.12015 0.12446 0.12555 0.14498 0.15308 Eigenvalues --- 0.15838 0.16772 0.17372 0.22306 0.22611 Eigenvalues --- 0.24493 0.25270 0.25750 0.26310 0.27212 Eigenvalues --- 0.27502 0.30512 0.30919 0.30919 0.31335 Eigenvalues --- 0.33402 0.33590 0.33592 0.37137 0.40693 Eigenvalues --- 0.43043 0.95315 0.95318 Eigenvectors required to have negative eigenvalues: R9 R15 R4 R11 R17 1 0.32149 0.31850 0.22390 0.22155 0.22064 R21 R23 R25 R8 R16 1 0.22039 0.19186 0.18784 0.16638 0.16567 RFO step: Lambda0=2.568998649D-03 Lambda=-6.77486527D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00813252 RMS(Int)= 0.00020571 Iteration 2 RMS(Cart)= 0.00011797 RMS(Int)= 0.00012628 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00056 0.00000 -0.01353 -0.01348 2.80337 R2 2.66326 -0.00011 0.00000 -0.00795 -0.00807 2.65519 R3 2.30576 0.00000 0.00000 -0.00078 -0.00078 2.30498 R4 5.37718 0.00136 0.00000 -0.08118 -0.08135 5.29583 R5 2.63548 -0.00069 0.00000 0.01577 0.01573 2.65122 R6 2.06385 -0.00044 0.00000 -0.00049 -0.00045 2.06341 R7 5.18006 0.00102 0.00000 -0.04613 -0.04618 5.13388 R8 5.10508 0.00162 0.00000 -0.05560 -0.05538 5.04970 R9 4.15961 0.00255 0.00000 -0.11592 -0.11605 4.04356 R10 5.14548 0.00036 0.00000 -0.01433 -0.01430 5.13118 R11 4.89736 0.00153 0.00000 -0.08270 -0.08266 4.81469 R12 2.81722 -0.00057 0.00000 -0.01350 -0.01344 2.80378 R13 2.06404 -0.00046 0.00000 -0.00030 -0.00024 2.06380 R14 5.17773 0.00104 0.00000 -0.04392 -0.04396 5.13377 R15 4.15411 0.00258 0.00000 -0.10715 -0.10727 4.04685 R16 5.10186 0.00164 0.00000 -0.05231 -0.05211 5.04975 R17 4.89251 0.00155 0.00000 -0.07572 -0.07570 4.81681 R18 5.14272 0.00038 0.00000 -0.01348 -0.01344 5.12928 R19 2.66307 -0.00011 0.00000 -0.00796 -0.00809 2.65498 R20 2.30575 0.00001 0.00000 -0.00077 -0.00077 2.30498 R21 5.37347 0.00140 0.00000 -0.07434 -0.07451 5.29895 R22 4.97650 0.00053 0.00000 -0.00811 -0.00807 4.96844 R23 4.50377 0.00153 0.00000 -0.06438 -0.06435 4.43942 R24 4.97751 0.00054 0.00000 -0.00699 -0.00694 4.97056 R25 4.50058 0.00156 0.00000 -0.05757 -0.05755 4.44302 R26 2.87731 0.00023 0.00000 0.00266 0.00276 2.88007 R27 2.81466 -0.00020 0.00000 0.00150 0.00168 2.81634 R28 2.12124 0.00020 0.00000 0.00232 0.00225 2.12349 R29 2.12868 0.00002 0.00000 -0.00033 -0.00033 2.12835 R30 2.81480 -0.00021 0.00000 0.00145 0.00157 2.81637 R31 2.12868 0.00001 0.00000 -0.00036 -0.00036 2.12832 R32 2.12114 0.00023 0.00000 0.00256 0.00249 2.12363 R33 2.60795 -0.00010 0.00000 0.02386 0.02372 2.63167 R34 2.08329 -0.00053 0.00000 0.00146 0.00139 2.08469 R35 2.66507 0.00053 0.00000 -0.01356 -0.01347 2.65160 R36 2.08028 0.00000 0.00000 0.00093 0.00093 2.08120 R37 2.60773 -0.00010 0.00000 0.02392 0.02381 2.63154 R38 2.08029 -0.00001 0.00000 0.00092 0.00092 2.08121 R39 2.08323 -0.00052 0.00000 0.00144 0.00136 2.08459 A1 1.89971 -0.00014 0.00000 0.00118 0.00125 1.90096 A2 2.35308 0.00005 0.00000 -0.00140 -0.00135 2.35173 A3 2.03029 0.00009 0.00000 0.00022 0.00010 2.03039 A4 2.06486 0.00001 0.00000 0.00030 0.00027 2.06513 A5 1.83811 -0.00033 0.00000 0.01233 0.01242 1.85052 A6 1.87170 0.00015 0.00000 -0.00300 -0.00308 1.86862 A7 2.11037 -0.00006 0.00000 -0.00469 -0.00512 2.10525 A8 2.29846 -0.00036 0.00000 0.01748 0.01746 2.31591 A9 1.40656 -0.00002 0.00000 0.00502 0.00500 1.41156 A10 2.53079 -0.00036 0.00000 0.01543 0.01530 2.54608 A11 1.55766 -0.00015 0.00000 0.00855 0.00851 1.56617 A12 2.22292 0.00010 0.00000 -0.00807 -0.00838 2.21454 A13 1.59411 0.00009 0.00000 -0.00081 -0.00080 1.59330 A14 1.57299 0.00012 0.00000 -0.00252 -0.00254 1.57045 A15 1.87765 0.00003 0.00000 0.00350 0.00350 1.88115 A16 1.73609 0.00006 0.00000 0.00007 0.00005 1.73614 A17 2.31270 -0.00021 0.00000 0.01091 0.01098 2.32368 A18 2.02709 -0.00049 0.00000 0.03140 0.03152 2.05862 A19 0.88138 -0.00013 0.00000 0.01192 0.01202 0.89340 A20 1.24198 -0.00013 0.00000 0.01442 0.01445 1.25644 A21 0.95227 -0.00032 0.00000 0.01328 0.01325 0.96552 A22 0.85222 -0.00030 0.00000 0.01000 0.01001 0.86224 A23 1.34566 -0.00034 0.00000 0.01632 0.01626 1.36192 A24 0.83883 -0.00037 0.00000 0.01593 0.01600 0.85483 A25 0.88138 -0.00016 0.00000 0.00635 0.00624 0.88762 A26 0.97430 -0.00021 0.00000 0.00724 0.00719 0.98148 A27 1.87147 0.00015 0.00000 -0.00266 -0.00272 1.86875 A28 2.22264 0.00010 0.00000 -0.00771 -0.00800 2.21464 A29 1.59419 0.00008 0.00000 -0.00132 -0.00131 1.59287 A30 1.87873 0.00002 0.00000 0.00272 0.00273 1.88146 A31 1.57440 0.00011 0.00000 -0.00316 -0.00318 1.57121 A32 2.31426 -0.00023 0.00000 0.00951 0.00958 2.32384 A33 1.73509 0.00006 0.00000 -0.00014 -0.00016 1.73493 A34 2.10988 -0.00005 0.00000 -0.00479 -0.00519 2.10469 A35 2.29899 -0.00036 0.00000 0.01698 0.01696 2.31596 A36 1.40608 -0.00001 0.00000 0.00500 0.00499 1.41107 A37 1.55831 -0.00014 0.00000 0.00843 0.00839 1.56671 A38 2.53243 -0.00035 0.00000 0.01478 0.01466 2.54709 A39 2.02823 -0.00049 0.00000 0.03056 0.03068 2.05891 A40 1.24192 -0.00013 0.00000 0.01423 0.01427 1.25619 A41 0.88307 -0.00014 0.00000 0.01153 0.01162 0.89469 A42 0.95283 -0.00032 0.00000 0.01287 0.01283 0.96566 A43 0.85283 -0.00030 0.00000 0.00936 0.00938 0.86220 A44 0.88204 -0.00015 0.00000 0.00606 0.00596 0.88800 A45 0.83954 -0.00038 0.00000 0.01521 0.01529 0.85483 A46 1.34655 -0.00034 0.00000 0.01580 0.01574 1.36229 A47 0.97522 -0.00021 0.00000 0.00672 0.00667 0.98189 A48 1.89973 -0.00014 0.00000 0.00097 0.00102 1.90075 A49 2.35290 0.00004 0.00000 -0.00109 -0.00104 2.35185 A50 2.03043 0.00009 0.00000 0.00013 0.00003 2.03046 A51 2.06605 0.00000 0.00000 0.00011 0.00009 2.06614 A52 1.83842 -0.00033 0.00000 0.01174 0.01182 1.85024 A53 1.88216 -0.00002 0.00000 0.00345 0.00337 1.88553 A54 1.54667 -0.00008 0.00000 0.00160 0.00160 1.54827 A55 2.77088 0.00026 0.00000 -0.01728 -0.01732 2.75357 A56 1.79905 -0.00014 0.00000 -0.00049 -0.00062 1.79843 A57 0.96398 -0.00012 0.00000 0.00871 0.00880 0.97278 A58 2.57100 0.00023 0.00000 -0.00570 -0.00548 2.56552 A59 1.98654 0.00019 0.00000 -0.00612 -0.00630 1.98024 A60 1.91863 -0.00009 0.00000 0.00170 0.00163 1.92026 A61 1.90252 -0.00010 0.00000 0.00847 0.00828 1.91080 A62 1.92374 0.00012 0.00000 -0.00826 -0.00811 1.91563 A63 1.87088 -0.00034 0.00000 0.00794 0.00795 1.87882 A64 1.85628 0.00021 0.00000 -0.00318 -0.00294 1.85334 A65 1.54822 -0.00009 0.00000 0.00053 0.00052 1.54874 A66 2.76933 0.00026 0.00000 -0.01616 -0.01620 2.75313 A67 1.80121 -0.00015 0.00000 -0.00154 -0.00165 1.79956 A68 2.56893 0.00024 0.00000 -0.00520 -0.00500 2.56393 A69 0.96389 -0.00011 0.00000 0.00823 0.00831 0.97220 A70 1.98658 0.00019 0.00000 -0.00589 -0.00606 1.98051 A71 1.90259 -0.00010 0.00000 0.00885 0.00868 1.91127 A72 1.91857 -0.00009 0.00000 0.00155 0.00149 1.92006 A73 1.87095 -0.00035 0.00000 0.00668 0.00668 1.87764 A74 1.92356 0.00013 0.00000 -0.00746 -0.00732 1.91624 A75 1.85635 0.00022 0.00000 -0.00323 -0.00301 1.85334 A76 0.87611 -0.00050 0.00000 0.00910 0.00917 0.88527 A77 2.18220 -0.00070 0.00000 0.02434 0.02451 2.20671 A78 1.33956 -0.00002 0.00000 0.00906 0.00901 1.34856 A79 1.49547 -0.00022 0.00000 0.00864 0.00863 1.50410 A80 2.13406 -0.00055 0.00000 0.01941 0.01941 2.15347 A81 1.41436 -0.00007 0.00000 0.00586 0.00591 1.42027 A82 2.10724 0.00001 0.00000 -0.00523 -0.00574 2.10151 A83 2.02565 0.00021 0.00000 -0.00574 -0.00608 2.01957 A84 2.10003 0.00011 0.00000 -0.00384 -0.00414 2.09589 A85 1.56841 -0.00012 0.00000 0.00192 0.00195 1.57036 A86 2.04580 -0.00017 0.00000 0.00993 0.00986 2.05566 A87 2.06757 0.00013 0.00000 -0.00771 -0.00779 2.05978 A88 2.11362 -0.00019 0.00000 -0.00009 0.00007 2.11370 A89 2.08787 0.00008 0.00000 0.00654 0.00644 2.09431 A90 1.56738 -0.00012 0.00000 0.00376 0.00377 1.57116 A91 2.04623 -0.00017 0.00000 0.00984 0.00977 2.05599 A92 2.06765 0.00014 0.00000 -0.00810 -0.00817 2.05947 A93 2.08782 0.00008 0.00000 0.00674 0.00661 2.09443 A94 2.11364 -0.00019 0.00000 0.00008 0.00026 2.11390 A95 0.87545 -0.00049 0.00000 0.01037 0.01046 0.88591 A96 2.18083 -0.00069 0.00000 0.02732 0.02751 2.20834 A97 1.33982 -0.00002 0.00000 0.01035 0.01027 1.35009 A98 1.49495 -0.00021 0.00000 0.00895 0.00894 1.50389 A99 2.13306 -0.00053 0.00000 0.02215 0.02217 2.15523 A100 1.41520 -0.00007 0.00000 0.00593 0.00599 1.42119 A101 2.10745 0.00001 0.00000 -0.00572 -0.00632 2.10113 A102 2.02584 0.00021 0.00000 -0.00620 -0.00662 2.01922 A103 2.10021 0.00011 0.00000 -0.00446 -0.00483 2.09538 D1 -0.00209 0.00014 0.00000 -0.00897 -0.00899 -0.01108 D2 -2.75786 -0.00035 0.00000 0.02969 0.02965 -2.72821 D3 1.88294 0.00021 0.00000 -0.00252 -0.00257 1.88037 D4 1.51959 0.00024 0.00000 -0.00951 -0.00956 1.51003 D5 2.40720 -0.00006 0.00000 0.01543 0.01576 2.42296 D6 2.34897 -0.00011 0.00000 0.00563 0.00568 2.35465 D7 3.12267 0.00005 0.00000 -0.00901 -0.00902 3.11365 D8 0.36690 -0.00044 0.00000 0.02965 0.02962 0.39652 D9 -1.27548 0.00011 0.00000 -0.00255 -0.00260 -1.27808 D10 -1.63884 0.00015 0.00000 -0.00955 -0.00958 -1.64842 D11 -0.75122 -0.00015 0.00000 0.01539 0.01573 -0.73549 D12 -0.80946 -0.00020 0.00000 0.00559 0.00565 -0.80381 D13 0.00322 -0.00023 0.00000 0.01402 0.01411 0.01733 D14 -3.12505 -0.00015 0.00000 0.01407 0.01415 -3.11091 D15 0.94227 0.00024 0.00000 -0.00531 -0.00534 0.93693 D16 -2.13366 0.00003 0.00000 0.00285 0.00288 -2.13078 D17 -1.48823 -0.00015 0.00000 0.00934 0.00942 -1.47881 D18 0.57913 -0.00022 0.00000 0.01228 0.01229 0.59142 D19 2.71819 -0.00004 0.00000 0.00215 0.00202 2.72021 D20 1.84481 0.00021 0.00000 -0.00970 -0.00974 1.83507 D21 2.49024 0.00003 0.00000 -0.00320 -0.00320 2.48704 D22 -1.72559 -0.00004 0.00000 -0.00027 -0.00033 -1.72591 D23 0.41347 0.00014 0.00000 -0.01039 -0.01060 0.40288 D24 0.00016 0.00000 0.00000 0.00051 0.00051 0.00067 D25 -2.72049 -0.00049 0.00000 0.03956 0.03947 -2.68101 D26 2.35229 -0.00031 0.00000 0.01770 0.01765 2.36994 D27 1.84579 -0.00016 0.00000 0.01418 0.01420 1.86000 D28 1.39956 0.00001 0.00000 0.00489 0.00488 1.40444 D29 1.84160 -0.00019 0.00000 0.01568 0.01572 1.85731 D30 2.74360 -0.00031 0.00000 0.02039 0.02031 2.76391 D31 2.72345 0.00048 0.00000 -0.04031 -0.04022 2.68323 D32 0.00280 -0.00001 0.00000 -0.00126 -0.00126 0.00155 D33 -1.20760 0.00018 0.00000 -0.02313 -0.02308 -1.23068 D34 -1.71410 0.00032 0.00000 -0.02664 -0.02653 -1.74063 D35 -2.16033 0.00050 0.00000 -0.03593 -0.03585 -2.19619 D36 -1.71829 0.00030 0.00000 -0.02515 -0.02501 -1.74331 D37 -0.81629 0.00018 0.00000 -0.02043 -0.02042 -0.83671 D38 -2.35142 0.00030 0.00000 -0.01734 -0.01729 -2.36872 D39 1.21111 -0.00019 0.00000 0.02171 0.02167 1.23279 D40 0.00071 0.00000 0.00000 -0.00015 -0.00015 0.00056 D41 -0.50579 0.00014 0.00000 -0.00367 -0.00360 -0.50939 D42 -0.95202 0.00032 0.00000 -0.01296 -0.01292 -0.96495 D43 -0.50998 0.00012 0.00000 -0.00217 -0.00208 -0.51207 D44 0.39202 -0.00001 0.00000 0.00254 0.00251 0.39453 D45 -1.39929 -0.00001 0.00000 -0.00411 -0.00410 -1.40339 D46 2.16325 -0.00051 0.00000 0.03494 0.03487 2.19812 D47 0.95285 -0.00032 0.00000 0.01308 0.01304 0.96589 D48 0.44634 -0.00017 0.00000 0.00956 0.00960 0.45594 D49 0.00011 0.00000 0.00000 0.00027 0.00027 0.00038 D50 0.44215 -0.00020 0.00000 0.01106 0.01111 0.45326 D51 1.34415 -0.00032 0.00000 0.01577 0.01570 1.35986 D52 -1.84473 0.00016 0.00000 -0.01369 -0.01372 -1.85845 D53 1.71781 -0.00033 0.00000 0.02536 0.02524 1.74305 D54 0.50740 -0.00014 0.00000 0.00349 0.00342 0.51082 D55 0.00090 0.00000 0.00000 -0.00002 -0.00003 0.00088 D56 -0.44533 0.00018 0.00000 -0.00931 -0.00935 -0.45468 D57 -0.00329 -0.00002 0.00000 0.00147 0.00149 -0.00181 D58 0.89871 -0.00015 0.00000 0.00619 0.00608 0.90479 D59 -2.74216 0.00031 0.00000 -0.02024 -0.02015 -2.76231 D60 0.82038 -0.00018 0.00000 0.01882 0.01881 0.83919 D61 -0.39003 0.00001 0.00000 -0.00305 -0.00301 -0.39304 D62 -0.89653 0.00015 0.00000 -0.00657 -0.00646 -0.90299 D63 -1.34276 0.00032 0.00000 -0.01585 -0.01578 -1.35854 D64 -0.90072 0.00013 0.00000 -0.00507 -0.00495 -0.90567 D65 0.00128 0.00000 0.00000 -0.00036 -0.00035 0.00093 D66 -1.83966 0.00018 0.00000 -0.01524 -0.01529 -1.85494 D67 1.72288 -0.00031 0.00000 0.02381 0.02368 1.74656 D68 0.51248 -0.00012 0.00000 0.00195 0.00185 0.51433 D69 0.00598 0.00002 0.00000 -0.00157 -0.00159 0.00438 D70 -0.44026 0.00020 0.00000 -0.01086 -0.01092 -0.45117 D71 0.00178 0.00000 0.00000 -0.00007 -0.00008 0.00170 D72 0.90379 -0.00013 0.00000 0.00464 0.00451 0.90830 D73 -2.00307 -0.00014 0.00000 -0.00230 -0.00227 -2.00535 D74 0.55979 -0.00002 0.00000 -0.02169 -0.02145 0.53834 D75 -0.00128 0.00000 0.00000 0.00028 0.00028 -0.00100 D76 2.56159 0.00012 0.00000 -0.01911 -0.01890 2.54269 D77 -1.55818 -0.00007 0.00000 0.00237 0.00238 -1.55580 D78 1.00469 0.00004 0.00000 -0.01703 -0.01680 0.98789 D79 -2.64268 0.00014 0.00000 -0.00792 -0.00799 -2.65067 D80 -0.07981 0.00025 0.00000 -0.02732 -0.02717 -0.10698 D81 -1.87576 -0.00014 0.00000 0.00234 0.00242 -1.87334 D82 0.28244 -0.00017 0.00000 0.01591 0.01602 0.29845 D83 -0.00021 0.00000 0.00000 -0.00052 -0.00052 -0.00073 D84 2.15799 -0.00004 0.00000 0.01305 0.01307 2.17106 D85 2.31443 -0.00002 0.00000 0.00236 0.00239 2.31682 D86 -1.81056 -0.00005 0.00000 0.01593 0.01599 -1.79457 D87 1.59763 0.00002 0.00000 0.00006 0.00004 1.59767 D88 -2.52735 -0.00001 0.00000 0.01363 0.01363 -2.51372 D89 1.73969 0.00004 0.00000 -0.00047 -0.00050 1.73919 D90 -2.38529 0.00001 0.00000 0.01310 0.01310 -2.37220 D91 2.70524 -0.00006 0.00000 -0.00020 -0.00009 2.70514 D92 -1.41975 -0.00009 0.00000 0.01337 0.01350 -1.40625 D93 0.00182 -0.00014 0.00000 0.00811 0.00814 0.00996 D94 -3.12171 -0.00006 0.00000 0.00808 0.00810 -3.11361 D95 2.75521 0.00036 0.00000 -0.02879 -0.02874 2.72647 D96 -0.36832 0.00043 0.00000 -0.02882 -0.02878 -0.39710 D97 -1.88343 -0.00020 0.00000 0.00235 0.00241 -1.88102 D98 1.27623 -0.00012 0.00000 0.00232 0.00237 1.27859 D99 -1.52124 -0.00023 0.00000 0.00940 0.00945 -1.51179 D100 1.63842 -0.00016 0.00000 0.00937 0.00941 1.64782 D101 -2.35114 0.00013 0.00000 -0.00503 -0.00508 -2.35622 D102 0.80851 0.00020 0.00000 -0.00506 -0.00512 0.80339 D103 -2.40760 0.00006 0.00000 -0.01530 -0.01561 -2.42321 D104 0.75205 0.00013 0.00000 -0.01533 -0.01565 0.73641 D105 -0.00128 0.00000 0.00000 0.00028 0.00028 -0.00100 D106 -2.56563 -0.00012 0.00000 0.01857 0.01838 -2.54725 D107 2.00051 0.00014 0.00000 0.00264 0.00260 2.00311 D108 -0.56384 0.00002 0.00000 0.02093 0.02071 -0.54313 D109 1.55731 0.00008 0.00000 -0.00225 -0.00227 1.55503 D110 -1.00704 -0.00004 0.00000 0.01604 0.01583 -0.99121 D111 2.64223 -0.00014 0.00000 0.00753 0.00759 2.64982 D112 0.07788 -0.00026 0.00000 0.02582 0.02569 0.10357 D113 -0.00021 0.00000 0.00000 -0.00052 -0.00052 -0.00073 D114 -2.15896 0.00003 0.00000 -0.01276 -0.01279 -2.17175 D115 1.87489 0.00013 0.00000 -0.00291 -0.00298 1.87191 D116 -0.28386 0.00017 0.00000 -0.01515 -0.01525 -0.29911 D117 -2.31597 0.00002 0.00000 -0.00312 -0.00314 -2.31911 D118 1.80846 0.00006 0.00000 -0.01537 -0.01541 1.79306 D119 -1.59715 -0.00003 0.00000 -0.00096 -0.00093 -1.59808 D120 2.52729 0.00001 0.00000 -0.01321 -0.01320 2.51409 D121 -2.70498 0.00006 0.00000 -0.00033 -0.00043 -2.70541 D122 1.41946 0.00009 0.00000 -0.01258 -0.01270 1.40676 D123 -1.73873 -0.00005 0.00000 -0.00055 -0.00050 -1.73923 D124 2.38571 -0.00001 0.00000 -0.01280 -0.01277 2.37293 D125 -0.00312 0.00023 0.00000 -0.01371 -0.01379 -0.01691 D126 3.12418 0.00017 0.00000 -0.01370 -0.01377 3.11040 D127 -0.94129 -0.00025 0.00000 0.00455 0.00456 -0.93673 D128 2.13259 -0.00002 0.00000 -0.00269 -0.00272 2.12987 D129 1.48511 0.00016 0.00000 -0.00856 -0.00863 1.47647 D130 -0.58198 0.00023 0.00000 -0.01092 -0.01091 -0.59289 D131 -2.72075 0.00004 0.00000 -0.00186 -0.00174 -2.72249 D132 -1.84434 -0.00022 0.00000 0.00906 0.00908 -1.83526 D133 -2.49182 -0.00003 0.00000 0.00319 0.00317 -2.48865 D134 1.72427 0.00004 0.00000 0.00082 0.00090 1.72516 D135 -0.41450 -0.00015 0.00000 0.00988 0.01006 -0.40444 D136 0.99980 0.00047 0.00000 -0.02042 -0.02067 0.97913 D137 -1.00010 -0.00048 0.00000 0.01911 0.01932 -0.98078 D138 0.00065 0.00000 0.00000 -0.00014 -0.00013 0.00052 D139 -0.32141 0.00017 0.00000 -0.00523 -0.00523 -0.32664 D140 0.84328 0.00057 0.00000 -0.02661 -0.02659 0.81670 D141 2.93073 0.00019 0.00000 -0.01571 -0.01592 2.91481 D142 -1.32405 0.00034 0.00000 -0.01364 -0.01369 -1.33773 D143 0.32293 -0.00017 0.00000 0.00517 0.00517 0.32811 D144 0.00087 0.00000 0.00000 0.00008 0.00008 0.00095 D145 1.16556 0.00041 0.00000 -0.02130 -0.02128 1.14429 D146 -3.03017 0.00002 0.00000 -0.01040 -0.01061 -3.04078 D147 -1.00177 0.00017 0.00000 -0.00833 -0.00838 -1.01014 D148 -0.84252 -0.00057 0.00000 0.02847 0.02844 -0.81408 D149 -1.16458 -0.00040 0.00000 0.02337 0.02335 -1.14123 D150 0.00011 0.00001 0.00000 0.00200 0.00199 0.00210 D151 2.08756 -0.00038 0.00000 0.01290 0.01266 2.10022 D152 -2.16722 -0.00023 0.00000 0.01496 0.01489 -2.15233 D153 1.32507 -0.00034 0.00000 0.01439 0.01444 1.33951 D154 1.00301 -0.00017 0.00000 0.00929 0.00934 1.01235 D155 2.16770 0.00024 0.00000 -0.01209 -0.01201 2.15569 D156 -2.02804 -0.00015 0.00000 -0.00118 -0.00134 -2.02938 D157 0.00037 0.00000 0.00000 0.00088 0.00089 0.00126 D158 -2.92980 -0.00019 0.00000 0.01638 0.01661 -2.91319 D159 3.03133 -0.00002 0.00000 0.01128 0.01151 3.04284 D160 -2.08717 0.00039 0.00000 -0.01009 -0.00984 -2.09701 D161 0.00028 0.00000 0.00000 0.00081 0.00083 0.00110 D162 2.02869 0.00015 0.00000 0.00288 0.00306 2.03174 D163 1.14370 0.00023 0.00000 -0.01412 -0.01418 1.12952 D164 -0.51804 0.00070 0.00000 -0.04221 -0.04204 -0.56008 D165 2.95592 -0.00036 0.00000 0.01162 0.01162 2.96754 D166 -1.02114 0.00011 0.00000 -0.00538 -0.00547 -1.02660 D167 -2.68287 0.00058 0.00000 -0.03347 -0.03333 -2.71620 D168 0.79108 -0.00048 0.00000 0.02036 0.02033 0.81142 D169 -3.03437 -0.00002 0.00000 -0.00175 -0.00216 -3.03652 D170 1.58708 0.00046 0.00000 -0.02984 -0.03002 1.55706 D171 -1.22215 -0.00061 0.00000 0.02399 0.02364 -1.19850 D172 -1.14402 -0.00023 0.00000 0.01373 0.01378 -1.13024 D173 0.51810 -0.00071 0.00000 0.03844 0.03829 0.55639 D174 -2.95772 0.00037 0.00000 -0.00998 -0.01000 -2.96772 D175 3.03388 0.00002 0.00000 0.00161 0.00198 3.03587 D176 -1.58718 -0.00046 0.00000 0.02632 0.02650 -1.56069 D177 1.22018 0.00062 0.00000 -0.02210 -0.02179 1.19839 D178 1.02061 -0.00011 0.00000 0.00558 0.00566 1.02628 D179 2.68274 -0.00059 0.00000 0.03029 0.03017 2.71291 D180 -0.79309 0.00049 0.00000 -0.01813 -0.01811 -0.81120 D181 1.60671 -0.00007 0.00000 -0.00729 -0.00711 1.59960 D182 -1.35442 -0.00025 0.00000 0.00006 0.00014 -1.35428 D183 1.22090 0.00001 0.00000 -0.00800 -0.00788 1.21302 D184 -1.74023 -0.00017 0.00000 -0.00065 -0.00063 -1.74086 D185 -0.54177 0.00076 0.00000 -0.04021 -0.04005 -0.58182 D186 2.78028 0.00058 0.00000 -0.03287 -0.03280 2.74748 D187 2.94822 -0.00039 0.00000 0.01064 0.01073 2.95895 D188 -0.01291 -0.00056 0.00000 0.01799 0.01797 0.00506 D189 0.00011 0.00000 0.00000 0.00027 0.00027 0.00038 D190 0.84122 0.00039 0.00000 -0.02444 -0.02437 0.81685 D191 -2.12294 0.00025 0.00000 -0.01640 -0.01643 -2.13937 D192 -0.84051 -0.00040 0.00000 0.02368 0.02361 -0.81690 D193 0.00061 -0.00001 0.00000 -0.00103 -0.00104 -0.00043 D194 -2.96356 -0.00015 0.00000 0.00701 0.00691 -2.95665 D195 2.12335 -0.00026 0.00000 0.01576 0.01579 2.13914 D196 2.96447 0.00014 0.00000 -0.00894 -0.00885 2.95561 D197 0.00030 0.00000 0.00000 -0.00090 -0.00091 -0.00061 D198 -1.60608 0.00007 0.00000 0.00583 0.00564 -1.60044 D199 -1.21915 -0.00001 0.00000 0.00665 0.00650 -1.21265 D200 0.54098 -0.00075 0.00000 0.04290 0.04272 0.58370 D201 -2.94707 0.00038 0.00000 -0.01355 -0.01363 -2.96069 D202 1.35535 0.00024 0.00000 -0.00165 -0.00174 1.35361 D203 1.74228 0.00016 0.00000 -0.00083 -0.00088 1.74140 D204 -2.78078 -0.00058 0.00000 0.03542 0.03534 -2.74544 D205 0.01437 0.00055 0.00000 -0.02103 -0.02101 -0.00664 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.044045 0.001800 NO RMS Displacement 0.008147 0.001200 NO Predicted change in Energy= 1.414309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449126 1.137519 -0.240375 2 6 0 0.264341 0.701998 -1.019678 3 6 0 0.264766 -0.700966 -1.019939 4 6 0 1.449421 -1.136311 -0.239923 5 8 0 2.131076 0.000719 0.225281 6 1 0 -0.177417 1.357357 -1.773081 7 1 0 -0.175476 -1.356529 -1.774354 8 8 0 1.936364 -2.216045 0.051333 9 8 0 1.935607 2.217433 0.050990 10 6 0 -2.402589 0.762231 -0.505390 11 6 0 -2.402385 -0.761835 -0.507175 12 6 0 -1.294690 -1.356310 0.293314 13 6 0 -0.813503 -0.702867 1.425064 14 6 0 -0.812981 0.700296 1.425719 15 6 0 -1.293250 1.354750 0.294246 16 1 0 -2.359018 1.148225 -1.559817 17 1 0 -3.372860 -1.138564 -0.077395 18 1 0 -1.154034 -2.444744 0.181461 19 1 0 -0.285037 -1.254015 2.218712 20 1 0 -0.284624 1.250428 2.220147 21 1 0 -1.153061 2.443401 0.184441 22 1 0 -2.357378 -1.145158 -1.562596 23 1 0 -3.372863 1.137202 -0.073582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483478 0.000000 3 C 2.321735 1.402964 0.000000 4 C 2.273830 2.322027 1.483697 0.000000 5 O 1.405065 2.350833 2.350755 1.404957 0.000000 6 H 2.245698 1.091908 2.235943 3.348963 3.341117 7 H 3.348537 2.236181 1.092116 2.245721 3.340785 8 O 3.401307 3.529546 2.497464 1.219741 2.232087 9 O 1.219742 2.497199 3.529256 3.401265 2.232131 10 C 3.879018 2.716732 3.085529 4.302664 4.654879 11 C 4.302658 3.084946 2.716676 3.879184 4.655131 12 C 3.746003 2.896749 2.141498 2.804084 3.685381 13 C 3.358600 3.018634 2.672210 2.842689 3.256541 14 C 2.843266 2.672188 3.017668 3.356480 3.255447 15 C 2.802433 2.139759 2.894902 3.743389 3.682956 16 H 4.030261 2.715305 3.255029 4.633080 4.966316 17 H 5.334666 4.183873 3.783147 4.825020 5.628756 18 H 4.448257 3.654655 2.548944 2.944068 4.095626 19 H 3.843678 3.822953 3.331217 3.011160 3.374274 20 H 3.012110 3.331456 3.822032 3.841274 3.372962 21 H 2.942307 2.547826 3.653465 4.446047 4.093155 22 H 4.631237 3.252715 2.714300 4.030045 4.965457 23 H 4.824872 3.783352 4.184113 5.333943 5.627989 6 7 8 9 10 6 H 0.000000 7 H 2.713886 0.000000 8 O 4.534948 2.920919 0.000000 9 O 2.920931 4.534507 4.433478 0.000000 10 C 2.629183 3.325575 5.292125 4.609460 0.000000 11 C 3.323247 2.630310 4.609924 5.292047 1.524067 12 C 3.589189 2.351147 3.352224 4.823399 2.520633 13 C 3.857105 3.327255 3.426166 4.239556 2.897993 14 C 3.326859 3.857125 4.237084 3.427291 2.501974 15 C 2.349240 3.588809 4.820787 3.350957 1.490345 16 H 2.201953 3.329816 5.688973 4.709746 1.123701 17 H 4.394977 3.626354 5.418985 6.281641 2.176609 18 H 4.385200 2.442744 3.101580 5.594533 3.509322 19 H 4.771295 3.995884 3.249254 4.656311 3.996250 20 H 3.996098 4.771182 4.653276 3.251118 3.486067 21 H 2.441980 4.385433 5.592200 3.099797 2.205339 22 H 3.325525 2.202321 4.710391 5.686863 2.181253 23 H 3.625967 4.397113 6.280745 5.418696 1.126274 11 12 13 14 15 11 C 0.000000 12 C 1.490360 0.000000 13 C 2.502313 1.392619 0.000000 14 C 2.898294 2.396668 1.403164 0.000000 15 C 2.520394 2.711060 2.396392 1.392551 0.000000 16 H 2.181344 3.292352 3.837274 3.391798 2.148502 17 H 1.126258 2.122176 2.999587 3.491953 3.267951 18 H 2.205625 1.103169 2.167174 3.399378 3.803715 19 H 3.486526 2.176470 1.101326 2.174143 3.394955 20 H 3.996548 3.395292 2.174220 1.101328 2.176535 21 H 3.508943 3.803909 3.399037 2.166758 1.103120 22 H 1.123778 2.149022 3.391944 3.836781 3.290861 23 H 2.176274 3.266652 3.490289 2.998630 2.123067 16 17 18 19 20 16 H 0.000000 17 H 2.907722 0.000000 18 H 4.170546 2.587721 0.000000 19 H 4.934515 3.849687 2.514634 0.000000 20 H 4.312967 4.530252 4.308876 2.504444 0.000000 21 H 2.484804 4.222149 4.888146 4.308435 2.514252 22 H 2.293385 1.799185 2.485698 4.313321 4.933993 23 H 1.799138 2.275769 4.221206 4.528488 3.848536 21 22 23 21 H 0.000000 22 H 4.168966 0.000000 23 H 2.588485 2.908185 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 1.450929 1.136634 -0.247703 2 6 0 0.262074 0.701974 -1.021266 3 6 0 0.261653 -0.700990 -1.021794 4 6 0 1.449858 -1.137196 -0.247680 5 8 0 2.134471 -0.000665 0.214389 6 1 0 -0.182980 1.357742 -1.772370 7 1 0 -0.182679 -1.356143 -1.774163 8 8 0 1.937573 -2.217278 0.040981 9 8 0 1.939484 2.216199 0.041476 10 6 0 -2.402264 0.763712 -0.493892 11 6 0 -2.402987 -0.760353 -0.495964 12 6 0 -1.291737 -1.355648 0.298970 13 6 0 -0.804610 -0.702710 1.428469 14 6 0 -0.803241 0.700453 1.429385 15 6 0 -1.288659 1.355411 0.300404 16 1 0 -2.363634 1.149881 -1.548447 17 1 0 -3.371568 -1.136581 -0.061500 18 1 0 -1.152286 -2.444144 0.186223 19 1 0 -0.272590 -1.254327 2.219411 20 1 0 -0.270662 1.250115 2.221315 21 1 0 -1.148355 2.443999 0.190118 22 1 0 -2.363389 -1.143502 -1.551665 23 1 0 -3.370182 1.139184 -0.057258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652086 0.8704344 0.6569672 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.9798182949 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=899243. SCF Done: E(RAM1) = -0.508250982912E-01 A.U. after 14 cycles Convg = 0.5778D-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 0.002132720 0.003115144 -0.000408595 2 6 -0.004838009 0.006770672 -0.002786408 3 6 -0.004733917 -0.007048320 -0.002837863 4 6 0.002008960 -0.003046549 -0.000652992 5 8 0.005677371 0.000066785 0.003725536 6 1 0.001477732 -0.000237399 -0.002993532 7 1 0.001459368 0.000337578 -0.002812022 8 8 0.001079205 -0.002568419 0.001131720 9 8 0.001115556 0.002562418 0.001103864 10 6 -0.000816854 -0.001081043 -0.000385561 11 6 -0.000838493 0.000950566 -0.000305859 12 6 -0.000939034 -0.001338869 0.001176981 13 6 0.000034888 0.007244308 0.001400754 14 6 0.000077379 -0.007401458 0.001501509 15 6 -0.001228998 0.001579857 0.001327662 16 1 -0.000306884 -0.000644004 0.000344557 17 1 0.000184751 0.000815032 0.000237286 18 1 0.000274756 0.000039027 0.000670069 19 1 -0.001085706 -0.000117655 -0.000365505 20 1 -0.001062217 0.000107997 -0.000385879 21 1 0.000325184 0.000025852 0.000616989 22 1 -0.000267856 0.000626145 0.000419012 23 1 0.000270096 -0.000757666 0.000278276 ------------------------------------------------------------------- Cartesian Forces: Max 0.007401458 RMS 0.002414424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005512008 RMS 0.000794636 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 --- -0.02236 0.00771 0.00905 0.00925 0.01382 Eigenvalues --- 0.01390 0.01822 0.01867 0.02309 0.02353 Eigenvalues --- 0.02407 0.03096 0.03113 0.03452 0.03560 Eigenvalues --- 0.03657 0.03669 0.03903 0.04121 0.04333 Eigenvalues --- 0.04438 0.04837 0.04971 0.05597 0.05759 Eigenvalues --- 0.06482 0.06740 0.07085 0.07374 0.07777 Eigenvalues --- 0.08075 0.08511 0.09133 0.09218 0.10721 Eigenvalues --- 0.12083 0.12385 0.12635 0.14617 0.15267 Eigenvalues --- 0.15864 0.16841 0.17351 0.22139 0.22427 Eigenvalues --- 0.24423 0.25047 0.25519 0.26154 0.27064 Eigenvalues --- 0.27261 0.30377 0.30919 0.30919 0.31069 Eigenvalues --- 0.33481 0.33590 0.33608 0.37042 0.40693 Eigenvalues --- 0.43101 0.95316 0.95334 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.31842 0.31405 0.22033 0.21801 0.18537 R21 R23 R25 R8 R16 1 0.18084 0.15429 0.15043 0.13517 0.13379 RFO step: Lambda0=3.562965679D-05 Lambda=-8.71609817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451693 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80337 0.00436 0.00000 0.01797 0.01797 2.82134 R2 2.65519 0.00540 0.00000 0.01169 0.01169 2.66688 R3 2.30498 0.00298 0.00000 0.00284 0.00284 2.30782 R4 5.29583 0.00249 0.00000 0.02686 0.02686 5.32269 R5 2.65122 0.00495 0.00000 0.01043 0.01045 2.66167 R6 2.06341 0.00055 0.00000 0.00242 0.00241 2.06581 R7 5.13388 -0.00008 0.00000 0.00875 0.00875 5.14263 R8 5.04970 0.00112 0.00000 0.02171 0.02171 5.07142 R9 4.04356 -0.00031 0.00000 0.01809 0.01810 4.06165 R10 5.13118 -0.00012 0.00000 0.00833 0.00831 5.13950 R11 4.81469 -0.00029 0.00000 0.01148 0.01148 4.82617 R12 2.80378 0.00424 0.00000 0.01729 0.01728 2.82107 R13 2.06380 0.00042 0.00000 0.00193 0.00192 2.06572 R14 5.13377 -0.00007 0.00000 0.01000 0.01000 5.14377 R15 4.04685 -0.00034 0.00000 0.02090 0.02091 4.06776 R16 5.04975 0.00109 0.00000 0.02297 0.02297 5.07272 R17 4.81681 -0.00033 0.00000 0.01428 0.01429 4.83109 R18 5.12928 -0.00014 0.00000 0.00838 0.00837 5.13765 R19 2.65498 0.00551 0.00000 0.01204 0.01204 2.66702 R20 2.30498 0.00297 0.00000 0.00283 0.00283 2.30781 R21 5.29895 0.00242 0.00000 0.02887 0.02888 5.32783 R22 4.96844 0.00087 0.00000 0.01702 0.01703 4.98546 R23 4.43942 0.00094 0.00000 0.02745 0.02745 4.46687 R24 4.97056 0.00086 0.00000 0.01723 0.01724 4.98781 R25 4.44302 0.00088 0.00000 0.02870 0.02871 4.47173 R26 2.88007 -0.00104 0.00000 -0.00448 -0.00449 2.87558 R27 2.81634 0.00057 0.00000 0.00085 0.00085 2.81720 R28 2.12349 -0.00015 0.00000 -0.00084 -0.00084 2.12264 R29 2.12835 -0.00038 0.00000 -0.00102 -0.00102 2.12733 R30 2.81637 0.00055 0.00000 0.00069 0.00069 2.81707 R31 2.12832 -0.00034 0.00000 -0.00087 -0.00087 2.12745 R32 2.12363 -0.00018 0.00000 -0.00101 -0.00101 2.12262 R33 2.63167 0.00076 0.00000 -0.00250 -0.00253 2.62914 R34 2.08469 0.00016 0.00000 -0.00027 -0.00028 2.08440 R35 2.65160 -0.00411 0.00000 -0.00903 -0.00905 2.64255 R36 2.08120 -0.00073 0.00000 -0.00202 -0.00202 2.07918 R37 2.63154 0.00085 0.00000 -0.00222 -0.00224 2.62930 R38 2.08121 -0.00073 0.00000 -0.00203 -0.00203 2.07917 R39 2.08459 0.00020 0.00000 -0.00018 -0.00019 2.08440 A1 1.90096 0.00008 0.00000 0.00081 0.00081 1.90177 A2 2.35173 0.00014 0.00000 0.00023 0.00022 2.35196 A3 2.03039 -0.00021 0.00000 -0.00096 -0.00097 2.02942 A4 2.06513 -0.00026 0.00000 -0.00034 -0.00033 2.06479 A5 1.85052 0.00055 0.00000 -0.00197 -0.00197 1.84855 A6 1.86862 0.00013 0.00000 -0.00052 -0.00052 1.86810 A7 2.10525 -0.00006 0.00000 0.00094 0.00094 2.10619 A8 2.31591 0.00009 0.00000 -0.00094 -0.00094 2.31497 A9 1.41156 0.00028 0.00000 0.00270 0.00269 1.41425 A10 2.54608 0.00021 0.00000 -0.00003 -0.00004 2.54604 A11 1.56617 -0.00012 0.00000 -0.00020 -0.00021 1.56597 A12 2.21454 -0.00006 0.00000 -0.00186 -0.00186 2.21267 A13 1.59330 -0.00058 0.00000 -0.00137 -0.00137 1.59193 A14 1.57045 -0.00090 0.00000 -0.00183 -0.00183 1.56862 A15 1.88115 -0.00056 0.00000 -0.00258 -0.00258 1.87857 A16 1.73614 -0.00054 0.00000 -0.00165 -0.00165 1.73449 A17 2.32368 -0.00049 0.00000 -0.00356 -0.00356 2.32011 A18 2.05862 0.00061 0.00000 0.00246 0.00246 2.06107 A19 0.89340 0.00045 0.00000 0.00470 0.00470 0.89810 A20 1.25644 0.00049 0.00000 0.00678 0.00678 1.26322 A21 0.96552 -0.00012 0.00000 -0.00410 -0.00409 0.96142 A22 0.86224 0.00023 0.00000 -0.00098 -0.00098 0.86126 A23 1.36192 -0.00006 0.00000 -0.00470 -0.00469 1.35722 A24 0.85483 0.00028 0.00000 -0.00346 -0.00346 0.85137 A25 0.88762 0.00017 0.00000 -0.00084 -0.00084 0.88678 A26 0.98148 0.00032 0.00000 0.00008 0.00008 0.98156 A27 1.86875 0.00012 0.00000 -0.00050 -0.00050 1.86825 A28 2.21464 -0.00007 0.00000 -0.00158 -0.00158 2.21306 A29 1.59287 -0.00059 0.00000 -0.00161 -0.00161 1.59126 A30 1.88146 -0.00058 0.00000 -0.00298 -0.00298 1.87848 A31 1.57121 -0.00089 0.00000 -0.00202 -0.00202 1.56920 A32 2.32384 -0.00051 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0.97219 A70 1.98051 0.00017 0.00000 0.00087 0.00086 1.98138 A71 1.91127 -0.00068 0.00000 -0.00591 -0.00591 1.90536 A72 1.92006 0.00015 0.00000 0.00042 0.00040 1.92047 A73 1.87764 0.00011 0.00000 -0.00350 -0.00350 1.87414 A74 1.91624 0.00010 0.00000 0.00365 0.00365 1.91990 A75 1.85334 0.00014 0.00000 0.00459 0.00458 1.85792 A76 0.88527 0.00059 0.00000 -0.00133 -0.00132 0.88395 A77 2.20671 0.00058 0.00000 -0.00316 -0.00316 2.20355 A78 1.34856 0.00036 0.00000 0.00338 0.00337 1.35194 A79 1.50410 -0.00035 0.00000 -0.00293 -0.00293 1.50117 A80 2.15347 0.00051 0.00000 0.00063 0.00063 2.15410 A81 1.42027 -0.00003 0.00000 0.00039 0.00039 1.42066 A82 2.10151 -0.00091 0.00000 -0.00214 -0.00214 2.09936 A83 2.01957 0.00017 0.00000 0.00263 0.00263 2.02220 A84 2.09589 0.00061 0.00000 0.00058 0.00058 2.09647 A85 1.57036 0.00090 0.00000 0.00154 0.00154 1.57190 A86 2.05566 0.00006 0.00000 0.00258 0.00259 2.05825 A87 2.05978 0.00079 0.00000 0.00255 0.00255 2.06233 A88 2.11370 -0.00047 0.00000 -0.00479 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0.00000 0.00290 0.00289 -2.75942 D60 0.83919 0.00015 0.00000 0.00476 0.00475 0.84394 D61 -0.39304 0.00005 0.00000 0.00078 0.00078 -0.39226 D62 -0.90299 -0.00005 0.00000 0.00126 0.00126 -0.90172 D63 -1.35854 0.00019 0.00000 0.00515 0.00514 -1.35341 D64 -0.90567 -0.00014 0.00000 -0.00024 -0.00024 -0.90590 D65 0.00093 -0.00001 0.00000 -0.00029 -0.00029 0.00064 D66 -1.85494 0.00032 0.00000 0.00313 0.00312 -1.85182 D67 1.74656 0.00029 0.00000 0.00499 0.00497 1.75153 D68 0.51433 0.00019 0.00000 0.00101 0.00100 0.51534 D69 0.00438 0.00009 0.00000 0.00149 0.00149 0.00587 D70 -0.45117 0.00033 0.00000 0.00538 0.00536 -0.44581 D71 0.00170 0.00000 0.00000 -0.00001 -0.00001 0.00169 D72 0.90830 0.00013 0.00000 -0.00006 -0.00006 0.90824 D73 -2.00535 0.00037 0.00000 0.00277 0.00276 -2.00259 D74 0.53834 0.00000 0.00000 -0.01121 -0.01122 0.52712 D75 -0.00100 0.00001 0.00000 0.00019 0.00019 -0.00081 D76 2.54269 -0.00037 0.00000 -0.01379 -0.01379 2.52890 D77 -1.55580 0.00070 0.00000 0.00161 0.00160 -1.55420 D78 0.98789 0.00033 0.00000 -0.01237 -0.01238 0.97550 D79 -2.65067 0.00033 0.00000 0.00349 0.00349 -2.64718 D80 -0.10698 -0.00004 0.00000 -0.01048 -0.01049 -0.11747 D81 -1.87334 -0.00028 0.00000 0.00010 0.00011 -1.87323 D82 0.29845 0.00002 0.00000 0.00626 0.00626 0.30471 D83 -0.00073 -0.00001 0.00000 -0.00025 -0.00025 -0.00098 D84 2.17106 0.00029 0.00000 0.00590 0.00590 2.17696 D85 2.31682 -0.00043 0.00000 -0.00267 -0.00267 2.31415 D86 -1.79457 -0.00013 0.00000 0.00349 0.00349 -1.79109 D87 1.59767 -0.00009 0.00000 -0.00057 -0.00057 1.59711 D88 -2.51372 0.00021 0.00000 0.00558 0.00559 -2.50813 D89 1.73919 -0.00037 0.00000 -0.00137 -0.00136 1.73783 D90 -2.37220 -0.00007 0.00000 0.00479 0.00479 -2.36741 D91 2.70514 0.00021 0.00000 0.00183 0.00185 2.70699 D92 -1.40625 0.00051 0.00000 0.00799 0.00800 -1.39825 D93 0.00996 -0.00016 0.00000 -0.00220 -0.00220 0.00775 D94 -3.11361 -0.00059 0.00000 -0.00928 -0.00928 -3.12290 D95 2.72647 -0.00015 0.00000 -0.00473 -0.00473 2.72173 D96 -0.39710 -0.00058 0.00000 -0.01181 -0.01181 -0.40892 D97 -1.88102 0.00053 0.00000 0.00143 0.00143 -1.87959 D98 1.27859 0.00010 0.00000 -0.00565 -0.00565 1.27294 D99 -1.51179 0.00071 0.00000 -0.00101 -0.00101 -1.51280 D100 1.64782 0.00029 0.00000 -0.00809 -0.00809 1.63974 D101 -2.35622 0.00040 0.00000 0.00263 0.00263 -2.35360 D102 0.80339 -0.00003 0.00000 -0.00445 -0.00446 0.79894 D103 -2.42321 0.00059 0.00000 0.00450 0.00450 -2.41871 D104 0.73641 0.00016 0.00000 -0.00258 -0.00258 0.73382 D105 -0.00100 0.00001 0.00000 0.00019 0.00019 -0.00081 D106 -2.54725 0.00037 0.00000 0.01280 0.01281 -2.53443 D107 2.00311 -0.00038 0.00000 -0.00267 -0.00267 2.00045 D108 -0.54313 -0.00002 0.00000 0.00994 0.00996 -0.53318 D109 1.55503 -0.00068 0.00000 -0.00129 -0.00128 1.55375 D110 -0.99121 -0.00031 0.00000 0.01132 0.01134 -0.97987 D111 2.64982 -0.00033 0.00000 -0.00354 -0.00354 2.64628 D112 0.10357 0.00003 0.00000 0.00907 0.00908 0.11266 D113 -0.00073 -0.00001 0.00000 -0.00025 -0.00025 -0.00098 D114 -2.17175 -0.00030 0.00000 -0.00606 -0.00606 -2.17781 D115 1.87191 0.00025 0.00000 -0.00055 -0.00056 1.87135 D116 -0.29911 -0.00005 0.00000 -0.00637 -0.00637 -0.30548 D117 -2.31911 0.00043 0.00000 0.00232 0.00232 -2.31679 D118 1.79306 0.00014 0.00000 -0.00349 -0.00349 1.78956 D119 -1.59808 0.00009 0.00000 0.00024 0.00023 -1.59785 D120 2.51409 -0.00021 0.00000 -0.00558 -0.00558 2.50851 D121 -2.70541 -0.00021 0.00000 -0.00196 -0.00197 -2.70738 D122 1.40676 -0.00050 0.00000 -0.00777 -0.00779 1.39897 D123 -1.73923 0.00035 0.00000 0.00083 0.00082 -1.73841 D124 2.37293 0.00006 0.00000 -0.00499 -0.00499 2.36794 D125 -0.01691 0.00028 0.00000 0.00342 0.00342 -0.01349 D126 3.11040 0.00062 0.00000 0.00904 0.00904 3.11944 D127 -0.93673 0.00093 0.00000 0.00334 0.00333 -0.93340 D128 2.12987 -0.00022 0.00000 -0.00162 -0.00162 2.12825 D129 1.47647 -0.00008 0.00000 0.00127 0.00126 1.47773 D130 -0.59289 0.00072 0.00000 0.00198 0.00198 -0.59091 D131 -2.72249 0.00006 0.00000 0.00121 0.00122 -2.72128 D132 -1.83526 -0.00024 0.00000 -0.00628 -0.00628 -1.84153 D133 -2.48865 -0.00009 0.00000 -0.00339 -0.00340 -2.49205 D134 1.72516 0.00071 0.00000 -0.00267 -0.00268 1.72249 D135 -0.40444 0.00004 0.00000 -0.00345 -0.00344 -0.40787 D136 0.97913 -0.00023 0.00000 -0.00158 -0.00158 0.97754 D137 -0.98078 0.00025 0.00000 0.00102 0.00103 -0.97976 D138 0.00052 0.00000 0.00000 -0.00010 -0.00010 0.00042 D139 -0.32664 -0.00009 0.00000 -0.00017 -0.00017 -0.32681 D140 0.81670 0.00018 0.00000 0.00552 0.00552 0.82222 D141 2.91481 -0.00005 0.00000 -0.00256 -0.00253 2.91228 D142 -1.33773 -0.00018 0.00000 -0.00021 -0.00020 -1.33794 D143 0.32811 0.00010 0.00000 0.00019 0.00019 0.32829 D144 0.00095 0.00001 0.00000 0.00012 0.00012 0.00107 D145 1.14429 0.00029 0.00000 0.00581 0.00580 1.15009 D146 -3.04078 0.00006 0.00000 -0.00227 -0.00225 -3.04303 D147 -1.01014 -0.00008 0.00000 0.00008 0.00008 -1.01006 D148 -0.81408 -0.00020 0.00000 -0.00533 -0.00533 -0.81941 D149 -1.14123 -0.00029 0.00000 -0.00540 -0.00540 -1.14663 D150 0.00210 -0.00001 0.00000 0.00029 0.00029 0.00239 D151 2.10022 -0.00024 0.00000 -0.00779 -0.00777 2.09245 D152 -2.15233 -0.00038 0.00000 -0.00544 -0.00544 -2.15777 D153 1.33951 0.00019 0.00000 0.00081 0.00080 1.34031 D154 1.01235 0.00010 0.00000 0.00074 0.00073 1.01308 D155 2.15569 0.00038 0.00000 0.00642 0.00642 2.16211 D156 -2.02938 0.00015 0.00000 -0.00165 -0.00163 -2.03101 D157 0.00126 0.00001 0.00000 0.00070 0.00070 0.00195 D158 -2.91319 0.00007 0.00000 0.00337 0.00334 -2.90985 D159 3.04284 -0.00003 0.00000 0.00329 0.00327 3.04611 D160 -2.09701 0.00025 0.00000 0.00898 0.00896 -2.08805 D161 0.00110 0.00002 0.00000 0.00090 0.00091 0.00201 D162 2.03174 -0.00012 0.00000 0.00325 0.00324 2.03498 D163 1.12952 0.00049 0.00000 0.00453 0.00452 1.13404 D164 -0.56008 0.00037 0.00000 0.00291 0.00290 -0.55718 D165 2.96754 0.00055 0.00000 0.00055 0.00054 2.96808 D166 -1.02660 0.00009 0.00000 0.00035 0.00034 -1.02626 D167 -2.71620 -0.00002 0.00000 -0.00127 -0.00128 -2.71748 D168 0.81142 0.00015 0.00000 -0.00363 -0.00364 0.80778 D169 -3.03652 -0.00018 0.00000 -0.00527 -0.00525 -3.04178 D170 1.55706 -0.00029 0.00000 -0.00689 -0.00687 1.55019 D171 -1.19850 -0.00012 0.00000 -0.00925 -0.00924 -1.20774 D172 -1.13024 -0.00050 0.00000 -0.00420 -0.00419 -1.13443 D173 0.55639 -0.00033 0.00000 -0.00329 -0.00329 0.55310 D174 -2.96772 -0.00056 0.00000 -0.00016 -0.00015 -2.96787 D175 3.03587 0.00018 0.00000 0.00517 0.00515 3.04101 D176 -1.56069 0.00035 0.00000 0.00607 0.00605 -1.55464 D177 1.19839 0.00012 0.00000 0.00920 0.00919 1.20757 D178 1.02628 -0.00010 0.00000 -0.00025 -0.00024 1.02603 D179 2.71291 0.00007 0.00000 0.00065 0.00066 2.71357 D180 -0.81120 -0.00016 0.00000 0.00379 0.00380 -0.80741 D181 1.59960 0.00089 0.00000 0.00067 0.00066 1.60026 D182 -1.35428 0.00056 0.00000 -0.00602 -0.00601 -1.36029 D183 1.21302 -0.00030 0.00000 -0.00235 -0.00236 1.21066 D184 -1.74086 -0.00063 0.00000 -0.00904 -0.00903 -1.74989 D185 -0.58182 0.00013 0.00000 0.00276 0.00275 -0.57907 D186 2.74748 -0.00020 0.00000 -0.00393 -0.00392 2.74356 D187 2.95895 0.00049 0.00000 -0.00091 -0.00093 2.95802 D188 0.00506 0.00016 0.00000 -0.00761 -0.00760 -0.00254 D189 0.00038 0.00001 0.00000 0.00013 0.00013 0.00052 D190 0.81685 -0.00030 0.00000 0.00014 0.00013 0.81698 D191 -2.13937 -0.00059 0.00000 -0.00542 -0.00544 -2.14481 D192 -0.81690 0.00030 0.00000 -0.00019 -0.00018 -0.81708 D193 -0.00043 0.00000 0.00000 -0.00018 -0.00018 -0.00061 D194 -2.95665 -0.00029 0.00000 -0.00574 -0.00576 -2.96241 D195 2.13914 0.00061 0.00000 0.00553 0.00555 2.14469 D196 2.95561 0.00030 0.00000 0.00553 0.00555 2.96116 D197 -0.00061 0.00001 0.00000 -0.00003 -0.00003 -0.00064 D198 -1.60044 -0.00090 0.00000 -0.00149 -0.00147 -1.60191 D199 -1.21265 0.00033 0.00000 0.00194 0.00195 -1.21070 D200 0.58370 -0.00015 0.00000 -0.00248 -0.00247 0.58123 D201 -2.96069 -0.00045 0.00000 0.00034 0.00035 -2.96035 D202 1.35361 -0.00058 0.00000 0.00506 0.00505 1.35867 D203 1.74140 0.00066 0.00000 0.00849 0.00847 1.74987 D204 -2.74544 0.00017 0.00000 0.00407 0.00406 -2.74138 D205 -0.00664 -0.00013 0.00000 0.00688 0.00687 0.00023 Item Value Threshold Converged? Maximum Force 0.005512 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.029901 0.001800 NO RMS Displacement 0.004519 0.001200 NO Predicted change in Energy=-4.225989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459677 1.142589 -0.243661 2 6 0 0.266601 0.704938 -1.027273 3 6 0 0.267294 -0.703555 -1.027802 4 6 0 1.459984 -1.140792 -0.243648 5 8 0 2.146899 0.001041 0.221336 6 1 0 -0.174771 1.359493 -1.783445 7 1 0 -0.172802 -1.358283 -1.784491 8 8 0 1.944132 -2.221560 0.054630 9 8 0 1.943583 2.223605 0.054133 10 6 0 -2.403613 0.760940 -0.505137 11 6 0 -2.403733 -0.760752 -0.506794 12 6 0 -1.298645 -1.356726 0.296862 13 6 0 -0.819933 -0.700721 1.426534 14 6 0 -0.819085 0.697655 1.426981 15 6 0 -1.296383 1.354792 0.297267 16 1 0 -2.363682 1.147067 -1.559183 17 1 0 -3.373676 -1.130818 -0.071268 18 1 0 -1.156559 -2.445020 0.186962 19 1 0 -0.298718 -1.254450 2.221697 20 1 0 -0.297731 1.250313 2.222789 21 1 0 -1.154735 2.443341 0.189349 22 1 0 -2.361800 -1.144416 -1.561647 23 1 0 -3.372770 1.129537 -0.066788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492989 0.000000 3 C 2.333431 1.408493 0.000000 4 C 2.283381 2.333442 1.492844 0.000000 5 O 1.411250 2.364321 2.364257 1.411326 0.000000 6 H 2.255971 1.093182 2.241112 3.360777 3.354801 7 H 3.360582 2.241280 1.093130 2.255547 3.354417 8 O 3.411917 3.542459 2.507545 1.221241 2.238048 9 O 1.221246 2.507599 3.542427 3.411994 2.238098 10 C 3.890892 2.721361 3.090577 4.314203 4.670371 11 C 4.314845 3.090281 2.721968 3.891271 4.671055 12 C 3.761261 2.907541 2.152564 2.819364 3.704188 13 C 3.374013 3.029456 2.684368 2.860278 3.278271 14 C 2.860379 2.683679 3.028129 3.371208 3.276570 15 C 2.816647 2.149334 2.904769 3.757404 3.700621 16 H 4.043352 2.719705 3.260245 4.646004 4.982866 17 H 5.344100 4.187550 3.788691 4.836744 5.643002 18 H 4.461062 3.663604 2.556504 2.955121 4.110624 19 H 3.862090 3.835961 3.344114 3.030492 3.399815 20 H 3.030423 3.343473 3.834474 3.858790 3.397457 21 H 2.952051 2.553902 3.661500 4.457606 4.106902 22 H 4.644477 3.257938 2.718729 4.042669 4.981914 23 H 4.835701 3.787854 4.187343 5.342395 5.641211 6 7 8 9 10 6 H 0.000000 7 H 2.717777 0.000000 8 O 4.548869 2.934114 0.000000 9 O 2.934418 4.548576 4.445165 0.000000 10 C 2.638194 3.332322 5.302031 4.620637 0.000000 11 C 3.330698 2.639433 4.620940 5.302847 1.521693 12 C 3.601196 2.366338 3.364850 4.836293 2.519656 13 C 3.868420 3.340935 3.440221 4.251139 2.894106 14 C 3.340659 3.867572 4.247414 3.441739 2.499563 15 C 2.363767 3.599573 4.832194 3.363232 1.490796 16 H 2.210599 3.335790 5.701693 4.723796 1.123255 17 H 4.400703 3.637646 5.429977 6.288174 2.169796 18 H 4.395535 2.456706 3.111548 5.605764 3.508893 19 H 4.784268 4.009511 3.265250 4.671522 3.990990 20 H 4.009607 4.783166 4.666987 3.267087 3.480777 21 H 2.454989 4.394609 5.602003 3.109043 2.207370 22 H 3.331944 2.210681 4.723732 5.700056 2.179069 23 H 3.636892 4.402221 6.286020 5.429109 1.125735 11 12 13 14 15 11 C 0.000000 12 C 1.490727 0.000000 13 C 2.499956 1.391282 0.000000 14 C 2.894399 2.393246 1.398376 0.000000 15 C 2.519577 2.711519 2.393195 1.391364 0.000000 16 H 2.179198 3.293659 3.835621 3.391891 2.151438 17 H 1.125798 2.119507 2.991655 3.480518 3.260250 18 H 2.207600 1.103019 2.166203 3.395282 3.803984 19 H 3.481306 2.171475 1.100257 2.170960 3.392183 20 H 3.991272 3.392297 2.171003 1.100251 2.171602 21 H 3.508679 3.804311 3.395268 2.166060 1.103019 22 H 1.123242 2.151612 3.391673 3.834722 3.291917 23 H 2.169293 3.258181 3.478051 2.989846 2.120062 16 17 18 19 20 16 H 0.000000 17 H 2.902196 0.000000 18 H 4.172440 2.590255 0.000000 19 H 4.932181 3.837753 2.508684 0.000000 20 H 4.310699 4.515964 4.305539 2.504763 0.000000 21 H 2.489828 4.215002 4.888363 4.305446 2.508516 22 H 2.291485 1.801474 2.490344 4.310697 4.931234 23 H 1.801613 2.260360 4.213484 4.513353 3.835703 21 22 23 21 H 0.000000 22 H 4.170731 0.000000 23 H 2.590630 2.903020 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 1.459938 1.140987 -0.247495 2 6 0 0.264105 0.704877 -1.027757 3 6 0 0.263290 -0.703615 -1.028760 4 6 0 1.457803 -1.142392 -0.248249 5 8 0 2.147297 -0.001452 0.215104 6 1 0 -0.178780 1.360159 -1.782412 7 1 0 -0.179721 -1.357617 -1.784376 8 8 0 1.941665 -2.223779 0.048247 9 8 0 1.945870 2.221384 0.049243 10 6 0 -2.404508 0.763556 -0.497783 11 6 0 -2.406260 -0.758135 -0.499950 12 6 0 -1.299462 -1.355562 0.300266 13 6 0 -0.816742 -0.700452 1.428750 14 6 0 -0.814397 0.697922 1.429664 15 6 0 -1.294298 1.355952 0.301574 16 1 0 -2.367250 1.149996 -1.551812 17 1 0 -3.375319 -1.127312 -0.061710 18 1 0 -1.158862 -2.443970 0.189585 19 1 0 -0.293793 -1.255006 2.222198 20 1 0 -0.290124 1.249754 2.224128 21 1 0 -1.151803 2.444386 0.193607 22 1 0 -2.367827 -1.141486 -1.555051 23 1 0 -3.371982 1.133040 -0.056475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599605 0.8644013 0.6531592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.1574322221 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=899243. SCF Done: E(RAM1) = -0.512147426268E-01 A.U. after 13 cycles Convg = 0.6444D-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 -0.000090499 -0.002030559 -0.001117095 2 6 0.002360698 0.000204912 0.001451218 3 6 0.002392361 -0.000296940 0.001458840 4 6 -0.000088292 0.002045052 -0.001154283 5 8 -0.002407102 0.000019297 -0.001862212 6 1 0.001781485 -0.000833588 -0.001356160 7 1 0.001686370 0.000845824 -0.001286689 8 8 -0.000880832 0.002062809 -0.000408392 9 8 -0.000890398 -0.002087957 -0.000414545 10 6 -0.000182529 0.000453434 0.000062287 11 6 -0.000202782 -0.000561785 0.000135735 12 6 -0.001221100 -0.001698907 -0.000474161 13 6 0.000165303 0.001638881 0.001364409 14 6 0.000200316 -0.001702415 0.001436147 15 6 -0.001511706 0.001861459 -0.000285926 16 1 -0.000205755 -0.000285070 0.000397240 17 1 -0.000278396 0.000046383 -0.000035208 18 1 0.000202300 0.000132802 0.000459771 19 1 -0.000331945 -0.000338083 0.000410217 20 1 -0.000310589 0.000334106 0.000396622 21 1 0.000246757 -0.000099552 0.000434668 22 1 -0.000175045 0.000255599 0.000395789 23 1 -0.000258619 0.000034298 -0.000008271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407102 RMS 0.001075876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002802336 RMS 0.000420270 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 --- -0.02579 -0.00866 0.00774 0.00901 0.01237 Eigenvalues --- 0.01389 0.01819 0.01842 0.01872 0.02315 Eigenvalues --- 0.02400 0.02862 0.03105 0.03323 0.03456 Eigenvalues --- 0.03564 0.03658 0.03898 0.04116 0.04315 Eigenvalues --- 0.04444 0.04846 0.04885 0.05383 0.05760 Eigenvalues --- 0.06468 0.06750 0.07075 0.07349 0.07797 Eigenvalues --- 0.08071 0.08518 0.09053 0.09090 0.10631 Eigenvalues --- 0.12081 0.12398 0.12640 0.14652 0.15304 Eigenvalues --- 0.15888 0.16996 0.17396 0.22241 0.22456 Eigenvalues --- 0.24858 0.25079 0.25559 0.26226 0.27264 Eigenvalues --- 0.27372 0.30402 0.30919 0.30926 0.31110 Eigenvalues --- 0.33581 0.33590 0.35338 0.37027 0.40701 Eigenvalues --- 0.44795 0.95316 0.95752 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R25 R23 1 -0.33248 -0.32035 -0.23031 -0.22408 -0.21915 R11 R21 R4 R16 R8 1 -0.21646 -0.20792 -0.19977 -0.18955 -0.18366 RFO step: Lambda0=9.120064025D-05 Lambda=-9.06712449D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.01895255 RMS(Int)= 0.00085229 Iteration 2 RMS(Cart)= 0.00046398 RMS(Int)= 0.00044440 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00044440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82134 -0.00279 0.00000 -0.02608 -0.02564 2.79570 R2 2.66688 -0.00280 0.00000 -0.02785 -0.02820 2.63868 R3 2.30782 -0.00230 0.00000 -0.00962 -0.00962 2.29820 R4 5.32269 -0.00053 0.00000 -0.01666 -0.01733 5.30536 R5 2.66167 -0.00128 0.00000 0.00975 0.00910 2.67077 R6 2.06581 -0.00031 0.00000 0.00241 0.00332 2.06914 R7 5.14263 0.00040 0.00000 0.00344 0.00307 5.14570 R8 5.07142 0.00103 0.00000 0.04220 0.04230 5.11372 R9 4.06165 0.00067 0.00000 -0.05303 -0.05340 4.00825 R10 5.13950 0.00025 0.00000 0.04939 0.04920 5.18870 R11 4.82617 0.00036 0.00000 -0.04507 -0.04507 4.78111 R12 2.82107 -0.00279 0.00000 -0.02778 -0.02737 2.79370 R13 2.06572 -0.00031 0.00000 0.00143 0.00219 2.06791 R14 5.14377 0.00040 0.00000 0.01254 0.01222 5.15599 R15 4.06776 0.00062 0.00000 -0.02928 -0.02958 4.03818 R16 5.07272 0.00101 0.00000 0.05257 0.05271 5.12543 R17 4.83109 0.00032 0.00000 -0.02199 -0.02210 4.80899 R18 5.13765 0.00023 0.00000 0.04943 0.04922 5.18687 R19 2.66702 -0.00279 0.00000 -0.02669 -0.02702 2.64000 R20 2.30781 -0.00227 0.00000 -0.00949 -0.00949 2.29832 R21 5.32783 -0.00055 0.00000 0.00166 0.00104 5.32887 R22 4.98546 0.00036 0.00000 0.09960 0.10038 5.08584 R23 4.46687 0.00052 0.00000 0.06310 0.06298 4.52985 R24 4.98781 0.00035 0.00000 0.10085 0.10146 5.08927 R25 4.47173 0.00048 0.00000 0.07567 0.07553 4.54726 R26 2.87558 0.00028 0.00000 0.00214 0.00259 2.87817 R27 2.81720 -0.00022 0.00000 0.00390 0.00406 2.82125 R28 2.12264 -0.00041 0.00000 -0.00433 -0.00426 2.11838 R29 2.12733 0.00023 0.00000 0.00203 0.00203 2.12937 R30 2.81707 -0.00022 0.00000 0.00303 0.00308 2.82014 R31 2.12745 0.00021 0.00000 0.00209 0.00209 2.12954 R32 2.12262 -0.00040 0.00000 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-2.72128 0.00024 0.00000 0.01128 0.01126 -2.71002 D132 -1.84153 -0.00005 0.00000 -0.02570 -0.02602 -1.86755 D133 -2.49205 -0.00018 0.00000 -0.02173 -0.02153 -2.51358 D134 1.72249 -0.00020 0.00000 -0.02921 -0.02898 1.69351 D135 -0.40787 0.00009 0.00000 -0.00946 -0.00950 -0.41737 D136 0.97754 0.00000 0.00000 -0.03797 -0.03779 0.93975 D137 -0.97976 0.00002 0.00000 0.03342 0.03326 -0.94649 D138 0.00042 0.00000 0.00000 -0.00065 -0.00065 -0.00024 D139 -0.32681 0.00003 0.00000 -0.00642 -0.00599 -0.33280 D140 0.82222 0.00001 0.00000 -0.01535 -0.01529 0.80693 D141 2.91228 0.00006 0.00000 -0.03733 -0.03750 2.87477 D142 -1.33794 0.00006 0.00000 -0.01972 -0.01980 -1.35773 D143 0.32829 -0.00003 0.00000 0.00630 0.00578 0.33408 D144 0.00107 0.00000 0.00000 0.00052 0.00045 0.00151 D145 1.15009 -0.00002 0.00000 -0.00841 -0.00885 1.14124 D146 -3.04303 0.00003 0.00000 -0.03039 -0.03107 -3.07410 D147 -1.01006 0.00003 0.00000 -0.01278 -0.01336 -1.02342 D148 -0.81941 -0.00003 0.00000 0.01817 0.01812 -0.80129 D149 -1.14663 0.00000 0.00000 0.01240 0.01278 -1.13386 D150 0.00239 -0.00001 0.00000 0.00347 0.00348 0.00587 D151 2.09245 0.00004 0.00000 -0.01851 -0.01873 2.07372 D152 -2.15777 0.00004 0.00000 -0.00090 -0.00102 -2.15879 D153 1.34031 -0.00006 0.00000 0.02435 0.02444 1.36475 D154 1.01308 -0.00003 0.00000 0.01857 0.01911 1.03219 D155 2.16211 -0.00004 0.00000 0.00964 0.00981 2.17192 D156 -2.03101 0.00001 0.00000 -0.01234 -0.01241 -2.04342 D157 0.00195 0.00000 0.00000 0.00527 0.00530 0.00726 D158 -2.90985 -0.00005 0.00000 0.04364 0.04406 -2.86579 D159 3.04611 -0.00002 0.00000 0.03787 0.03872 3.08483 D160 -2.08805 -0.00004 0.00000 0.02894 0.02942 -2.05863 D161 0.00201 0.00002 0.00000 0.00696 0.00721 0.00922 D162 2.03498 0.00001 0.00000 0.02457 0.02492 2.05990 D163 1.13404 -0.00017 0.00000 -0.00521 -0.00499 1.12905 D164 -0.55718 -0.00004 0.00000 -0.05381 -0.05322 -0.61039 D165 2.96808 -0.00018 0.00000 0.00806 0.00845 2.97652 D166 -1.02626 0.00001 0.00000 -0.01021 -0.01021 -1.03647 D167 -2.71748 0.00014 0.00000 -0.05880 -0.05844 -2.77592 D168 0.80778 -0.00001 0.00000 0.00306 0.00322 0.81100 D169 -3.04178 -0.00008 0.00000 -0.03243 -0.03383 -3.07560 D170 1.55019 0.00005 0.00000 -0.08102 -0.08205 1.46813 D171 -1.20774 -0.00010 0.00000 -0.01916 -0.02039 -1.22813 D172 -1.13443 0.00016 0.00000 0.00671 0.00653 -1.12791 D173 0.55310 0.00007 0.00000 0.04803 0.04758 0.60068 D174 -2.96787 0.00016 0.00000 -0.00517 -0.00550 -2.97337 D175 3.04101 0.00009 0.00000 0.03108 0.03187 3.07288 D176 -1.55464 0.00000 0.00000 0.07241 0.07292 -1.48172 D177 1.20757 0.00009 0.00000 0.01920 0.01984 1.22741 D178 1.02603 -0.00001 0.00000 0.01055 0.01058 1.03661 D179 2.71357 -0.00010 0.00000 0.05187 0.05163 2.76520 D180 -0.80741 -0.00001 0.00000 -0.00133 -0.00145 -0.80885 D181 1.60026 -0.00060 0.00000 -0.02602 -0.02571 1.57455 D182 -1.36029 -0.00053 0.00000 -0.05012 -0.04963 -1.40992 D183 1.21066 -0.00023 0.00000 -0.02529 -0.02541 1.18525 D184 -1.74989 -0.00015 0.00000 -0.04938 -0.04933 -1.79922 D185 -0.57907 -0.00006 0.00000 -0.05160 -0.05112 -0.63019 D186 2.74356 0.00002 0.00000 -0.07570 -0.07504 2.66852 D187 2.95802 -0.00027 0.00000 -0.00028 -0.00048 2.95754 D188 -0.00254 -0.00019 0.00000 -0.02438 -0.02440 -0.02693 D189 0.00052 0.00000 0.00000 0.00111 0.00110 0.00161 D190 0.81698 -0.00009 0.00000 -0.03204 -0.03185 0.78513 D191 -2.14481 0.00000 0.00000 -0.04996 -0.05037 -2.19518 D192 -0.81708 0.00009 0.00000 0.03165 0.03147 -0.78561 D193 -0.00061 0.00001 0.00000 -0.00149 -0.00147 -0.00209 D194 -2.96241 0.00009 0.00000 -0.01941 -0.01999 -2.98240 D195 2.14469 0.00002 0.00000 0.05056 0.05094 2.19563 D196 2.96116 -0.00007 0.00000 0.01742 0.01799 2.97915 D197 -0.00064 0.00001 0.00000 -0.00051 -0.00052 -0.00116 D198 -1.60191 0.00062 0.00000 0.02007 0.01978 -1.58213 D199 -1.21070 0.00024 0.00000 0.02089 0.02098 -1.18972 D200 0.58123 0.00004 0.00000 0.05519 0.05458 0.63581 D201 -2.96035 0.00030 0.00000 -0.00533 -0.00516 -2.96550 D202 1.35867 0.00053 0.00000 0.04317 0.04273 1.40140 D203 1.74987 0.00016 0.00000 0.04399 0.04394 1.79381 D204 -2.74138 -0.00004 0.00000 0.07829 0.07754 -2.66384 D205 0.00023 0.00022 0.00000 0.01777 0.01780 0.01803 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.142419 0.001800 NO RMS Displacement 0.019064 0.001200 NO Predicted change in Energy=-2.853553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468066 1.131430 -0.266685 2 6 0 0.269160 0.708773 -1.023435 3 6 0 0.272061 -0.704531 -1.026211 4 6 0 1.469616 -1.126245 -0.268865 5 8 0 2.156079 0.003061 0.184041 6 1 0 -0.130088 1.340690 -1.823545 7 1 0 -0.128699 -1.337015 -1.824224 8 8 0 1.951183 -2.196139 0.051462 9 8 0 1.950167 2.202393 0.048999 10 6 0 -2.403484 0.761076 -0.504879 11 6 0 -2.405730 -0.761984 -0.506122 12 6 0 -1.286129 -1.351161 0.285390 13 6 0 -0.841613 -0.695783 1.446845 14 6 0 -0.838018 0.690071 1.445693 15 6 0 -1.277046 1.345784 0.281336 16 1 0 -2.387997 1.150321 -1.556014 17 1 0 -3.365085 -1.116822 -0.033221 18 1 0 -1.138475 -2.440735 0.187064 19 1 0 -0.374083 -1.276033 2.258134 20 1 0 -0.368402 1.269154 2.256591 21 1 0 -1.130133 2.435791 0.185100 22 1 0 -2.383756 -1.149292 -1.557810 23 1 0 -3.358058 1.115412 -0.022242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479421 0.000000 3 C 2.319065 1.413309 0.000000 4 C 2.257677 2.319001 1.478362 0.000000 5 O 1.396328 2.348721 2.348386 1.397028 0.000000 6 H 2.240915 1.094940 2.231680 3.325937 3.323584 7 H 3.326982 2.232667 1.094290 2.240129 3.324025 8 O 3.377475 3.524644 2.491129 1.216219 2.212700 9 O 1.216157 2.491345 3.524531 3.378136 2.213074 10 C 3.896511 2.722988 3.094888 4.314926 4.673201 11 C 4.318407 3.096090 2.728435 3.899651 4.676721 12 C 3.748818 2.894007 2.136910 2.819915 3.700404 13 C 3.407273 3.051046 2.712260 2.910453 3.327043 14 C 2.906039 2.706065 3.047540 3.400572 3.320899 15 C 2.807475 2.121076 2.883263 3.736015 3.687644 16 H 4.065949 2.745740 3.285890 4.660545 4.999262 17 H 5.335587 4.185816 3.792736 4.840449 5.637782 18 H 4.445257 3.655974 2.544809 2.955993 4.101980 19 H 3.945137 3.888691 3.395739 3.131675 3.512786 20 H 3.123861 3.388080 3.883608 3.936265 3.503065 21 H 2.942126 2.530053 3.646237 4.433157 4.088688 22 H 4.658888 3.282671 2.744773 4.063298 4.997206 23 H 4.832337 3.784766 4.183051 5.328442 5.628995 6 7 8 9 10 6 H 0.000000 7 H 2.677706 0.000000 8 O 4.511818 2.929539 0.000000 9 O 2.928551 4.511990 4.398533 0.000000 10 C 2.691313 3.364120 5.293180 4.619356 0.000000 11 C 3.366807 2.693124 4.620648 5.298068 1.523062 12 C 3.609723 2.406307 3.353938 4.812197 2.516853 13 C 3.917773 3.408712 3.463794 4.259981 2.893286 14 C 3.407695 3.912105 4.248969 3.465811 2.502090 15 C 2.397095 3.598540 4.797867 3.347038 1.492943 16 H 2.281658 3.370935 5.710626 4.743689 1.120998 17 H 4.439576 3.705451 5.425385 6.267044 2.161859 18 H 4.399838 2.506616 3.102290 5.578298 3.511499 19 H 4.854573 4.090181 3.335095 4.730947 3.987797 20 H 4.087716 4.847950 4.717131 3.334691 3.467768 21 H 2.496796 4.390252 5.564813 3.092127 2.214083 22 H 3.368924 2.278486 4.741028 5.709511 2.181412 23 H 3.703409 4.437375 6.257783 5.418842 1.126811 11 12 13 14 15 11 C 0.000000 12 C 1.492356 0.000000 13 C 2.502983 1.405735 0.000000 14 C 2.894091 2.390342 1.385860 0.000000 15 C 2.517281 2.696964 2.390818 1.406568 0.000000 16 H 2.181627 3.295799 3.849229 3.409473 2.155985 17 H 1.126902 2.116243 2.955635 3.440656 3.243960 18 H 2.214644 1.103921 2.172564 3.387679 3.790227 19 H 3.468854 2.174671 1.101574 2.177352 3.405437 20 H 3.988584 3.404983 2.177291 1.101559 2.175578 21 H 3.511509 3.791490 3.388510 2.173008 1.104065 22 H 1.120954 2.154745 3.407613 3.846244 3.291302 23 H 2.160020 3.235971 3.430909 2.947261 2.115618 16 17 18 19 20 16 H 0.000000 17 H 2.900610 0.000000 18 H 4.182739 2.599820 0.000000 19 H 4.948815 3.771173 2.496029 0.000000 20 H 4.316114 4.462760 4.317318 2.545194 0.000000 21 H 2.503224 4.202823 4.876533 4.318185 2.496468 22 H 2.299617 1.813404 2.502626 4.314659 4.945724 23 H 1.815130 2.232272 4.197206 4.452329 3.762281 21 22 23 21 H 0.000000 22 H 4.178770 0.000000 23 H 2.598083 2.904500 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 1.471762 1.125760 -0.247336 2 6 0 0.277784 0.708787 -1.014952 3 6 0 0.275399 -0.704511 -1.019917 4 6 0 1.464850 -1.131899 -0.253039 5 8 0 2.151657 -0.005885 0.207477 6 1 0 -0.112239 1.343432 -1.817449 7 1 0 -0.120904 -1.334255 -1.822311 8 8 0 1.939641 -2.204091 0.069709 9 8 0 1.955169 2.194412 0.074129 10 6 0 -2.398977 0.770369 -0.519144 11 6 0 -2.406933 -0.752668 -0.522792 12 6 0 -1.296354 -1.347275 0.277323 13 6 0 -0.859315 -0.695360 1.443554 14 6 0 -0.850505 0.690471 1.444604 15 6 0 -1.277106 1.349620 0.277571 16 1 0 -2.373050 1.161166 -1.569498 17 1 0 -3.371618 -1.104611 -0.058653 18 1 0 -1.151960 -2.437246 0.178553 19 1 0 -0.400914 -1.278613 2.257894 20 1 0 -0.385660 1.266534 2.260387 21 1 0 -1.125283 2.439211 0.184300 22 1 0 -2.377433 -1.138441 -1.574860 23 1 0 -3.356300 1.127561 -0.044117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700626 0.8589800 0.6552670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4114347496 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=899243. SCF Done: E(RAM1) = -0.512388414479E-01 A.U. after 15 cycles Convg = 0.3164D-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 -0.002432891 0.006455340 0.000639277 2 6 -0.016695074 0.012169644 0.000775809 3 6 -0.016692441 -0.012312569 0.000916905 4 6 -0.002520236 -0.006508423 0.001181262 5 8 0.011686214 -0.000025410 0.006044094 6 1 0.000555919 -0.000359973 -0.000326302 7 1 0.000363053 0.000294385 -0.000372886 8 8 0.004874764 -0.013723543 0.001787491 9 8 0.004806763 0.013749479 0.001997969 10 6 0.000631093 -0.000208081 0.003308036 11 6 0.000792428 -0.000016205 0.002983644 12 6 0.008310606 0.001424289 -0.008045084 13 6 0.000138028 -0.000236268 0.000107628 14 6 0.000209293 0.000281280 0.000153033 15 6 0.007907932 -0.001280435 -0.007871741 16 1 -0.000355287 0.000260286 0.000339217 17 1 -0.000131824 -0.001006586 -0.001862104 18 1 -0.000129307 0.000984785 0.000006586 19 1 -0.000299922 0.001558908 0.000022500 20 1 -0.000320568 -0.001530875 -0.000010069 21 1 -0.000129536 -0.000916940 0.000114321 22 1 -0.000323757 -0.000282479 0.000154116 23 1 -0.000245249 0.001229393 -0.002043703 ------------------------------------------------------------------- Cartesian Forces: Max 0.016695074 RMS 0.005195797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014680594 RMS 0.001988682 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 --- -0.03642 0.00774 0.00832 0.00918 0.01254 Eigenvalues --- 0.01362 0.01788 0.01805 0.01902 0.02299 Eigenvalues --- 0.02347 0.02863 0.03062 0.03353 0.03502 Eigenvalues --- 0.03607 0.03727 0.03916 0.04157 0.04377 Eigenvalues --- 0.04426 0.04833 0.04894 0.05387 0.05798 Eigenvalues --- 0.06343 0.06708 0.06996 0.07334 0.07758 Eigenvalues --- 0.07978 0.08353 0.08590 0.08822 0.10271 Eigenvalues --- 0.12108 0.12277 0.12754 0.14905 0.15309 Eigenvalues --- 0.16140 0.17098 0.17377 0.22161 0.22401 Eigenvalues --- 0.24774 0.25009 0.25450 0.26211 0.26949 Eigenvalues --- 0.27181 0.30443 0.30917 0.30926 0.30965 Eigenvalues --- 0.33580 0.33590 0.35287 0.37139 0.40646 Eigenvalues --- 0.45730 0.95316 0.96233 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.31766 0.30958 0.22146 0.21585 0.17875 R21 R23 R25 R8 R16 1 0.17222 0.14631 0.14105 0.13155 0.12861 RFO step: Lambda0=2.834241971D-03 Lambda=-3.26014084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00992430 RMS(Int)= 0.00034340 Iteration 2 RMS(Cart)= 0.00016089 RMS(Int)= 0.00018694 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79570 0.00885 0.00000 0.01728 0.01745 2.81315 R2 2.63868 0.01468 0.00000 0.02336 0.02326 2.66194 R3 2.29820 0.01453 0.00000 0.00880 0.00880 2.30701 R4 5.30536 0.00148 0.00000 0.03944 0.03913 5.34449 R5 2.67077 0.01209 0.00000 -0.00623 -0.00654 2.66423 R6 2.06914 0.00028 0.00000 -0.00317 -0.00282 2.06632 R7 5.14570 -0.00166 0.00000 0.01756 0.01744 5.16314 R8 5.11372 -0.00127 0.00000 0.00053 0.00055 5.11427 R9 4.00825 -0.00361 0.00000 0.06740 0.06723 4.07548 R10 5.18870 -0.00087 0.00000 -0.01468 -0.01466 5.17404 R11 4.78111 -0.00235 0.00000 0.05172 0.05177 4.83288 R12 2.79370 0.00893 0.00000 0.01842 0.01859 2.81229 R13 2.06791 0.00038 0.00000 -0.00242 -0.00210 2.06581 R14 5.15599 -0.00172 0.00000 0.01188 0.01177 5.16777 R15 4.03818 -0.00372 0.00000 0.05206 0.05191 4.09009 R16 5.12543 -0.00129 0.00000 -0.00572 -0.00569 5.11973 R17 4.80899 -0.00248 0.00000 0.03738 0.03739 4.84638 R18 5.18687 -0.00090 0.00000 -0.01549 -0.01548 5.17139 R19 2.64000 0.01459 0.00000 0.02264 0.02254 2.66254 R20 2.29832 0.01447 0.00000 0.00874 0.00874 2.30706 R21 5.32887 0.00139 0.00000 0.02763 0.02732 5.35619 R22 5.08584 0.00013 0.00000 -0.03804 -0.03785 5.04799 R23 4.52985 -0.00161 0.00000 -0.00262 -0.00267 4.52719 R24 5.08927 0.00008 0.00000 -0.03988 -0.03974 5.04953 R25 4.54726 -0.00166 0.00000 -0.01177 -0.01183 4.53543 R26 2.87817 0.00268 0.00000 0.00364 0.00384 2.88201 R27 2.82125 0.00075 0.00000 -0.00288 -0.00274 2.81852 R28 2.11838 0.00004 0.00000 0.00087 0.00086 2.11924 R29 2.12937 -0.00028 0.00000 -0.00029 -0.00029 2.12908 R30 2.82014 0.00075 0.00000 -0.00228 -0.00221 2.81794 R31 2.12954 -0.00035 0.00000 -0.00050 -0.00050 2.12903 R32 2.11830 0.00015 0.00000 0.00113 0.00113 2.11942 R33 2.65646 0.00098 0.00000 -0.01907 -0.01893 2.63752 R34 2.08611 0.00026 0.00000 -0.00243 -0.00239 2.08372 R35 2.61890 0.00173 0.00000 0.02026 0.02050 2.63940 R36 2.08167 -0.00093 0.00000 -0.00135 -0.00135 2.08033 R37 2.65803 0.00095 0.00000 -0.01990 -0.01968 2.63835 R38 2.08164 -0.00095 0.00000 -0.00136 -0.00136 2.08029 R39 2.08638 0.00025 0.00000 -0.00253 -0.00250 2.08388 A1 1.91086 -0.00112 0.00000 -0.00919 -0.00915 1.90172 A2 2.35408 -0.00040 0.00000 -0.00191 -0.00205 2.35203 A3 2.01807 0.00151 0.00000 0.01148 0.01137 2.02944 A4 2.07199 -0.00108 0.00000 -0.00264 -0.00259 2.06940 A5 1.84388 0.00060 0.00000 -0.00156 -0.00142 1.84246 A6 1.85984 0.00118 0.00000 0.00761 0.00756 1.86739 A7 2.09948 -0.00090 0.00000 0.00434 0.00341 2.10289 A8 2.33575 -0.00028 0.00000 -0.01593 -0.01592 2.31984 A9 1.43721 -0.00014 0.00000 -0.01110 -0.01103 1.42619 A10 2.56352 -0.00053 0.00000 -0.01509 -0.01520 2.54833 A11 1.57965 -0.00088 0.00000 -0.01014 -0.01012 1.56953 A12 2.18516 -0.00018 0.00000 0.01533 0.01488 2.20003 A13 1.59239 -0.00090 0.00000 0.00028 0.00035 1.59274 A14 1.56652 -0.00100 0.00000 0.00200 0.00208 1.56860 A15 1.87866 -0.00057 0.00000 -0.00022 -0.00022 1.87844 A16 1.73394 -0.00071 0.00000 0.00037 0.00048 1.73441 A17 2.32495 -0.00031 0.00000 -0.00562 -0.00557 2.31938 A18 2.11947 0.00115 0.00000 -0.03623 -0.03613 2.08334 A19 0.94294 0.00064 0.00000 -0.02380 -0.02354 0.91940 A20 1.32167 0.00046 0.00000 -0.03067 -0.03053 1.29114 A21 0.95793 0.00020 0.00000 -0.00345 -0.00353 0.95440 A22 0.86726 0.00052 0.00000 -0.00659 -0.00662 0.86064 A23 1.35118 0.00034 0.00000 -0.00350 -0.00365 1.34753 A24 0.85341 0.00077 0.00000 -0.00608 -0.00613 0.84728 A25 0.88352 0.00033 0.00000 -0.00154 -0.00164 0.88189 A26 0.98562 0.00036 0.00000 -0.00512 -0.00524 0.98039 A27 1.86076 0.00118 0.00000 0.00707 0.00705 1.86781 A28 2.18789 -0.00019 0.00000 0.01372 0.01337 2.20125 A29 1.58947 -0.00091 0.00000 0.00152 0.00155 1.59101 A30 1.87538 -0.00058 0.00000 0.00143 0.00141 1.87680 A31 1.56494 -0.00102 0.00000 0.00317 0.00320 1.56814 A32 2.31880 -0.00030 0.00000 -0.00243 -0.00242 2.31638 A33 1.73193 -0.00072 0.00000 0.00083 0.00089 1.73281 A34 2.10062 -0.00088 0.00000 0.00365 0.00284 2.10346 A35 2.33417 -0.00028 0.00000 -0.01505 -0.01504 2.31912 A36 1.43682 -0.00015 0.00000 -0.01117 -0.01110 1.42572 A37 1.58094 -0.00088 0.00000 -0.01043 -0.01041 1.57052 A38 2.56220 -0.00051 0.00000 -0.01388 -0.01395 2.54826 A39 2.11347 0.00116 0.00000 -0.03333 -0.03325 2.08022 A40 1.31848 0.00045 0.00000 -0.02946 -0.02932 1.28916 A41 0.94066 0.00062 0.00000 -0.02246 -0.02222 0.91844 A42 0.95608 0.00021 0.00000 -0.00241 -0.00249 0.95359 A43 0.86421 0.00053 0.00000 -0.00506 -0.00509 0.85913 A44 0.88188 0.00036 0.00000 -0.00048 -0.00055 0.88133 A45 0.84983 0.00080 0.00000 -0.00423 -0.00428 0.84556 A46 1.34880 0.00038 0.00000 -0.00205 -0.00218 1.34662 A47 0.98300 0.00038 0.00000 -0.00364 -0.00371 0.97929 A48 1.91084 -0.00113 0.00000 -0.00918 -0.00916 1.90168 A49 2.35549 -0.00042 0.00000 -0.00269 -0.00286 2.35263 A50 2.01658 0.00154 0.00000 0.01243 0.01230 2.02888 A51 2.07253 -0.00109 0.00000 -0.00241 -0.00238 2.07015 A52 1.83901 0.00063 0.00000 0.00096 0.00109 1.84010 A53 1.88228 -0.00011 0.00000 0.00394 0.00387 1.88616 A54 1.55288 0.00088 0.00000 -0.00230 -0.00236 1.55052 A55 2.73657 -0.00039 0.00000 0.01615 0.01574 2.75231 A56 1.78873 0.00088 0.00000 0.00393 0.00377 1.79249 A57 0.99335 0.00016 0.00000 -0.01241 -0.01218 0.98117 A58 2.60165 -0.00042 0.00000 -0.01329 -0.01284 2.58881 A59 1.97489 0.00041 0.00000 0.00641 0.00628 1.98117 A60 1.92462 0.00043 0.00000 -0.00249 -0.00240 1.92222 A61 1.88974 -0.00046 0.00000 0.00681 0.00609 1.89583 A62 1.92558 -0.00042 0.00000 -0.00139 -0.00129 1.92429 A63 1.86550 0.00040 0.00000 0.00270 0.00275 1.86826 A64 1.87983 -0.00042 0.00000 -0.01272 -0.01220 1.86763 A65 1.54845 0.00094 0.00000 0.00050 0.00046 1.54891 A66 2.74438 -0.00040 0.00000 0.01211 0.01174 2.75612 A67 1.78510 0.00096 0.00000 0.00666 0.00654 1.79165 A68 2.60206 -0.00043 0.00000 -0.01413 -0.01379 2.58826 A69 0.98899 0.00013 0.00000 -0.01071 -0.01050 0.97849 A70 1.97497 0.00043 0.00000 0.00624 0.00613 1.98109 A71 1.89209 -0.00053 0.00000 0.00504 0.00453 1.89662 A72 1.92437 0.00046 0.00000 -0.00218 -0.00210 1.92227 A73 1.86690 0.00041 0.00000 0.00226 0.00229 1.86919 A74 1.92462 -0.00042 0.00000 -0.00093 -0.00084 1.92378 A75 1.87718 -0.00039 0.00000 -0.01111 -0.01075 1.86642 A76 0.87260 0.00160 0.00000 0.00147 0.00136 0.87396 A77 2.21107 0.00228 0.00000 -0.01123 -0.01117 2.19990 A78 1.38593 0.00016 0.00000 -0.01787 -0.01782 1.36811 A79 1.50125 -0.00055 0.00000 -0.00415 -0.00407 1.49718 A80 2.17671 0.00094 0.00000 -0.01792 -0.01805 2.15866 A81 1.43375 0.00008 0.00000 -0.00761 -0.00747 1.42628 A82 2.08447 -0.00139 0.00000 0.00741 0.00703 2.09150 A83 2.02948 -0.00015 0.00000 -0.00001 -0.00026 2.02922 A84 2.08456 0.00089 0.00000 0.00875 0.00860 2.09316 A85 1.57220 0.00104 0.00000 -0.00077 -0.00081 1.57139 A86 2.08928 0.00050 0.00000 -0.01508 -0.01541 2.07386 A87 2.05596 0.00061 0.00000 0.00684 0.00672 2.06268 A88 2.09109 0.00005 0.00000 0.00995 0.01031 2.10139 A89 2.12499 -0.00060 0.00000 -0.01776 -0.01800 2.10698 A90 1.57953 0.00099 0.00000 -0.00440 -0.00447 1.57506 A91 2.08705 0.00051 0.00000 -0.01389 -0.01428 2.07277 A92 2.05562 0.00059 0.00000 0.00690 0.00679 2.06241 A93 2.12491 -0.00059 0.00000 -0.01751 -0.01781 2.10710 A94 2.09136 0.00006 0.00000 0.00971 0.01011 2.10147 A95 0.87706 0.00155 0.00000 -0.00081 -0.00095 0.87611 A96 2.22062 0.00224 0.00000 -0.01596 -0.01589 2.20474 A97 1.39062 0.00014 0.00000 -0.01980 -0.01978 1.37084 A98 1.49899 -0.00054 0.00000 -0.00334 -0.00324 1.49575 A99 2.18530 0.00088 0.00000 -0.02217 -0.02233 2.16297 A100 1.43224 0.00011 0.00000 -0.00654 -0.00635 1.42589 A101 2.08158 -0.00137 0.00000 0.00884 0.00835 2.08993 A102 2.02768 -0.00013 0.00000 0.00129 0.00094 2.02862 A103 2.08388 0.00084 0.00000 0.00918 0.00896 2.09284 D1 -0.01344 -0.00006 0.00000 0.00790 0.00787 -0.00557 D2 -2.63980 -0.00025 0.00000 -0.04293 -0.04288 -2.68268 D3 1.87958 -0.00030 0.00000 0.00669 0.00661 1.88619 D4 1.51287 -0.00133 0.00000 0.00551 0.00551 1.51838 D5 2.42979 -0.00013 0.00000 -0.00472 -0.00451 2.42528 D6 2.35679 -0.00040 0.00000 -0.00022 -0.00023 2.35655 D7 -3.13330 0.00045 0.00000 -0.01574 -0.01575 3.13414 D8 0.52353 0.00026 0.00000 -0.06656 -0.06650 0.45703 D9 -1.24027 0.00021 0.00000 -0.01695 -0.01700 -1.25728 D10 -1.60698 -0.00083 0.00000 -0.01812 -0.01811 -1.62509 D11 -0.69006 0.00038 0.00000 -0.02835 -0.02812 -0.71819 D12 -0.76307 0.00011 0.00000 -0.02386 -0.02385 -0.78692 D13 0.01920 0.00008 0.00000 -0.01191 -0.01187 0.00733 D14 -3.13947 -0.00034 0.00000 0.00654 0.00670 -3.13278 D15 0.92456 -0.00173 0.00000 -0.00046 -0.00050 0.92406 D16 -2.12209 0.00145 0.00000 0.00192 0.00207 -2.12002 D17 -1.47694 0.00099 0.00000 0.00087 0.00077 -1.47616 D18 0.60100 -0.00017 0.00000 -0.00649 -0.00651 0.59449 D19 2.71086 0.00082 0.00000 0.00768 0.00768 2.71855 D20 1.86202 -0.00036 0.00000 -0.01069 -0.01057 1.85145 D21 2.50718 -0.00082 0.00000 -0.01174 -0.01187 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-0.00309 0.00001 0.00000 0.00116 0.00116 -0.00193 D114 -2.22577 -0.00022 0.00000 0.03018 0.03010 -2.19567 D115 1.86120 0.00135 0.00000 0.00838 0.00834 1.86953 D116 -0.36148 0.00112 0.00000 0.03740 0.03728 -0.32421 D117 -2.31110 0.00045 0.00000 -0.00107 -0.00093 -2.31202 D118 1.74941 0.00022 0.00000 0.02796 0.02801 1.77742 D119 -1.60088 0.00040 0.00000 0.00148 0.00147 -1.59941 D120 2.45963 0.00018 0.00000 0.03050 0.03041 2.49004 D121 -2.71875 0.00009 0.00000 0.00542 0.00538 -2.71337 D122 1.34176 -0.00013 0.00000 0.03444 0.03432 1.37608 D123 -1.74045 0.00052 0.00000 0.00094 0.00089 -1.73956 D124 2.32006 0.00030 0.00000 0.02997 0.02983 2.34989 D125 -0.01761 -0.00008 0.00000 0.01133 0.01131 -0.00630 D126 -3.13760 0.00030 0.00000 -0.00998 -0.01016 3.13543 D127 -0.92687 0.00176 0.00000 0.00198 0.00202 -0.92486 D128 2.12299 -0.00148 0.00000 -0.00292 -0.00306 2.11993 D129 1.47696 -0.00103 0.00000 -0.00199 -0.00194 1.47502 D130 -0.59913 0.00016 0.00000 0.00424 0.00431 -0.59482 D131 -2.71002 -0.00087 0.00000 -0.00935 -0.00936 -2.71938 D132 -1.86755 0.00040 0.00000 0.01364 0.01353 -1.85402 D133 -2.51358 0.00085 0.00000 0.01458 0.01465 -2.49893 D134 1.69351 0.00204 0.00000 0.02081 0.02090 1.71442 D135 -0.41737 0.00101 0.00000 0.00721 0.00723 -0.41015 D136 0.93975 -0.00036 0.00000 0.02484 0.02479 0.96454 D137 -0.94649 0.00039 0.00000 -0.02181 -0.02179 -0.96828 D138 -0.00024 0.00000 0.00000 0.00043 0.00042 0.00019 D139 -0.33280 -0.00020 0.00000 0.00432 0.00441 -0.32839 D140 0.80693 -0.00053 0.00000 0.01550 0.01552 0.82245 D141 2.87477 -0.00012 0.00000 0.02548 0.02524 2.90001 D142 -1.35773 -0.00064 0.00000 0.01381 0.01373 -1.34400 D143 0.33408 0.00019 0.00000 -0.00411 -0.00422 0.32986 D144 0.00151 -0.00002 0.00000 -0.00022 -0.00024 0.00128 D145 1.14124 -0.00035 0.00000 0.01096 0.01088 1.15212 D146 -3.07410 0.00007 0.00000 0.02095 0.02060 -3.05350 D147 -1.02342 -0.00045 0.00000 0.00927 0.00909 -1.01433 D148 -0.80129 0.00054 0.00000 -0.01725 -0.01727 -0.81856 D149 -1.13386 0.00034 0.00000 -0.01336 -0.01328 -1.14714 D150 0.00587 0.00001 0.00000 -0.00218 -0.00217 0.00370 D151 2.07372 0.00043 0.00000 0.00781 0.00755 2.08127 D152 -2.15879 -0.00010 0.00000 -0.00387 -0.00396 -2.16275 D153 1.36475 0.00063 0.00000 -0.01626 -0.01618 1.34857 D154 1.03219 0.00043 0.00000 -0.01238 -0.01220 1.01999 D155 2.17192 0.00010 0.00000 -0.00119 -0.00108 2.17083 D156 -2.04342 0.00051 0.00000 0.00879 0.00863 -2.03479 D157 0.00726 -0.00001 0.00000 -0.00289 -0.00287 0.00438 D158 -2.86579 0.00010 0.00000 -0.02900 -0.02868 -2.89447 D159 3.08483 -0.00011 0.00000 -0.02512 -0.02470 3.06013 D160 -2.05863 -0.00043 0.00000 -0.01394 -0.01358 -2.07221 D161 0.00922 -0.00002 0.00000 -0.00395 -0.00387 0.00535 D162 2.05990 -0.00054 0.00000 -0.01563 -0.01537 2.04452 D163 1.12905 0.00025 0.00000 0.00607 0.00617 1.13522 D164 -0.61039 -0.00033 0.00000 0.03801 0.03824 -0.57215 D165 2.97652 0.00098 0.00000 -0.00918 -0.00902 2.96750 D166 -1.03647 -0.00030 0.00000 0.00569 0.00568 -1.03079 D167 -2.77592 -0.00088 0.00000 0.03762 0.03776 -2.73816 D168 0.81100 0.00042 0.00000 -0.00957 -0.00951 0.80149 D169 -3.07560 0.00019 0.00000 0.02001 0.01930 -3.05630 D170 1.46813 -0.00039 0.00000 0.05194 0.05137 1.51951 D171 -1.22813 0.00091 0.00000 0.00476 0.00411 -1.22403 D172 -1.12791 -0.00031 0.00000 -0.00737 -0.00745 -1.13536 D173 0.60068 0.00032 0.00000 -0.03432 -0.03451 0.56617 D174 -2.97337 -0.00103 0.00000 0.00673 0.00658 -2.96679 D175 3.07288 -0.00017 0.00000 -0.01878 -0.01827 3.05460 D176 -1.48172 0.00046 0.00000 -0.04573 -0.04533 -1.52705 D177 1.22741 -0.00089 0.00000 -0.00468 -0.00424 1.22317 D178 1.03661 0.00028 0.00000 -0.00636 -0.00634 1.03027 D179 2.76520 0.00091 0.00000 -0.03331 -0.03340 2.73180 D180 -0.80885 -0.00044 0.00000 0.00774 0.00769 -0.80116 D181 1.57455 0.00203 0.00000 0.01453 0.01470 1.58925 D182 -1.40992 0.00167 0.00000 0.02296 0.02309 -1.38683 D183 1.18525 -0.00030 0.00000 0.01253 0.01254 1.19779 D184 -1.79922 -0.00065 0.00000 0.02096 0.02093 -1.77829 D185 -0.63019 -0.00046 0.00000 0.03629 0.03649 -0.59371 D186 2.66852 -0.00081 0.00000 0.04472 0.04488 2.71340 D187 2.95754 0.00121 0.00000 -0.00389 -0.00391 2.95363 D188 -0.02693 0.00086 0.00000 0.00454 0.00448 -0.02245 D189 0.00161 0.00000 0.00000 -0.00061 -0.00061 0.00101 D190 0.78513 -0.00070 0.00000 0.02287 0.02300 0.80813 D191 -2.19518 -0.00113 0.00000 0.02833 0.02825 -2.16693 D192 -0.78561 0.00073 0.00000 -0.02220 -0.02233 -0.80793 D193 -0.00209 0.00002 0.00000 0.00128 0.00128 -0.00080 D194 -2.98240 -0.00041 0.00000 0.00674 0.00653 -2.97587 D195 2.19563 0.00116 0.00000 -0.02810 -0.02803 2.16760 D196 2.97915 0.00045 0.00000 -0.00462 -0.00443 2.97473 D197 -0.00116 0.00002 0.00000 0.00083 0.00082 -0.00034 D198 -1.58213 -0.00199 0.00000 -0.01101 -0.01118 -1.59331 D199 -1.18972 0.00031 0.00000 -0.00993 -0.00998 -1.19970 D200 0.63581 0.00043 0.00000 -0.03902 -0.03927 0.59655 D201 -2.96550 -0.00119 0.00000 0.00768 0.00770 -2.95781 D202 1.40140 -0.00163 0.00000 -0.01897 -0.01909 1.38231 D203 1.79381 0.00067 0.00000 -0.01789 -0.01788 1.77592 D204 -2.66384 0.00079 0.00000 -0.04699 -0.04718 -2.71102 D205 0.01803 -0.00083 0.00000 -0.00028 -0.00021 0.01781 Item Value Threshold Converged? Maximum Force 0.014681 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.063368 0.001800 NO RMS Displacement 0.009937 0.001200 NO Predicted change in Energy=-2.194216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470136 1.141802 -0.257380 2 6 0 0.275311 0.706112 -1.031111 3 6 0 0.276972 -0.703737 -1.032570 4 6 0 1.471034 -1.138674 -0.258112 5 8 0 2.161861 0.001888 0.196903 6 1 0 -0.148353 1.349940 -1.806753 7 1 0 -0.147002 -1.347879 -1.807407 8 8 0 1.950762 -2.218575 0.048697 9 8 0 1.949926 2.222262 0.047251 10 6 0 -2.404882 0.762364 -0.503459 11 6 0 -2.405691 -0.762727 -0.505096 12 6 0 -1.299551 -1.358983 0.297759 13 6 0 -0.835803 -0.700404 1.437600 14 6 0 -0.833803 0.696303 1.437519 15 6 0 -1.294957 1.355957 0.296712 16 1 0 -2.375145 1.149518 -1.555547 17 1 0 -3.373417 -1.123316 -0.054776 18 1 0 -1.151294 -2.446511 0.192149 19 1 0 -0.340550 -1.263455 2.243573 20 1 0 -0.337255 1.258127 2.243525 21 1 0 -1.146940 2.443777 0.192930 22 1 0 -2.371749 -1.147750 -1.557940 23 1 0 -3.370075 1.122175 -0.047063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488654 0.000000 3 C 2.330359 1.409850 0.000000 4 C 2.280476 2.330346 1.488200 0.000000 5 O 1.408638 2.358605 2.358457 1.408958 0.000000 6 H 2.250196 1.093447 2.235587 3.348716 3.342001 7 H 3.349063 2.236037 1.093181 2.249916 3.342151 8 O 3.408346 3.539338 2.503087 1.220843 2.235394 9 O 1.220816 2.503180 3.539245 3.408588 2.235481 10 C 3.901319 2.732218 3.101895 4.323987 4.682304 11 C 4.325577 3.101927 2.734664 3.902734 4.684012 12 C 3.772700 2.917310 2.164381 2.834373 3.720687 13 C 3.403532 3.050802 2.709247 2.896380 3.319417 14 C 2.894700 2.706356 3.048815 3.399203 3.315923 15 C 2.828182 2.156653 2.912093 3.765861 3.713900 16 H 4.058507 2.737984 3.277465 4.659640 4.997255 17 H 5.350870 4.196814 3.802297 4.848740 5.654089 18 H 4.466537 3.670231 2.564594 2.964756 4.119669 19 H 3.913899 3.870663 3.380493 3.091251 3.471601 20 H 3.087834 3.376862 3.867684 3.908036 3.465888 21 H 2.957533 2.557451 3.665545 4.459953 4.112299 22 H 4.657637 3.274337 2.736583 4.056676 4.995474 23 H 4.844818 3.798724 4.195966 5.347178 5.649503 6 7 8 9 10 6 H 0.000000 7 H 2.697819 0.000000 8 O 4.536880 2.933231 0.000000 9 O 2.932754 4.536823 4.440838 0.000000 10 C 2.671281 3.354314 5.306836 4.625898 0.000000 11 C 3.354586 2.672095 4.626538 5.309109 1.525092 12 C 3.618355 2.400045 3.371270 4.842228 2.522661 13 C 3.899015 3.379902 3.463934 4.270285 2.892993 14 C 3.379702 3.896141 4.263701 3.465623 2.498009 15 C 2.395683 3.613286 4.834612 3.367785 1.491496 16 H 2.249861 3.356343 5.712365 4.735607 1.121455 17 H 4.425772 3.678572 5.436651 6.288186 2.166833 18 H 4.406193 2.492753 3.113725 5.606781 3.514574 19 H 4.824097 4.056479 3.313585 4.713845 3.988934 20 H 4.055720 4.820529 4.705289 3.314268 3.473727 21 H 2.488450 4.402031 5.599472 3.108194 2.212358 22 H 3.353186 2.247618 4.734136 5.710560 2.182100 23 H 3.678027 4.425853 6.283398 5.433369 1.126659 11 12 13 14 15 11 C 0.000000 12 C 1.491188 0.000000 13 C 2.498499 1.395716 0.000000 14 C 2.893674 2.395866 1.396709 0.000000 15 C 2.522983 2.714943 2.396052 1.396154 0.000000 16 H 2.181985 3.299124 3.840665 3.396996 2.154132 17 H 1.126635 2.116776 2.974142 3.462311 3.254279 18 H 2.212417 1.102656 2.167849 3.395442 3.806616 19 H 3.474293 2.171405 1.100861 2.175701 3.400364 20 H 3.989635 3.400188 2.175755 1.100841 2.171830 21 H 3.514735 3.807265 3.395863 2.168115 1.102739 22 H 1.121551 2.153566 3.395954 3.839086 3.296628 23 H 2.166261 3.249941 3.456668 2.969516 2.116353 16 17 18 19 20 16 H 0.000000 17 H 2.900799 0.000000 18 H 4.181348 2.598008 0.000000 19 H 4.939162 3.807929 2.503051 0.000000 20 H 4.312509 4.491295 4.312208 2.521584 0.000000 21 H 2.498153 4.212210 4.890290 4.312653 2.503257 22 H 2.297271 1.806498 2.497820 4.311688 4.937463 23 H 1.807252 2.245506 4.209006 4.485116 3.803061 21 22 23 21 H 0.000000 22 H 4.179087 0.000000 23 H 2.597414 2.903784 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 1.471413 1.138635 -0.243795 2 6 0 0.280585 0.706037 -1.025381 3 6 0 0.279314 -0.703810 -1.027930 4 6 0 1.467559 -1.141836 -0.246299 5 8 0 2.157881 -0.003070 0.213950 6 1 0 -0.136837 1.351344 -1.803176 7 1 0 -0.141109 -1.346470 -1.805925 8 8 0 1.943089 -2.222973 0.062685 9 8 0 1.951526 2.217856 0.064696 10 6 0 -2.402759 0.767489 -0.514591 11 6 0 -2.406739 -0.757595 -0.517421 12 6 0 -1.306929 -1.356778 0.291924 13 6 0 -0.849004 -0.700044 1.435179 14 6 0 -0.844091 0.696655 1.436200 15 6 0 -1.296665 1.358146 0.293023 16 1 0 -2.365581 1.155385 -1.566168 17 1 0 -3.378035 -1.116505 -0.073492 18 1 0 -1.160278 -2.444532 0.186404 19 1 0 -0.360018 -1.264747 2.243818 20 1 0 -0.351463 1.256822 2.245757 21 1 0 -1.145728 2.445734 0.191024 22 1 0 -2.366963 -1.141881 -1.570331 23 1 0 -3.370058 1.128967 -0.064007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571839 0.8574383 0.6503195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.4941359778 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=899243. SCF Done: E(RAM1) = -0.514386184263E-01 A.U. after 14 cycles Convg = 0.7804D-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 -0.000119917 0.000175528 0.000585224 2 6 -0.001689966 0.000499616 0.000076144 3 6 -0.001819605 -0.000595823 0.000291550 4 6 -0.000169421 -0.000207476 0.000755175 5 8 0.000921471 -0.000015419 0.000355729 6 1 0.000181111 -0.000256924 0.000017637 7 1 0.000108752 0.000232360 0.000019214 8 8 0.000096846 0.000548513 -0.000404942 9 8 0.000068181 -0.000520124 -0.000309212 10 6 0.000579462 -0.001335121 0.001671590 11 6 0.000641518 0.001273829 0.001497534 12 6 0.001294570 0.001475964 -0.000119905 13 6 -0.000536266 0.000140234 -0.001316444 14 6 -0.000551206 -0.000083641 -0.001359258 15 6 0.000994303 -0.001423134 0.000119117 16 1 -0.000112917 0.000005432 0.000026197 17 1 -0.000032797 -0.000419167 -0.000919726 18 1 0.000080002 0.000334824 -0.000018713 19 1 0.000069243 0.000650497 0.000026392 20 1 0.000061160 -0.000645608 0.000021626 21 1 0.000097377 -0.000336431 0.000000317 22 1 -0.000102137 0.000020435 0.000006071 23 1 -0.000059763 0.000481638 -0.001021317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819605 RMS 0.000697615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001254947 RMS 0.000180044 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 --- -0.03153 0.00773 0.00843 0.00896 0.01255 Eigenvalues --- 0.01379 0.01808 0.01821 0.01933 0.02322 Eigenvalues --- 0.02372 0.02814 0.03085 0.03340 0.03462 Eigenvalues --- 0.03584 0.03685 0.03900 0.04124 0.04342 Eigenvalues --- 0.04445 0.04862 0.04866 0.05369 0.05783 Eigenvalues --- 0.06414 0.06724 0.07054 0.07342 0.07818 Eigenvalues --- 0.08037 0.08503 0.08820 0.08997 0.10478 Eigenvalues --- 0.12071 0.12431 0.12682 0.14749 0.15362 Eigenvalues --- 0.15980 0.17122 0.17443 0.22279 0.22500 Eigenvalues --- 0.24906 0.25115 0.25589 0.26284 0.27174 Eigenvalues --- 0.27328 0.30507 0.30919 0.30926 0.31138 Eigenvalues --- 0.33582 0.33590 0.35335 0.37194 0.40695 Eigenvalues --- 0.46190 0.95316 0.96507 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.30894 0.29682 0.21251 0.20303 0.17561 R21 R23 R25 D31 D200 1 0.16576 0.13478 0.12671 0.11994 -0.11912 RFO step: Lambda0=1.258945715D-05 Lambda=-1.38011607D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312372 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81315 0.00049 0.00000 0.00116 0.00116 2.81431 R2 2.66194 0.00003 0.00000 -0.00087 -0.00088 2.66106 R3 2.30701 -0.00051 0.00000 -0.00139 -0.00139 2.30562 R4 5.34449 0.00006 0.00000 -0.00371 -0.00372 5.34077 R5 2.66423 -0.00077 0.00000 -0.00365 -0.00366 2.66057 R6 2.06632 -0.00020 0.00000 -0.00105 -0.00104 2.06527 R7 5.16314 -0.00027 0.00000 -0.00517 -0.00517 5.15797 R8 5.11427 -0.00063 0.00000 -0.01138 -0.01139 5.10289 R9 4.07548 -0.00036 0.00000 -0.00136 -0.00137 4.07411 R10 5.17404 -0.00014 0.00000 -0.01101 -0.01101 5.16303 R11 4.83288 -0.00041 0.00000 -0.00221 -0.00220 4.83068 R12 2.81229 0.00051 0.00000 0.00173 0.00173 2.81402 R13 2.06581 -0.00016 0.00000 -0.00073 -0.00074 2.06508 R14 5.16777 -0.00030 0.00000 -0.00896 -0.00897 5.15880 R15 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-0.00014 0.00000 0.00692 0.00693 -2.73123 D168 0.80149 0.00004 0.00000 0.00136 0.00136 0.80285 D169 -3.05630 0.00010 0.00000 0.00770 0.00765 -3.04865 D170 1.51951 -0.00010 0.00000 0.01257 0.01253 1.53204 D171 -1.22403 0.00008 0.00000 0.00700 0.00696 -1.21707 D172 -1.13536 -0.00010 0.00000 -0.00008 -0.00008 -1.13544 D173 0.56617 0.00011 0.00000 -0.00123 -0.00123 0.56494 D174 -2.96679 -0.00010 0.00000 -0.00045 -0.00045 -2.96725 D175 3.05460 -0.00009 0.00000 -0.00760 -0.00759 3.04701 D176 -1.52705 0.00013 0.00000 -0.00874 -0.00874 -1.53580 D177 1.22317 -0.00009 0.00000 -0.00797 -0.00797 1.21520 D178 1.03027 -0.00007 0.00000 -0.00295 -0.00295 1.02732 D179 2.73180 0.00015 0.00000 -0.00410 -0.00410 2.72770 D180 -0.80116 -0.00006 0.00000 -0.00333 -0.00332 -0.80449 D181 1.58925 0.00012 0.00000 0.00339 0.00339 1.59264 D182 -1.38683 0.00010 0.00000 0.00867 0.00868 -1.37815 D183 1.19779 0.00001 0.00000 0.00368 0.00368 1.20148 D184 -1.77829 -0.00001 0.00000 0.00896 0.00897 -1.76932 D185 -0.59371 -0.00018 0.00000 0.00171 0.00171 -0.59200 D186 2.71340 -0.00020 0.00000 0.00698 0.00699 2.72039 D187 2.95363 0.00009 0.00000 0.00149 0.00149 2.95512 D188 -0.02245 0.00007 0.00000 0.00677 0.00678 -0.01567 D189 0.00101 0.00000 0.00000 -0.00041 -0.00042 0.00059 D190 0.80813 0.00003 0.00000 0.00233 0.00233 0.81046 D191 -2.16693 -0.00002 0.00000 0.00638 0.00636 -2.16057 D192 -0.80793 -0.00002 0.00000 -0.00191 -0.00190 -0.80984 D193 -0.00080 0.00001 0.00000 0.00084 0.00084 0.00004 D194 -2.97587 -0.00004 0.00000 0.00489 0.00487 -2.97100 D195 2.16760 0.00003 0.00000 -0.00615 -0.00613 2.16147 D196 2.97473 0.00007 0.00000 -0.00341 -0.00338 2.97134 D197 -0.00034 0.00001 0.00000 0.00064 0.00064 0.00031 D198 -1.59331 -0.00010 0.00000 -0.00089 -0.00089 -1.59420 D199 -1.19970 -0.00001 0.00000 -0.00177 -0.00176 -1.20146 D200 0.59655 0.00016 0.00000 -0.00365 -0.00365 0.59289 D201 -2.95781 -0.00007 0.00000 0.00160 0.00160 -2.95620 D202 1.38231 -0.00008 0.00000 -0.00598 -0.00599 1.37632 D203 1.77592 0.00001 0.00000 -0.00685 -0.00686 1.76906 D204 -2.71102 0.00019 0.00000 -0.00873 -0.00875 -2.71977 D205 0.01781 -0.00004 0.00000 -0.00348 -0.00349 0.01432 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021842 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-6.348585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466893 1.139125 -0.253707 2 6 0 0.272476 0.704383 -1.029776 3 6 0 0.273351 -0.703528 -1.030377 4 6 0 1.467615 -1.137495 -0.253934 5 8 0 2.158675 0.001020 0.203577 6 1 0 -0.154903 1.349788 -1.801281 7 1 0 -0.153752 -1.349098 -1.801749 8 8 0 1.950149 -2.216654 0.048034 9 8 0 1.949118 2.218565 0.047737 10 6 0 -2.404933 0.761168 -0.502205 11 6 0 -2.404739 -0.761044 -0.504085 12 6 0 -1.297906 -1.355726 0.297290 13 6 0 -0.832034 -0.698860 1.433987 14 6 0 -0.831218 0.696032 1.434688 15 6 0 -1.296520 1.354410 0.298284 16 1 0 -2.371892 1.147143 -1.555113 17 1 0 -3.373683 -1.126130 -0.061501 18 1 0 -1.150701 -2.443128 0.190509 19 1 0 -0.328992 -1.256392 2.238260 20 1 0 -0.327325 1.252257 2.239292 21 1 0 -1.149059 2.441970 0.192774 22 1 0 -2.368612 -1.144652 -1.557809 23 1 0 -3.372475 1.125060 -0.055491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489266 0.000000 3 C 2.328761 1.407912 0.000000 4 C 2.276620 2.328692 1.489113 0.000000 5 O 1.408174 2.360853 2.360821 1.408225 0.000000 6 H 2.251574 1.092895 2.234681 3.348646 3.345336 7 H 3.348757 2.234815 1.092791 2.251519 3.345365 8 O 3.403797 3.536767 2.502833 1.220085 2.232880 9 O 1.220082 2.502980 3.536828 3.403820 2.232869 10 C 3.898158 2.729482 3.097984 4.320091 4.680008 11 C 4.320053 3.096984 2.729919 3.898643 4.680414 12 C 3.764570 2.910542 2.157988 2.828353 3.714498 13 C 3.392869 3.042887 2.700923 2.886150 3.308789 14 C 2.885882 2.700332 3.042266 3.390855 3.307285 15 C 2.826215 2.155929 2.909458 3.762310 3.712009 16 H 4.053393 2.732160 3.270725 4.653435 4.993258 17 H 5.347849 4.193186 3.797127 4.845134 5.652231 18 H 4.458885 3.663517 2.558260 2.959356 4.114122 19 H 3.895330 3.858298 3.369342 3.074567 3.451016 20 H 3.073606 3.368491 3.857025 3.892159 3.448177 21 H 2.956341 2.556286 3.662445 4.456355 4.110895 22 H 4.650528 3.266970 2.729971 4.051763 4.991129 23 H 4.843446 3.796297 4.193589 5.346495 5.650151 6 7 8 9 10 6 H 0.000000 7 H 2.698886 0.000000 8 O 4.535495 2.932703 0.000000 9 O 2.932669 4.535513 4.435219 0.000000 10 C 2.663964 3.348112 5.304425 4.624306 0.000000 11 C 3.346654 2.663960 4.624790 5.304588 1.522213 12 C 3.609745 2.390626 3.369449 4.835390 2.519115 13 C 3.888756 3.369401 3.459061 4.262378 2.890421 14 C 3.369910 3.887935 4.259407 3.460059 2.496473 15 C 2.389872 3.609018 4.832803 3.368042 1.490402 16 H 2.239800 3.348462 5.706597 4.731617 1.121910 17 H 4.417867 3.666897 5.435478 6.287378 2.166700 18 H 4.398301 2.481915 3.112372 5.600057 3.510052 19 H 4.810444 4.044870 3.303585 4.697180 3.986255 20 H 4.045426 4.809073 4.692743 3.304369 3.474684 21 H 2.481424 4.397835 5.597215 3.109606 2.210274 22 H 3.343952 2.237612 4.730710 5.703665 2.178938 23 H 3.667568 4.419395 6.285547 5.433762 1.126104 11 12 13 14 15 11 C 0.000000 12 C 1.490277 0.000000 13 C 2.496676 1.393051 0.000000 14 C 2.890999 2.391899 1.394892 0.000000 15 C 2.519343 2.710136 2.391962 1.393334 0.000000 16 H 2.178742 3.293812 3.835832 3.393536 2.152781 17 H 1.126064 2.119031 2.979769 3.467417 3.255323 18 H 2.210085 1.102503 2.165700 3.391809 3.801864 19 H 3.474845 2.171642 1.100340 2.170235 3.393509 20 H 3.986872 3.393373 2.170278 1.100310 2.171931 21 H 3.510220 3.802048 3.392038 2.166026 1.102572 22 H 1.121961 2.152291 3.392734 3.834936 3.292381 23 H 2.166827 3.253090 3.463968 2.977027 2.118336 16 17 18 19 20 16 H 0.000000 17 H 2.898660 0.000000 18 H 4.174752 2.596082 0.000000 19 H 4.933569 3.817854 2.505360 0.000000 20 H 4.311475 4.497852 4.304803 2.508650 0.000000 21 H 2.495397 4.212475 4.885098 4.305160 2.505773 22 H 2.291799 1.802623 2.495188 4.310763 4.932545 23 H 1.802920 2.251199 4.210554 4.493929 3.815121 21 22 23 21 H 0.000000 22 H 4.173213 0.000000 23 H 2.596048 2.901086 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 1.466789 1.137942 -0.244741 2 6 0 0.275407 0.704179 -1.026005 3 6 0 0.275236 -0.703733 -1.026764 4 6 0 1.465816 -1.138677 -0.245226 5 8 0 2.155744 -0.000729 0.215392 6 1 0 -0.148159 1.349988 -1.799272 7 1 0 -0.149017 -1.348898 -1.800045 8 8 0 1.946238 -2.218229 0.058696 9 8 0 1.948514 2.216989 0.058904 10 6 0 -2.404209 0.762901 -0.509981 11 6 0 -2.405142 -0.759311 -0.512035 12 6 0 -1.302219 -1.354907 0.294038 13 6 0 -0.840765 -0.698516 1.432810 14 6 0 -0.838912 0.696375 1.433674 15 6 0 -1.298818 1.355226 0.295350 16 1 0 -2.366340 1.148969 -1.562692 17 1 0 -3.376257 -1.123723 -0.073676 18 1 0 -1.155365 -2.442407 0.187769 19 1 0 -0.341613 -1.256513 2.239181 20 1 0 -0.338080 1.252134 2.240509 21 1 0 -1.150092 2.442688 0.190603 22 1 0 -2.364755 -1.142828 -1.565638 23 1 0 -3.373398 1.127465 -0.067402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610227 0.8591691 0.6516832 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8536524262 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=899243. SCF Done: E(RAM1) = -0.514775095804E-01 A.U. after 13 cycles Convg = 0.8485D-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 -0.000348659 0.000311064 -0.000246993 2 6 -0.000889779 0.001785131 0.000396482 3 6 -0.000961070 -0.001754007 0.000484465 4 6 -0.000348311 -0.000350081 -0.000222478 5 8 0.000056180 -0.000000384 -0.000036448 6 1 0.000431879 -0.000027016 -0.000429132 7 1 0.000425997 0.000007314 -0.000455177 8 8 0.000484183 -0.001361078 0.000139642 9 8 0.000455825 0.001358428 0.000147760 10 6 -0.000138605 0.000185222 0.000413061 11 6 -0.000135588 -0.000135976 0.000328896 12 6 0.000216094 -0.001167266 -0.001150261 13 6 0.000311632 -0.001055750 0.000991240 14 6 0.000248972 0.001154588 0.000810833 15 6 0.000230235 0.001083482 -0.001010829 16 1 0.000023382 0.000091654 -0.000100757 17 1 -0.000172957 -0.000373055 -0.000268518 18 1 0.000114503 -0.000028326 0.000062368 19 1 0.000053675 -0.000153685 0.000258374 20 1 0.000042410 0.000161561 0.000263639 21 1 0.000108202 -0.000017892 0.000075889 22 1 0.000000905 -0.000060370 -0.000117312 23 1 -0.000209105 0.000346443 -0.000334744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785131 RMS 0.000593026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001925942 RMS 0.000241306 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 --- -0.02418 0.00238 0.00770 0.00893 0.01233 Eigenvalues --- 0.01382 0.01731 0.01812 0.01939 0.02319 Eigenvalues --- 0.02380 0.02627 0.03090 0.03322 0.03430 Eigenvalues --- 0.03581 0.03678 0.03903 0.04116 0.04312 Eigenvalues --- 0.04444 0.04853 0.04870 0.05321 0.05768 Eigenvalues --- 0.06421 0.06711 0.07062 0.07340 0.07815 Eigenvalues --- 0.08044 0.08509 0.08939 0.09044 0.10560 Eigenvalues --- 0.12078 0.12527 0.12677 0.14718 0.15329 Eigenvalues --- 0.15936 0.17154 0.17407 0.22328 0.22479 Eigenvalues --- 0.24927 0.25119 0.25579 0.26278 0.27183 Eigenvalues --- 0.27342 0.30560 0.30919 0.30930 0.31116 Eigenvalues --- 0.33584 0.33590 0.35772 0.37233 0.40677 Eigenvalues --- 0.46835 0.95316 0.96873 Eigenvectors required to have negative eigenvalues: R9 R15 R17 R11 R4 1 0.31392 0.31340 0.21818 0.21671 0.18597 R21 R23 R25 R16 R8 1 0.18422 0.15070 0.14976 0.13086 0.13032 RFO step: Lambda0=1.385358366D-05 Lambda=-1.14032648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404948 RMS(Int)= 0.00005706 Iteration 2 RMS(Cart)= 0.00003116 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81431 0.00009 0.00000 0.00066 0.00066 2.81497 R2 2.66106 0.00110 0.00000 0.00338 0.00338 2.66444 R3 2.30562 0.00142 0.00000 0.00205 0.00205 2.30767 R4 5.34077 -0.00007 0.00000 -0.00030 -0.00030 5.34047 R5 2.66057 0.00193 0.00000 0.00520 0.00518 2.66574 R6 2.06527 0.00012 0.00000 -0.00023 -0.00021 2.06506 R7 5.15797 0.00000 0.00000 -0.00351 -0.00350 5.15447 R8 5.10289 0.00034 0.00000 -0.00400 -0.00402 5.09887 R9 4.07411 -0.00012 0.00000 0.00602 0.00603 4.08015 R10 5.16303 0.00000 0.00000 -0.01702 -0.01701 5.14602 R11 4.83068 -0.00002 0.00000 0.00551 0.00555 4.83623 R12 2.81402 0.00011 0.00000 0.00166 0.00165 2.81567 R13 2.06508 0.00015 0.00000 0.00033 0.00033 2.06540 R14 5.15880 -0.00001 0.00000 -0.00943 -0.00943 5.14937 R15 4.07801 -0.00014 0.00000 -0.01093 -0.01093 4.06707 R16 5.10401 0.00037 0.00000 -0.01074 -0.01076 5.09324 R17 4.83441 -0.00002 0.00000 -0.00974 -0.00974 4.82468 R18 5.15890 0.00000 0.00000 -0.01827 -0.01827 5.14062 R19 2.66116 0.00110 0.00000 0.00264 0.00264 2.66380 R20 2.30563 0.00143 0.00000 0.00207 0.00207 2.30769 R21 5.34481 -0.00006 0.00000 -0.01225 -0.01225 5.33256 R22 5.03416 0.00011 0.00000 -0.01107 -0.01107 5.02309 R23 4.51620 0.00001 0.00000 -0.00450 -0.00450 4.51170 R24 5.03415 0.00011 0.00000 -0.01314 -0.01314 5.02101 R25 4.51763 -0.00001 0.00000 -0.01510 -0.01510 4.50253 R26 2.87657 0.00138 0.00000 0.00503 0.00507 2.88163 R27 2.81645 0.00038 0.00000 0.00197 0.00198 2.81843 R28 2.12010 0.00000 0.00000 0.00182 0.00182 2.12192 R29 2.12803 0.00016 0.00000 0.00072 0.00072 2.12875 R30 2.81622 0.00038 0.00000 0.00256 0.00255 2.81877 R31 2.12795 0.00016 0.00000 0.00068 0.00068 2.12863 R32 2.12020 0.00000 0.00000 0.00172 0.00172 2.12192 R33 2.63248 0.00087 0.00000 0.00256 0.00255 2.63503 R34 2.08343 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0.00006 0.00000 0.00907 0.00907 2.72946 D187 2.95512 -0.00002 0.00000 0.00114 0.00114 2.95626 D188 -0.01567 0.00001 0.00000 0.00672 0.00673 -0.00895 D189 0.00059 -0.00001 0.00000 -0.00081 -0.00082 -0.00023 D190 0.81046 -0.00014 0.00000 0.00141 0.00141 0.81187 D191 -2.16057 -0.00012 0.00000 0.00606 0.00605 -2.15453 D192 -0.80984 0.00014 0.00000 -0.00112 -0.00112 -0.81096 D193 0.00004 0.00001 0.00000 0.00110 0.00110 0.00114 D194 -2.97100 0.00003 0.00000 0.00576 0.00574 -2.96526 D195 2.16147 0.00011 0.00000 -0.00604 -0.00603 2.15544 D196 2.97134 -0.00002 0.00000 -0.00382 -0.00380 2.96754 D197 0.00031 0.00000 0.00000 0.00084 0.00084 0.00114 D198 -1.59420 0.00001 0.00000 0.00080 0.00079 -1.59341 D199 -1.20146 0.00008 0.00000 0.00086 0.00086 -1.20060 D200 0.59289 -0.00004 0.00000 -0.00629 -0.00630 0.58659 D201 -2.95620 0.00001 0.00000 0.00398 0.00398 -2.95223 D202 1.37632 0.00000 0.00000 -0.00453 -0.00454 1.37178 D203 1.76906 0.00007 0.00000 -0.00447 -0.00447 1.76459 D204 -2.71977 -0.00005 0.00000 -0.01162 -0.01163 -2.73140 D205 0.01432 -0.00001 0.00000 -0.00135 -0.00136 0.01297 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.029355 0.001800 NO RMS Displacement 0.004057 0.001200 NO Predicted change in Energy=-5.164573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463194 1.140840 -0.251098 2 6 0 0.269593 0.704617 -1.028263 3 6 0 0.269139 -0.706033 -1.027561 4 6 0 1.463701 -1.141781 -0.250893 5 8 0 2.152138 -0.000488 0.207947 6 1 0 -0.161015 1.351887 -1.796244 7 1 0 -0.160243 -1.353169 -1.796599 8 8 0 1.950024 -2.222559 0.043529 9 8 0 1.948632 2.221437 0.045390 10 6 0 -2.405805 0.762947 -0.500251 11 6 0 -2.404097 -0.761945 -0.502285 12 6 0 -1.295756 -1.358607 0.298046 13 6 0 -0.826885 -0.701026 1.434749 14 6 0 -0.828197 0.700335 1.436519 15 6 0 -1.299475 1.359899 0.302313 16 1 0 -2.365367 1.146615 -1.554768 17 1 0 -3.376246 -1.135878 -0.073416 18 1 0 -1.148972 -2.445979 0.188957 19 1 0 -0.314977 -1.255380 2.236936 20 1 0 -0.316392 1.253504 2.239551 21 1 0 -1.151696 2.447143 0.193692 22 1 0 -2.363002 -1.142719 -1.557823 23 1 0 -3.378759 1.134556 -0.071025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489617 0.000000 3 C 2.332296 1.410651 0.000000 4 C 2.282621 2.332249 1.489989 0.000000 5 O 1.409963 2.359950 2.360076 1.409621 0.000000 6 H 2.251682 1.092784 2.238514 3.353535 3.346099 7 H 3.353237 2.238210 1.092965 2.251907 3.345901 8 O 3.411196 3.541320 2.504488 1.221178 2.237294 9 O 1.221166 2.504525 3.541469 3.410891 2.237139 10 C 3.895387 2.727628 3.096980 4.320098 4.675385 11 C 4.317364 3.094523 2.724928 3.894527 4.673706 12 C 3.763057 2.909692 2.152203 2.821870 3.706828 13 C 3.388069 3.040480 2.695229 2.877922 3.297025 14 C 2.879683 2.698205 3.041990 3.390213 3.298930 15 C 2.826057 2.159121 2.914994 3.768234 3.711225 16 H 4.044437 2.723156 3.263567 4.647430 4.983057 17 H 5.351186 4.194198 3.792623 4.843203 5.650779 18 H 4.458960 3.663360 2.553108 2.953042 4.108298 19 H 3.885110 3.852899 3.361534 3.060375 3.431939 20 H 3.063161 3.365005 3.854432 3.886956 3.434173 21 H 2.956674 2.559225 3.667799 4.462996 4.111741 22 H 4.643485 3.259393 2.720301 4.043727 4.980877 23 H 4.845305 3.796264 4.196413 5.353828 5.653050 6 7 8 9 10 6 H 0.000000 7 H 2.705056 0.000000 8 O 4.540696 2.931746 0.000000 9 O 2.932293 4.540714 4.443997 0.000000 10 C 2.658107 3.346791 5.308690 4.624505 0.000000 11 C 3.342758 2.657005 4.624897 5.305353 1.524894 12 C 3.608388 2.382636 3.368423 4.838037 2.523980 13 C 3.885505 3.363229 3.458580 4.263168 2.894897 14 C 3.364581 3.887942 4.266408 3.458291 2.498769 15 C 2.387488 3.614418 4.843575 3.370232 1.491451 16 H 2.227019 3.342151 5.703374 4.725075 1.122872 17 H 4.415294 3.655031 5.437251 6.296031 2.174736 18 H 4.397825 2.472701 3.110440 5.603618 3.514519 19 H 4.805006 4.037686 3.297984 4.692021 3.992167 20 H 4.039983 4.807247 4.694908 3.298723 3.480346 21 H 2.478080 4.403022 5.607970 3.112069 2.211529 22 H 3.335964 2.225635 4.725736 5.698950 2.179875 23 H 3.657525 4.418736 6.299148 5.438378 1.126484 11 12 13 14 15 11 C 0.000000 12 C 1.491629 0.000000 13 C 2.498682 1.394398 0.000000 14 C 2.894941 2.398744 1.401362 0.000000 15 C 2.523844 2.718512 2.398575 1.394113 0.000000 16 H 2.179867 3.294408 3.836393 3.392617 2.151828 17 H 1.126423 2.125096 2.993810 3.484843 3.268493 18 H 2.211137 1.102644 2.168086 3.399793 3.810539 19 H 3.480120 2.175288 1.101300 2.174599 3.398777 20 H 3.992269 3.398781 2.174510 1.101272 2.175009 21 H 3.514418 3.809904 3.399513 2.168088 1.102604 22 H 1.122871 2.151714 3.392674 3.836478 3.294586 23 H 2.175469 3.269706 3.485509 2.994429 2.124519 16 17 18 19 20 16 H 0.000000 17 H 2.902766 0.000000 18 H 4.174556 2.597298 0.000000 19 H 4.934642 3.837104 2.511432 0.000000 20 H 4.313534 4.519033 4.310950 2.508885 0.000000 21 H 2.494290 4.225873 4.893124 4.310872 2.511582 22 H 2.289338 1.797269 2.494714 4.313618 4.934628 23 H 1.796831 2.270436 4.226082 4.519429 3.838099 21 22 23 21 H 0.000000 22 H 4.173988 0.000000 23 H 2.598609 2.903156 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 1.461241 1.142948 -0.245740 2 6 0 0.270916 0.704170 -1.026483 3 6 0 0.272559 -0.706478 -1.024366 4 6 0 1.465144 -1.139668 -0.243241 5 8 0 2.150331 0.003109 0.216770 6 1 0 -0.158063 1.350030 -1.796560 7 1 0 -0.153264 -1.355021 -1.794197 8 8 0 1.952079 -2.219425 0.053903 9 8 0 1.944068 2.224564 0.051298 10 6 0 -2.406330 0.759037 -0.507548 11 6 0 -2.402346 -0.765852 -0.508046 12 6 0 -1.295822 -1.360061 0.296614 13 6 0 -0.831765 -0.700646 1.434230 14 6 0 -0.835168 0.700712 1.434589 15 6 0 -1.303602 1.358439 0.298140 16 1 0 -2.362908 1.141711 -1.562307 17 1 0 -3.375377 -1.140806 -0.082079 18 1 0 -1.147053 -2.447321 0.189112 19 1 0 -0.321740 -1.253435 2.238693 20 1 0 -0.326897 1.255445 2.238785 21 1 0 -1.157075 2.445793 0.188927 22 1 0 -2.357127 -1.147619 -1.563056 23 1 0 -3.381277 1.129623 -0.081976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570065 0.8606170 0.6513073 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.7129522271 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=899243. SCF Done: E(RAM1) = -0.514103190153E-01 A.U. after 14 cycles Convg = 0.3196D-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 0.000304833 -0.000698296 -0.000517648 2 6 -0.000159114 -0.000980472 0.000866043 3 6 -0.000105415 0.001127569 0.000713707 4 6 0.000377875 0.000622881 -0.000637715 5 8 -0.000118280 0.000012275 -0.000033605 6 1 0.000626426 -0.000338184 -0.000631467 7 1 0.000722051 0.000345915 -0.000698708 8 8 -0.000564453 0.001620497 -0.000094485 9 8 -0.000539177 -0.001579066 -0.000166332 10 6 0.000083499 -0.000803463 -0.000030099 11 6 0.000013546 0.000938323 -0.000012822 12 6 -0.000469538 0.001447291 0.000841700 13 6 -0.000184347 0.004548500 -0.000434603 14 6 -0.000150335 -0.004549305 -0.000533465 15 6 -0.000144411 -0.001594377 0.000575164 16 1 0.000251537 -0.000274287 0.000023980 17 1 0.000485335 0.000541105 0.000474435 18 1 0.000028980 0.000154764 0.000297156 19 1 -0.000554527 0.000214445 -0.000419280 20 1 -0.000559524 -0.000201291 -0.000387411 21 1 -0.000005582 -0.000195726 0.000286490 22 1 0.000193408 0.000279386 0.000035664 23 1 0.000467213 -0.000638483 0.000483301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004549305 RMS 0.000975287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004664261 RMS 0.000408203 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 --- -0.02687 -0.00070 0.00776 0.00883 0.00925 Eigenvalues --- 0.01385 0.01483 0.01814 0.01930 0.02311 Eigenvalues --- 0.02386 0.02481 0.03096 0.03261 0.03450 Eigenvalues --- 0.03576 0.03672 0.03910 0.04111 0.04292 Eigenvalues --- 0.04441 0.04844 0.04862 0.05277 0.05765 Eigenvalues --- 0.06432 0.06709 0.07076 0.07342 0.07826 Eigenvalues --- 0.08050 0.08523 0.09114 0.09185 0.10703 Eigenvalues --- 0.12090 0.12598 0.12669 0.14655 0.15329 Eigenvalues --- 0.15907 0.17177 0.17431 0.22329 0.22447 Eigenvalues --- 0.24971 0.25157 0.25580 0.26277 0.27197 Eigenvalues --- 0.27371 0.30670 0.30919 0.30943 0.31135 Eigenvalues --- 0.33589 0.33590 0.36029 0.37344 0.40704 Eigenvalues --- 0.47827 0.95316 0.97137 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.30291 0.30207 0.21205 0.21165 0.17496 R21 D31 R23 R25 D25 1 0.17238 0.12593 0.12451 0.12441 -0.12408 RFO step: Lambda0=1.481847178D-09 Lambda=-7.99388228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01462730 RMS(Int)= 0.00267340 Iteration 2 RMS(Cart)= 0.00086949 RMS(Int)= 0.00074893 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00074888 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81497 -0.00058 0.00000 -0.00521 -0.00518 2.80979 R2 2.66444 -0.00153 0.00000 -0.00381 -0.00392 2.66053 R3 2.30767 -0.00165 0.00000 -0.00276 -0.00276 2.30491 R4 5.34047 -0.00001 0.00000 0.01994 0.01996 5.36043 R5 2.66574 -0.00249 0.00000 -0.00195 -0.00256 2.66319 R6 2.06506 -0.00017 0.00000 -0.00309 -0.00290 2.06216 R7 5.15447 -0.00016 0.00000 -0.01739 -0.01725 5.13722 R8 5.09887 -0.00015 0.00000 0.02485 0.02428 5.12315 R9 4.08015 -0.00003 0.00000 0.02093 0.02106 4.10121 R10 5.14602 -0.00018 0.00000 -0.09873 -0.09882 5.04720 R11 4.83623 -0.00023 0.00000 0.00913 0.01004 4.84627 R12 2.81567 -0.00058 0.00000 -0.00042 -0.00040 2.81527 R13 2.06540 -0.00018 0.00000 -0.00026 -0.00009 2.06532 R14 5.14937 -0.00013 0.00000 -0.04494 -0.04517 5.10420 R15 4.06707 0.00005 0.00000 -0.05867 -0.05869 4.00839 R16 5.09324 -0.00012 0.00000 -0.00608 -0.00623 5.08702 R17 4.82468 -0.00016 0.00000 -0.06293 -0.06301 4.76166 R18 5.14062 -0.00015 0.00000 -0.09876 -0.09888 5.04175 R19 2.66380 -0.00151 0.00000 -0.00711 -0.00728 2.65652 R20 2.30769 -0.00168 0.00000 -0.00294 -0.00294 2.30475 R21 5.33256 0.00005 0.00000 -0.03581 -0.03588 5.29668 R22 5.02309 0.00012 0.00000 0.02856 0.02841 5.05151 R23 4.51170 0.00024 0.00000 0.07070 0.07049 4.58219 R24 5.02101 0.00015 0.00000 0.01962 0.01982 5.04083 R25 4.50253 0.00031 0.00000 0.02230 0.02228 4.52481 R26 2.88163 -0.00286 0.00000 -0.03502 -0.03423 2.84740 R27 2.81843 -0.00091 0.00000 -0.01566 -0.01534 2.80310 R28 2.12192 0.00011 0.00000 0.00531 0.00540 2.12732 R29 2.12875 -0.00043 0.00000 -0.00694 -0.00694 2.12181 R30 2.81877 -0.00090 0.00000 -0.01262 -0.01280 2.80597 R31 2.12863 -0.00042 0.00000 -0.00704 -0.00704 2.12159 R32 2.12192 0.00010 0.00000 0.00504 0.00520 2.12712 R33 2.63503 -0.00065 0.00000 -0.00446 -0.00423 2.63080 R34 2.08370 0.00002 0.00000 -0.00083 -0.00094 2.08276 R35 2.64819 -0.00466 0.00000 -0.04530 -0.04533 2.60286 R36 2.08116 -0.00067 0.00000 -0.00704 -0.00704 2.07412 R37 2.63449 -0.00065 0.00000 -0.00921 -0.00920 2.62529 R38 2.08110 -0.00064 0.00000 -0.00654 -0.00654 2.07456 R39 2.08362 0.00001 0.00000 -0.00192 -0.00201 2.08161 A1 1.90111 0.00036 0.00000 0.00752 0.00729 1.90840 A2 2.35227 0.00008 0.00000 -0.00165 -0.00144 2.35083 A3 2.02975 -0.00044 0.00000 -0.00604 -0.00614 2.02361 A4 2.06764 0.00013 0.00000 0.00155 0.00150 2.06914 A5 1.84675 0.00014 0.00000 0.00954 0.00967 1.85643 A6 1.86799 -0.00009 0.00000 -0.00224 -0.00195 1.86604 A7 2.10475 0.00005 0.00000 0.00099 0.00039 2.10514 A8 2.31676 -0.00001 0.00000 0.00177 0.00174 2.31850 A9 1.42011 0.00028 0.00000 0.00505 0.00504 1.42515 A10 2.54752 0.00008 0.00000 0.01156 0.01115 2.55867 A11 1.56730 0.00015 0.00000 0.00276 0.00263 1.56992 A12 2.20500 -0.00001 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-0.00006 0.00000 0.00476 0.00482 -1.75657 D185 -0.58852 -0.00011 0.00000 -0.01391 -0.01385 -0.60236 D186 2.72946 -0.00021 0.00000 -0.01022 -0.01008 2.71938 D187 2.95626 0.00008 0.00000 0.01144 0.01142 2.96768 D188 -0.00895 -0.00003 0.00000 0.01513 0.01519 0.00624 D189 -0.00023 0.00000 0.00000 -0.00422 -0.00423 -0.00445 D190 0.81187 0.00009 0.00000 -0.00949 -0.00937 0.80250 D191 -2.15453 -0.00003 0.00000 -0.00976 -0.00979 -2.16431 D192 -0.81096 -0.00009 0.00000 0.01010 0.01015 -0.80081 D193 0.00114 -0.00001 0.00000 0.00483 0.00501 0.00615 D194 -2.96526 -0.00012 0.00000 0.00456 0.00459 -2.96067 D195 2.15544 0.00001 0.00000 0.00866 0.00869 2.16413 D196 2.96754 0.00010 0.00000 0.00340 0.00355 2.97109 D197 0.00114 -0.00002 0.00000 0.00313 0.00313 0.00428 D198 -1.59341 -0.00005 0.00000 0.01421 0.01411 -1.57930 D199 -1.20060 -0.00007 0.00000 0.01395 0.01396 -1.18664 D200 0.58659 0.00012 0.00000 0.00079 0.00058 0.58718 D201 -2.95223 -0.00012 0.00000 0.01284 0.01257 -2.93966 D202 1.37178 0.00006 0.00000 0.01219 0.01225 1.38403 D203 1.76459 0.00004 0.00000 0.01192 0.01209 1.77668 D204 -2.73140 0.00023 0.00000 -0.00124 -0.00128 -2.73268 D205 0.01297 0.00000 0.00000 0.01081 0.01070 0.02367 Item Value Threshold Converged? Maximum Force 0.004664 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.116315 0.001800 NO RMS Displacement 0.015224 0.001200 NO Predicted change in Energy=-4.746790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456041 1.128654 -0.259504 2 6 0 0.256703 0.698523 -1.025911 3 6 0 0.249604 -0.710743 -1.019438 4 6 0 1.455618 -1.142170 -0.258628 5 8 0 2.150595 -0.008025 0.196248 6 1 0 -0.160042 1.334338 -1.808781 7 1 0 -0.161580 -1.344378 -1.809316 8 8 0 1.957558 -2.221814 0.005751 9 8 0 1.954513 2.206209 0.019917 10 6 0 -2.405482 0.756364 -0.478507 11 6 0 -2.396734 -0.750390 -0.480115 12 6 0 -1.282736 -1.337925 0.306399 13 6 0 -0.827009 -0.683794 1.447685 14 6 0 -0.838496 0.693520 1.454074 15 6 0 -1.310572 1.352068 0.325600 16 1 0 -2.329823 1.120472 -1.541035 17 1 0 -3.376424 -1.159277 -0.114774 18 1 0 -1.135521 -2.425175 0.201774 19 1 0 -0.314299 -1.225557 2.252852 20 1 0 -0.330904 1.235238 2.262827 21 1 0 -1.159138 2.437820 0.217906 22 1 0 -2.335464 -1.109832 -1.545045 23 1 0 -3.396872 1.154088 -0.132577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486877 0.000000 3 C 2.327309 1.409299 0.000000 4 C 2.270824 2.326859 1.489775 0.000000 5 O 1.407890 2.362141 2.363360 1.405771 0.000000 6 H 2.248174 1.091248 2.230073 3.338626 3.340826 7 H 3.336840 2.227584 1.092920 2.249634 3.339803 8 O 3.398164 3.533498 2.500291 1.219619 2.230340 9 O 1.219703 2.499886 3.534909 3.396782 2.229882 10 C 3.885605 2.718498 3.081313 4.308233 4.668772 11 C 4.292243 3.072128 2.701027 3.878551 4.656906 12 C 3.728961 2.879591 2.121147 2.802883 3.683548 13 C 3.378131 3.033794 2.691935 2.886519 3.299831 14 C 2.896651 2.711054 3.045353 3.400891 3.317975 15 C 2.836619 2.170266 2.915212 3.770192 3.721057 16 H 3.996893 2.670863 3.206065 4.592785 4.936173 17 H 5.348671 4.181053 3.763997 4.834212 5.654207 18 H 4.422518 3.633591 2.519763 2.927809 4.079363 19 H 3.871478 3.844271 3.360194 3.073611 3.433323 20 H 3.093006 3.383659 3.859676 3.898906 3.460389 21 H 2.963275 2.564535 3.664563 4.458740 4.115454 22 H 4.586823 3.202964 2.667979 4.003525 4.936680 23 H 4.854639 3.788693 4.190573 5.369855 5.677414 6 7 8 9 10 6 H 0.000000 7 H 2.678717 0.000000 8 O 4.519178 2.924911 0.000000 9 O 2.928418 4.520024 4.428047 0.000000 10 C 2.673142 3.349517 5.304731 4.621692 0.000000 11 C 3.333802 2.667491 4.621797 5.284398 1.506780 12 C 3.588233 2.394427 3.372113 4.808611 2.502535 13 C 3.888736 3.389280 3.492634 4.257640 2.876777 14 C 3.393695 3.906528 4.291239 3.485102 2.488828 15 C 2.424792 3.626137 4.853412 3.388773 1.483334 16 H 2.196674 3.293742 5.651996 4.687316 1.125728 17 H 4.408275 3.638812 5.440117 6.305833 2.178235 18 H 4.373537 2.482169 3.105948 5.570556 3.492531 19 H 4.803511 4.066774 3.347137 4.680868 3.970061 20 H 4.076396 4.823427 4.720452 3.346127 3.471039 21 H 2.514622 4.405653 5.609901 3.128525 2.205824 22 H 3.282680 2.202413 4.698032 5.643504 2.150603 23 H 3.649551 4.418247 6.331332 5.455963 1.122812 11 12 13 14 15 11 C 0.000000 12 C 1.484855 0.000000 13 C 2.486943 1.392160 0.000000 14 C 2.872990 2.375137 1.377376 0.000000 15 C 2.499850 2.690205 2.374371 1.389243 0.000000 16 H 2.151778 3.248556 3.800824 3.372984 2.139354 17 H 1.122700 2.143089 3.027685 3.512153 3.281543 18 H 2.204662 1.102148 2.163303 3.373831 3.783323 19 H 3.468635 2.176965 1.097576 2.143755 3.369126 20 H 3.966624 3.369683 2.143189 1.097811 2.173993 21 H 3.490495 3.778803 3.371518 2.161829 1.101539 22 H 1.125624 2.141987 3.378369 3.806272 3.257402 23 H 2.179012 3.297332 3.532596 3.045467 2.145173 16 17 18 19 20 16 H 0.000000 17 H 2.885627 0.000000 18 H 4.127390 2.593135 0.000000 19 H 4.894871 3.871260 2.514042 0.000000 20 H 4.298629 4.545534 4.277145 2.460871 0.000000 21 H 2.489936 4.238648 4.863079 4.274937 2.512742 22 H 2.230315 1.769666 2.494267 4.303780 4.900766 23 H 1.767336 2.313524 4.246954 4.566754 3.891619 21 22 23 21 H 0.000000 22 H 4.132502 0.000000 23 H 2.603509 2.871757 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 1.446445 1.146141 -0.244477 2 6 0 0.263510 0.696430 -1.025008 3 6 0 0.273333 -0.712745 -1.009147 4 6 0 1.473425 -1.124466 -0.228317 5 8 0 2.148060 0.021012 0.228783 6 1 0 -0.149604 1.321977 -1.818008 7 1 0 -0.118793 -1.356506 -1.800528 8 8 0 1.984518 -2.196165 0.050461 9 8 0 1.927810 2.231492 0.034766 10 6 0 -2.406762 0.725461 -0.516050 11 6 0 -2.379800 -0.781053 -0.507388 12 6 0 -1.270191 -1.349816 0.298881 13 6 0 -0.838820 -0.682716 1.442123 14 6 0 -0.867026 0.694369 1.439074 15 6 0 -1.330776 1.339706 0.299570 16 1 0 -2.320264 1.083485 -1.579818 17 1 0 -3.359624 -1.199425 -0.153319 18 1 0 -1.108374 -2.435857 0.203691 19 1 0 -0.331214 -1.212906 2.258155 20 1 0 -0.377670 1.247517 2.251322 21 1 0 -1.190931 2.426491 0.186740 22 1 0 -2.298919 -1.146701 -1.568891 23 1 0 -3.407743 1.113353 -0.186988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666532 0.8601569 0.6544058 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4725158055 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=899243. SCF Done: E(RAM1) = -0.496880695555E-01 A.U. after 14 cycles Convg = 0.8971D-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 0.001065418 0.002251069 -0.001931106 2 6 -0.003606553 0.005712689 0.004092154 3 6 -0.003035258 -0.004935175 0.003031268 4 6 0.001279556 -0.002352575 -0.002630079 5 8 -0.000659252 0.000151020 0.000715530 6 1 -0.000247715 0.001148550 -0.000484405 7 1 0.000264533 -0.000963516 -0.000577697 8 8 0.000379945 -0.003010519 0.001682074 9 8 0.000498287 0.002943788 0.001254564 10 6 -0.003748809 0.009173161 -0.009304790 11 6 -0.004374112 -0.009265860 -0.009254554 12 6 0.001724167 -0.008920618 -0.005407110 13 6 0.002873788 -0.013597097 0.006503203 14 6 0.003109883 0.013257061 0.007221248 15 6 0.002800931 0.008599699 -0.007031676 16 1 0.001018574 0.001161484 -0.001178030 17 1 -0.000499447 0.000995821 0.005247537 18 1 -0.000095489 -0.001052854 0.000296080 19 1 0.000453409 -0.003580696 0.001507107 20 1 0.000391656 0.003525385 0.001576772 21 1 -0.000168938 0.001038161 0.000131233 22 1 0.000980304 -0.001250308 -0.001024856 23 1 -0.000404879 -0.001028671 0.005565535 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597097 RMS 0.004420099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018214071 RMS 0.001659418 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 --- -0.02740 0.00111 0.00734 0.00896 0.00936 Eigenvalues --- 0.01392 0.01499 0.01798 0.01929 0.02279 Eigenvalues --- 0.02369 0.02486 0.03077 0.03274 0.03460 Eigenvalues --- 0.03596 0.03702 0.03979 0.04114 0.04294 Eigenvalues --- 0.04427 0.04825 0.04847 0.05254 0.05738 Eigenvalues --- 0.06353 0.06673 0.07077 0.07306 0.07771 Eigenvalues --- 0.08006 0.08472 0.09291 0.10312 0.11377 Eigenvalues --- 0.12206 0.12550 0.12750 0.14509 0.15209 Eigenvalues --- 0.15774 0.17131 0.17402 0.22136 0.22285 Eigenvalues --- 0.24856 0.25123 0.25524 0.26241 0.26970 Eigenvalues --- 0.27261 0.30732 0.30919 0.30957 0.31065 Eigenvalues --- 0.33589 0.33592 0.36225 0.37587 0.40650 Eigenvalues --- 0.48189 0.95316 0.97162 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R21 1 0.31047 0.29320 0.22167 0.20615 0.17912 R4 D31 D25 R14 D8 1 0.16976 0.12947 -0.12898 0.12398 -0.12184 RFO step: Lambda0=3.485882686D-04 Lambda=-3.08722834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00803476 RMS(Int)= 0.00022846 Iteration 2 RMS(Cart)= 0.00011318 RMS(Int)= 0.00014082 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80979 0.00082 0.00000 0.00355 0.00358 2.81337 R2 2.66053 0.00432 0.00000 0.00257 0.00249 2.66302 R3 2.30491 0.00309 0.00000 0.00147 0.00147 2.30637 R4 5.36043 -0.00045 0.00000 0.00241 0.00241 5.36284 R5 2.66319 0.01089 0.00000 0.00434 0.00429 2.66748 R6 2.06216 0.00146 0.00000 0.00233 0.00230 2.06446 R7 5.13722 0.00039 0.00000 0.01149 0.01147 5.14868 R8 5.12315 0.00234 0.00000 0.00628 0.00627 5.12942 R9 4.10121 -0.00046 0.00000 0.01016 0.01024 4.11145 R10 5.04720 0.00021 0.00000 0.03237 0.03225 5.07945 R11 4.84627 0.00089 0.00000 0.01473 0.01483 4.86110 R12 2.81527 0.00080 0.00000 0.00101 0.00101 2.81628 R13 2.06532 0.00127 0.00000 0.00093 0.00087 2.06619 R14 5.10420 0.00057 0.00000 0.02769 0.02759 5.13180 R15 4.00839 -0.00012 0.00000 0.05429 0.05438 4.06276 R16 5.08702 0.00226 0.00000 0.02259 0.02272 5.10974 R17 4.76166 0.00121 0.00000 0.05525 0.05518 4.81684 R18 5.04175 0.00039 0.00000 0.03888 0.03878 5.08053 R19 2.65652 0.00450 0.00000 0.00466 0.00460 2.66112 R20 2.30475 0.00319 0.00000 0.00157 0.00157 2.30632 R21 5.29668 -0.00026 0.00000 0.03316 0.03320 5.32988 R22 5.05151 -0.00034 0.00000 -0.01333 -0.01332 5.03818 R23 4.58219 -0.00067 0.00000 -0.01951 -0.01954 4.56265 R24 5.04083 -0.00018 0.00000 -0.00573 -0.00567 5.03516 R25 4.52481 -0.00033 0.00000 0.00905 0.00907 4.53388 R26 2.84740 0.01323 0.00000 0.03142 0.03152 2.87892 R27 2.80310 0.00411 0.00000 0.01212 0.01211 2.81521 R28 2.12732 -0.00010 0.00000 -0.00134 -0.00131 2.12600 R29 2.12181 0.00171 0.00000 0.00541 0.00541 2.12722 R30 2.80597 0.00421 0.00000 0.01113 0.01112 2.81709 R31 2.12159 0.00178 0.00000 0.00569 0.00569 2.12728 R32 2.12712 -0.00022 0.00000 -0.00127 -0.00121 2.12591 R33 2.63080 0.00523 0.00000 0.00515 0.00519 2.63599 R34 2.08276 -0.00037 0.00000 0.00030 0.00025 2.08301 R35 2.60286 0.01821 0.00000 0.04405 0.04409 2.64695 R36 2.07412 0.00308 0.00000 0.00696 0.00696 2.08108 R37 2.62529 0.00569 0.00000 0.00809 0.00806 2.63335 R38 2.07456 0.00308 0.00000 0.00680 0.00680 2.08136 R39 2.08161 -0.00026 0.00000 0.00084 0.00083 2.08244 A1 1.90840 -0.00097 0.00000 -0.00451 -0.00453 1.90387 A2 2.35083 -0.00021 0.00000 0.00182 0.00182 2.35265 A3 2.02361 0.00119 0.00000 0.00302 0.00296 2.02657 A4 2.06914 -0.00023 0.00000 -0.00306 -0.00308 2.06606 A5 1.85643 -0.00057 0.00000 -0.00864 -0.00863 1.84780 A6 1.86604 -0.00015 0.00000 0.00093 0.00097 1.86701 A7 2.10514 0.00010 0.00000 -0.00115 -0.00132 2.10382 A8 2.31850 0.00061 0.00000 -0.00263 -0.00266 2.31584 A9 1.42515 -0.00105 0.00000 -0.00425 -0.00426 1.42089 A10 2.55867 0.00036 0.00000 -0.00696 -0.00701 2.55166 A11 1.56992 -0.00019 0.00000 -0.00335 -0.00337 1.56655 A12 2.19445 -0.00015 0.00000 0.00790 0.00791 2.20237 A13 1.58621 0.00025 0.00000 0.00380 0.00379 1.59000 A14 1.56271 0.00071 0.00000 0.00476 0.00474 1.56746 A15 1.86987 0.00122 0.00000 0.00589 0.00587 1.87573 A16 1.72540 0.00025 0.00000 0.00540 0.00540 1.73080 A17 2.30931 0.00102 0.00000 0.00447 0.00444 2.31374 A18 2.09793 0.00052 0.00000 -0.01490 -0.01490 2.08303 A19 0.92698 -0.00044 0.00000 -0.00960 -0.00956 0.91742 A20 1.30979 -0.00035 0.00000 -0.01576 -0.01574 1.29405 A21 0.95235 0.00159 0.00000 0.00212 0.00212 0.95447 A22 0.85960 0.00084 0.00000 0.00031 0.00029 0.85989 A23 1.35462 0.00144 0.00000 -0.00082 -0.00084 1.35377 A24 0.84271 0.00063 0.00000 0.00005 0.00004 0.84274 A25 0.89333 0.00053 0.00000 -0.00261 -0.00263 0.89070 A26 0.99052 0.00055 0.00000 -0.00365 -0.00366 0.98686 A27 1.86278 -0.00011 0.00000 0.00262 0.00253 1.86531 A28 2.18747 -0.00016 0.00000 0.01161 0.01152 2.19899 A29 1.59133 0.00021 0.00000 0.00138 0.00139 1.59272 A30 1.87778 0.00117 0.00000 0.00252 0.00247 1.88025 A31 1.56701 0.00073 0.00000 0.00310 0.00310 1.57011 A32 2.32591 0.00091 0.00000 -0.00322 -0.00319 2.32272 A33 1.72496 0.00024 0.00000 0.00568 0.00564 1.73060 A34 2.10105 0.00008 0.00000 0.00021 -0.00004 2.10102 A35 2.32803 0.00059 0.00000 -0.00689 -0.00693 2.32110 A36 1.42894 -0.00107 0.00000 -0.00595 -0.00597 1.42297 A37 1.57125 -0.00021 0.00000 -0.00383 -0.00383 1.56742 A38 2.57115 0.00028 0.00000 -0.01293 -0.01287 2.55828 A39 2.11496 0.00048 0.00000 -0.02235 -0.02231 2.09265 A40 1.31707 -0.00027 0.00000 -0.01878 -0.01873 1.29834 A41 0.93522 -0.00041 0.00000 -0.01233 -0.01226 0.92297 A42 0.95857 0.00158 0.00000 -0.00071 -0.00075 0.95782 A43 0.86934 0.00079 0.00000 -0.00423 -0.00422 0.86512 A44 0.90071 0.00052 0.00000 -0.00640 -0.00638 0.89433 A45 0.85368 0.00048 0.00000 -0.00526 -0.00526 0.84842 A46 1.36386 0.00138 0.00000 -0.00534 -0.00538 1.35848 A47 1.00164 0.00050 0.00000 -0.00913 -0.00907 0.99258 A48 1.90903 -0.00103 0.00000 -0.00498 -0.00491 1.90412 A49 2.34651 -0.00015 0.00000 0.00433 0.00428 2.35079 A50 2.02704 0.00119 0.00000 0.00127 0.00109 2.02813 A51 2.06475 -0.00027 0.00000 -0.00101 -0.00099 2.06376 A52 1.87188 -0.00061 0.00000 -0.01625 -0.01625 1.85563 A53 1.87835 0.00225 0.00000 0.00593 0.00591 1.88426 A54 1.54362 -0.00013 0.00000 0.00208 0.00201 1.54562 A55 2.77691 -0.00012 0.00000 -0.00176 -0.00279 2.77412 A56 1.78319 -0.00001 0.00000 0.00559 0.00553 1.78872 A57 0.93217 -0.00036 0.00000 0.01048 0.01047 0.94264 A58 2.52944 -0.00015 0.00000 0.01843 0.01827 2.54771 A59 1.98001 0.00073 0.00000 0.00344 0.00335 1.98336 A60 1.89868 0.00005 0.00000 0.00940 0.00944 1.90812 A61 1.93871 0.00016 0.00000 -0.01310 -0.01373 1.92498 A62 1.90939 -0.00097 0.00000 0.00161 0.00151 1.91090 A63 1.92034 -0.00027 0.00000 -0.02031 -0.02011 1.90024 A64 1.80860 0.00022 0.00000 0.02113 0.02135 1.82995 A65 1.56202 -0.00033 0.00000 -0.00725 -0.00718 1.55483 A66 2.75255 -0.00010 0.00000 0.00762 0.00662 2.75917 A67 1.80089 -0.00023 0.00000 -0.00324 -0.00324 1.79765 A68 2.51878 -0.00007 0.00000 0.02430 0.02388 2.54266 A69 0.94203 -0.00031 0.00000 0.00747 0.00752 0.94956 A70 1.98173 0.00059 0.00000 0.00239 0.00244 1.98418 A71 1.93776 0.00032 0.00000 -0.01274 -0.01301 1.92475 A72 1.89721 0.00007 0.00000 0.01042 0.01042 1.90763 A73 1.91580 -0.00034 0.00000 -0.02101 -0.02077 1.89503 A74 1.91128 -0.00089 0.00000 0.00181 0.00163 1.91290 A75 1.81220 0.00019 0.00000 0.02137 0.02107 1.83327 A76 0.88228 0.00048 0.00000 -0.00446 -0.00454 0.87774 A77 2.21249 -0.00068 0.00000 -0.01416 -0.01414 2.19835 A78 1.38231 -0.00075 0.00000 -0.01052 -0.01050 1.37182 A79 1.48997 0.00064 0.00000 0.00401 0.00397 1.49395 A80 2.18018 -0.00012 0.00000 -0.01423 -0.01426 2.16591 A81 1.42116 0.00060 0.00000 0.00192 0.00191 1.42306 A82 2.08738 0.00023 0.00000 0.00431 0.00414 2.09152 A83 2.02669 0.00060 0.00000 0.00310 0.00306 2.02975 A84 2.09164 -0.00063 0.00000 0.00140 0.00137 2.09301 A85 1.58839 -0.00080 0.00000 -0.00953 -0.00949 1.57890 A86 2.07209 0.00044 0.00000 -0.00319 -0.00308 2.06900 A87 2.06113 -0.00073 0.00000 0.00164 0.00167 2.06280 A88 2.12044 -0.00012 0.00000 -0.01122 -0.01121 2.10923 A89 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-2.73268 -0.00073 0.00000 -0.00405 -0.00407 -2.73675 D205 0.02367 -0.00026 0.00000 -0.00099 -0.00099 0.02268 Item Value Threshold Converged? Maximum Force 0.018214 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.050546 0.001800 NO RMS Displacement 0.008024 0.001200 NO Predicted change in Energy=-1.532305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460798 1.136060 -0.259907 2 6 0 0.263860 0.702936 -1.032035 3 6 0 0.260159 -0.708623 -1.028964 4 6 0 1.460837 -1.142703 -0.260221 5 8 0 2.149925 -0.003994 0.199714 6 1 0 -0.161158 1.347378 -1.805040 7 1 0 -0.160869 -1.351780 -1.806500 8 8 0 1.954343 -2.222316 0.023316 9 8 0 1.952316 2.214580 0.031259 10 6 0 -2.405511 0.763443 -0.489768 11 6 0 -2.401168 -0.760010 -0.491062 12 6 0 -1.293381 -1.356375 0.308606 13 6 0 -0.826985 -0.698537 1.446798 14 6 0 -0.833256 0.702150 1.450737 15 6 0 -1.307996 1.363214 0.319598 16 1 0 -2.337972 1.136884 -1.548862 17 1 0 -3.379702 -1.153316 -0.097358 18 1 0 -1.144420 -2.443326 0.201960 19 1 0 -0.314381 -1.252304 2.248888 20 1 0 -0.324012 1.255392 2.255535 21 1 0 -1.157081 2.449494 0.212002 22 1 0 -2.343049 -1.130749 -1.551612 23 1 0 -3.391764 1.150719 -0.109680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488771 0.000000 3 C 2.331487 1.411567 0.000000 4 C 2.278763 2.331274 1.490309 0.000000 5 O 1.409209 2.360975 2.361645 1.408204 0.000000 6 H 2.250074 1.092466 2.237620 3.349304 3.344601 7 H 3.348298 2.236526 1.093379 2.250472 3.343829 8 O 3.406242 3.539576 2.503761 1.220453 2.233902 9 O 1.220481 2.503307 3.540138 3.405563 2.233718 10 C 3.891018 2.724565 3.092492 4.316797 4.670797 11 C 4.308514 3.087918 2.715629 3.887779 4.664888 12 C 3.757784 2.909138 2.149922 2.820451 3.700966 13 C 3.393013 3.049374 2.703956 2.888828 3.301454 14 C 2.894350 2.714373 3.055283 3.404956 3.311052 15 C 2.837894 2.175686 2.927496 3.779186 3.720329 16 H 4.011491 2.687927 3.229005 4.613899 4.949782 17 H 5.357060 4.194620 3.783415 4.843290 5.655614 18 H 4.451121 3.661279 2.548963 2.948321 4.099153 19 H 3.892247 3.862873 3.371943 3.075555 3.439505 20 H 3.086621 3.385103 3.871245 3.907118 3.454391 21 H 2.966664 2.572385 3.677263 4.469940 4.117772 22 H 4.612610 3.229293 2.688502 4.017136 4.952124 23 H 4.854909 3.796688 4.199855 5.369375 5.669163 6 7 8 9 10 6 H 0.000000 7 H 2.699159 0.000000 8 O 4.534418 2.929195 0.000000 9 O 2.931008 4.534516 4.436903 0.000000 10 C 2.666091 3.353561 5.309081 4.622545 0.000000 11 C 3.344438 2.664490 4.623137 5.298474 1.523460 12 C 3.613822 2.399225 3.373271 4.833549 2.523462 13 C 3.899172 3.384432 3.476203 4.267846 2.894723 14 C 3.386461 3.909006 4.284943 3.473006 2.498260 15 C 2.414451 3.634196 4.856610 3.381952 1.489744 16 H 2.201920 3.316565 5.672736 4.697317 1.125033 17 H 4.419125 3.649854 5.441448 6.307906 2.185634 18 H 4.400487 2.488525 3.111767 5.595980 3.514570 19 H 4.818315 4.059511 3.322830 4.698412 3.992029 20 H 4.064880 4.829502 4.718914 3.324020 3.480136 21 H 2.504991 4.417745 5.616259 3.123492 2.212200 22 H 3.311493 2.208106 4.705263 5.669820 2.172412 23 H 3.653729 4.424973 6.322651 5.450767 1.125675 11 12 13 14 15 11 C 0.000000 12 C 1.490742 0.000000 13 C 2.497425 1.394904 0.000000 14 C 2.892550 2.398688 1.400707 0.000000 15 C 2.521959 2.719650 2.398493 1.393506 0.000000 16 H 2.172819 3.279893 3.824373 3.383897 2.145511 17 H 1.125709 2.135128 3.017881 3.510519 3.286143 18 H 2.212068 1.102281 2.166719 3.398571 3.811868 19 H 3.479132 2.175768 1.101258 2.173975 3.398583 20 H 3.990015 3.398755 2.173678 1.101411 2.174328 21 H 3.513256 3.809534 3.397614 2.166227 1.101979 22 H 1.124985 2.147817 3.387583 3.827936 3.285210 23 H 2.185777 3.296012 3.524269 3.030196 2.138112 16 17 18 19 20 16 H 0.000000 17 H 2.904665 0.000000 18 H 4.160270 2.598115 0.000000 19 H 4.921996 3.861458 2.509464 0.000000 20 H 4.306219 4.547001 4.309379 2.507723 0.000000 21 H 2.493610 4.244524 4.892846 4.308405 2.509166 22 H 2.267640 1.786060 2.496915 4.309764 4.925905 23 H 1.783792 2.304100 4.250275 4.561541 3.875088 21 22 23 21 H 0.000000 22 H 4.163531 0.000000 23 H 2.604632 2.895525 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 1.456224 1.145236 -0.246404 2 6 0 0.270378 0.701800 -1.029713 3 6 0 0.275577 -0.709734 -1.021642 4 6 0 1.470687 -1.133468 -0.238583 5 8 0 2.147597 0.011208 0.224613 6 1 0 -0.150418 1.340812 -1.809505 7 1 0 -0.133032 -1.358278 -1.801327 8 8 0 1.967955 -2.208917 0.054057 9 8 0 1.937765 2.227876 0.046140 10 6 0 -2.404970 0.747210 -0.516186 11 6 0 -2.390972 -0.776180 -0.511995 12 6 0 -1.288050 -1.362676 0.301574 13 6 0 -0.838027 -0.697901 1.442324 14 6 0 -0.853203 0.702724 1.441196 15 6 0 -1.319992 1.356787 0.302701 16 1 0 -2.328472 1.117362 -1.575826 17 1 0 -3.371153 -1.174325 -0.127357 18 1 0 -1.131081 -2.449023 0.200405 19 1 0 -0.330536 -1.245581 2.251811 20 1 0 -0.356107 1.262011 2.249403 21 1 0 -1.174812 2.443622 0.192845 22 1 0 -2.319169 -1.150252 -1.570534 23 1 0 -3.397663 1.129529 -0.148032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556240 0.8587161 0.6515845 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.5844021684 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=899243. SCF Done: E(RAM1) = -0.511187635482E-01 A.U. after 14 cycles Convg = 0.5180D-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 -0.000204214 -0.000165867 -0.000542082 2 6 0.000295017 -0.002611387 0.001097393 3 6 0.000910265 0.002920828 0.000275136 4 6 -0.000100565 0.000149782 -0.000750759 5 8 -0.000133140 0.000042303 -0.000134990 6 1 -0.000197677 0.000023692 0.000217422 7 1 -0.000002736 0.000116302 0.000206139 8 8 -0.000176105 -0.000425305 0.000407406 9 8 -0.000080988 0.000432128 0.000237405 10 6 -0.000264392 0.000151677 -0.003779175 11 6 -0.000504077 -0.000332837 -0.003340658 12 6 -0.000687937 0.001668873 0.002147031 13 6 -0.000254703 0.003272993 -0.001170905 14 6 0.000006854 -0.003292113 -0.000931589 15 6 0.000089944 -0.001931700 0.001389556 16 1 0.000348298 -0.000230110 -0.000011340 17 1 0.000849417 0.001711438 0.002442944 18 1 -0.000124025 -0.000078924 0.000055028 19 1 -0.000488285 0.000170002 -0.000436155 20 1 -0.000478638 -0.000205540 -0.000453235 21 1 -0.000170457 0.000093497 0.000043549 22 1 0.000343345 0.000174587 0.000192505 23 1 0.001024799 -0.001654319 0.002839374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779175 RMS 0.001236125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003772125 RMS 0.000346233 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 --- -0.02454 -0.00445 0.00748 0.00895 0.00904 Eigenvalues --- 0.01393 0.01498 0.01807 0.01944 0.02294 Eigenvalues --- 0.02378 0.02445 0.03087 0.03213 0.03406 Eigenvalues --- 0.03583 0.03684 0.03947 0.04116 0.04293 Eigenvalues --- 0.04438 0.04840 0.04858 0.05278 0.05763 Eigenvalues --- 0.06400 0.06695 0.07100 0.07331 0.07868 Eigenvalues --- 0.08029 0.08510 0.09263 0.09874 0.11142 Eigenvalues --- 0.12142 0.12604 0.12680 0.14569 0.15303 Eigenvalues --- 0.15859 0.17161 0.17433 0.22296 0.22377 Eigenvalues --- 0.24963 0.25242 0.25588 0.26301 0.27124 Eigenvalues --- 0.27350 0.30872 0.30919 0.31097 0.31202 Eigenvalues --- 0.33590 0.33597 0.36585 0.38281 0.40694 Eigenvalues --- 0.48948 0.95316 0.97213 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R21 1 0.31932 0.29073 0.23026 0.20426 0.18770 R4 R25 R14 D25 D31 1 0.17001 0.13134 0.12862 -0.12665 0.12583 RFO step: Lambda0=3.087017376D-05 Lambda=-5.15267537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01545790 RMS(Int)= 0.00499028 Iteration 2 RMS(Cart)= 0.00158200 RMS(Int)= 0.00085791 Iteration 3 RMS(Cart)= 0.00002526 RMS(Int)= 0.00085737 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00085737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81337 -0.00013 0.00000 -0.00173 -0.00178 2.81159 R2 2.66302 -0.00057 0.00000 -0.00198 -0.00193 2.66109 R3 2.30637 0.00041 0.00000 0.00178 0.00178 2.30816 R4 5.36284 -0.00015 0.00000 -0.04345 -0.04332 5.31952 R5 2.66748 -0.00193 0.00000 -0.01003 -0.01094 2.65654 R6 2.06446 -0.00015 0.00000 0.00018 0.00064 2.06510 R7 5.14868 -0.00024 0.00000 -0.00952 -0.00939 5.13929 R8 5.12942 -0.00034 0.00000 -0.03002 -0.03070 5.09872 R9 4.11145 -0.00003 0.00000 -0.07489 -0.07466 4.03679 R10 5.07945 -0.00028 0.00000 0.07707 0.07727 5.15672 R11 4.86110 -0.00009 0.00000 -0.05806 -0.05683 4.80427 R12 2.81628 -0.00017 0.00000 -0.00677 -0.00684 2.80944 R13 2.06619 -0.00027 0.00000 -0.00271 -0.00255 2.06364 R14 5.13180 -0.00012 0.00000 0.02073 0.02052 5.15231 R15 4.06276 0.00022 0.00000 0.00889 0.00864 4.07140 R16 5.10974 -0.00030 0.00000 0.00294 0.00232 5.11205 R17 4.81684 0.00008 0.00000 0.01708 0.01712 4.83396 R18 5.08053 -0.00020 0.00000 0.08272 0.08259 5.16312 R19 2.66112 -0.00051 0.00000 0.00142 0.00131 2.66243 R20 2.30632 0.00040 0.00000 0.00182 0.00182 2.30814 R21 5.32988 0.00000 0.00000 0.01561 0.01539 5.34527 R22 5.03818 -0.00006 0.00000 0.00849 0.00818 5.04636 R23 4.56265 0.00010 0.00000 -0.04397 -0.04398 4.51867 R24 5.03516 0.00000 0.00000 0.01868 0.01854 5.05369 R25 4.53388 0.00026 0.00000 0.00713 0.00706 4.54093 R26 2.87892 -0.00307 0.00000 -0.02737 -0.02643 2.85249 R27 2.81521 -0.00063 0.00000 -0.00553 -0.00486 2.81035 R28 2.12600 0.00011 0.00000 -0.00882 -0.00875 2.11726 R29 2.12722 -0.00051 0.00000 -0.00363 -0.00363 2.12359 R30 2.81709 -0.00064 0.00000 -0.00840 -0.00848 2.80862 R31 2.12728 -0.00048 0.00000 -0.00346 -0.00346 2.12382 R32 2.12591 0.00000 0.00000 -0.00907 -0.00886 2.11706 R33 2.63599 -0.00113 0.00000 -0.00673 -0.00674 2.62925 R34 2.08301 0.00008 0.00000 0.00085 0.00084 2.08385 R35 2.64695 -0.00377 0.00000 -0.05171 -0.05171 2.59525 R36 2.08108 -0.00063 0.00000 -0.00752 -0.00752 2.07356 R37 2.63335 -0.00103 0.00000 -0.00268 -0.00229 2.63105 R38 2.08136 -0.00066 0.00000 -0.00811 -0.00811 2.07325 R39 2.08244 0.00015 0.00000 0.00188 0.00169 2.08413 A1 1.90387 -0.00004 0.00000 -0.00138 -0.00158 1.90229 A2 2.35265 0.00002 0.00000 -0.00278 -0.00258 2.35008 A3 2.02657 0.00002 0.00000 0.00433 0.00425 2.03081 A4 2.06606 -0.00015 0.00000 0.00294 0.00292 2.06898 A5 1.84780 0.00003 0.00000 -0.00179 -0.00166 1.84614 A6 1.86701 0.00015 0.00000 0.00070 0.00089 1.86791 A7 2.10382 -0.00014 0.00000 -0.00484 -0.00536 2.09846 A8 2.31584 -0.00012 0.00000 0.00941 0.00939 2.32523 A9 1.42089 0.00018 0.00000 0.01050 0.01054 1.43144 A10 2.55166 -0.00011 0.00000 0.00244 0.00176 2.55342 A11 1.56655 -0.00006 0.00000 0.00507 0.00495 1.57150 A12 2.20237 0.00007 0.00000 -0.00685 -0.00686 2.19551 A13 1.59000 -0.00012 0.00000 0.00092 0.00135 1.59135 A14 1.56746 -0.00019 0.00000 -0.00207 -0.00179 1.56566 A15 1.87573 -0.00029 0.00000 -0.00088 -0.00054 1.87519 A16 1.73080 -0.00009 0.00000 0.00147 0.00203 1.73283 A17 2.31374 -0.00024 0.00000 0.00481 0.00500 2.31874 A18 2.08303 -0.00009 0.00000 0.01408 0.01398 2.09701 A19 0.91742 0.00006 0.00000 0.01012 0.01015 0.92757 A20 1.29405 0.00005 0.00000 0.00948 0.00938 1.30343 A21 0.95447 -0.00026 0.00000 0.00076 0.00090 0.95538 A22 0.85989 -0.00011 0.00000 0.00283 0.00263 0.86252 A23 1.35377 -0.00020 0.00000 -0.00331 -0.00355 1.35022 A24 0.84274 -0.00010 0.00000 0.00614 0.00608 0.84883 A25 0.89070 -0.00002 0.00000 -0.00511 -0.00558 0.88512 A26 0.98686 -0.00004 0.00000 -0.00245 -0.00298 0.98388 A27 1.86531 0.00015 0.00000 0.00339 0.00345 1.86876 A28 2.19899 0.00008 0.00000 -0.00098 -0.00102 2.19797 A29 1.59272 -0.00010 0.00000 -0.00432 -0.00440 1.58832 A30 1.88025 -0.00029 0.00000 -0.00850 -0.00861 1.87164 A31 1.57011 -0.00017 0.00000 -0.00603 -0.00620 1.56392 A32 2.32272 -0.00027 0.00000 -0.01031 -0.01044 2.31228 A33 1.73060 -0.00006 0.00000 0.00119 0.00099 1.73159 A34 2.10102 -0.00013 0.00000 -0.00109 -0.00110 2.09991 A35 2.32110 -0.00016 0.00000 0.00119 0.00123 2.32233 A36 1.42297 0.00017 0.00000 0.00735 0.00734 1.43031 A37 1.56742 -0.00007 0.00000 0.00484 0.00485 1.57227 A38 2.55828 -0.00018 0.00000 -0.00827 -0.00822 2.55006 A39 2.09265 -0.00012 0.00000 -0.00152 -0.00139 2.09126 A40 1.29834 0.00007 0.00000 0.00225 0.00233 1.30067 A41 0.92297 0.00007 0.00000 0.00295 0.00311 0.92608 A42 0.95782 -0.00028 0.00000 -0.00508 -0.00499 0.95282 A43 0.86512 -0.00015 0.00000 -0.00605 -0.00604 0.85907 A44 0.89433 -0.00007 0.00000 -0.01236 -0.01237 0.88196 A45 0.84842 -0.00016 0.00000 -0.00340 -0.00335 0.84507 A46 1.35848 -0.00026 0.00000 -0.01215 -0.01212 1.34637 A47 0.99258 -0.00010 0.00000 -0.01297 -0.01293 0.97964 A48 1.90412 -0.00004 0.00000 -0.00165 -0.00176 1.90236 A49 2.35079 0.00001 0.00000 0.00063 0.00055 2.35133 A50 2.02813 0.00002 0.00000 0.00135 0.00135 2.02949 A51 2.06376 -0.00013 0.00000 0.00684 0.00674 2.07050 A52 1.85563 -0.00003 0.00000 -0.01534 -0.01520 1.84043 A53 1.88426 -0.00022 0.00000 -0.00072 -0.00082 1.88344 A54 1.54562 0.00016 0.00000 0.00973 0.00928 1.55491 A55 2.77412 0.00001 0.00000 -0.02221 -0.02797 2.74615 A56 1.78872 0.00017 0.00000 0.00742 0.00708 1.79580 A57 0.94264 -0.00001 0.00000 0.03915 0.03942 0.98205 A58 2.54771 0.00013 0.00000 0.04450 0.04591 2.59361 A59 1.98336 -0.00008 0.00000 -0.00612 -0.00645 1.97691 A60 1.90812 0.00007 0.00000 0.01485 0.01503 1.92315 A61 1.92498 -0.00026 0.00000 -0.02946 -0.03587 1.88911 A62 1.91090 0.00015 0.00000 0.01544 0.01562 1.92652 A63 1.90024 -0.00008 0.00000 -0.03420 -0.03338 1.86685 A64 1.82995 0.00023 0.00000 0.04365 0.04749 1.87744 A65 1.55483 0.00006 0.00000 -0.00633 -0.00623 1.54860 A66 2.75917 0.00011 0.00000 -0.00058 -0.00638 2.75280 A67 1.79765 0.00006 0.00000 -0.00810 -0.00803 1.78961 A68 2.54266 0.00023 0.00000 0.05444 0.05353 2.59619 A69 0.94956 0.00000 0.00000 0.03059 0.03086 0.98041 A70 1.98418 -0.00012 0.00000 -0.00704 -0.00695 1.97723 A71 1.92475 -0.00025 0.00000 -0.03012 -0.03267 1.89208 A72 1.90763 0.00007 0.00000 0.01610 0.01618 1.92380 A73 1.89503 -0.00003 0.00000 -0.02971 -0.02957 1.86545 A74 1.91290 0.00015 0.00000 0.01351 0.01349 1.92639 A75 1.83327 0.00020 0.00000 0.04103 0.04159 1.87486 A76 0.87774 -0.00014 0.00000 -0.00469 -0.00463 0.87311 A77 2.19835 0.00002 0.00000 0.00468 0.00473 2.20309 A78 1.37182 0.00018 0.00000 0.00290 0.00273 1.37454 A79 1.49395 -0.00010 0.00000 0.00421 0.00432 1.49827 A80 2.16591 0.00000 0.00000 -0.00166 -0.00180 2.16411 A81 1.42306 -0.00005 0.00000 0.00652 0.00667 1.42974 A82 2.09152 0.00003 0.00000 0.00071 0.00076 2.09228 A83 2.02975 -0.00016 0.00000 -0.00345 -0.00354 2.02621 A84 2.09301 0.00010 0.00000 -0.00226 -0.00231 2.09070 A85 1.57890 0.00016 0.00000 -0.00626 -0.00635 1.57255 A86 2.06900 -0.00009 0.00000 0.01343 0.01344 2.08245 A87 2.06280 0.00017 0.00000 -0.00109 -0.00110 2.06170 A88 2.10923 -0.00011 0.00000 -0.00636 -0.00642 2.10280 A89 2.09772 -0.00002 0.00000 0.00982 0.00979 2.10751 A90 1.56670 0.00020 0.00000 0.01440 0.01434 1.58104 A91 2.07296 -0.00008 0.00000 0.00740 0.00717 2.08014 A92 2.06420 0.00013 0.00000 -0.00359 -0.00338 2.06082 A93 2.09703 0.00000 0.00000 0.01139 0.01106 2.10809 A94 2.10872 -0.00010 0.00000 -0.00578 -0.00571 2.10301 A95 0.87155 -0.00008 0.00000 0.00662 0.00660 0.87815 A96 2.18414 0.00008 0.00000 0.02902 0.02910 2.21324 A97 1.36474 0.00022 0.00000 0.01581 0.01555 1.38029 A98 1.49608 -0.00009 0.00000 0.00055 0.00088 1.49695 A99 2.15239 0.00010 0.00000 0.02236 0.02207 2.17446 A100 1.42579 -0.00007 0.00000 0.00286 0.00338 1.42917 A101 2.09555 -0.00002 0.00000 -0.00549 -0.00586 2.08968 A102 2.03165 -0.00015 0.00000 -0.00721 -0.00775 2.02390 A103 2.09466 0.00012 0.00000 -0.00491 -0.00532 2.08934 D1 -0.00611 0.00010 0.00000 0.00123 0.00104 -0.00507 D2 -2.68937 -0.00009 0.00000 0.02416 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D148 -0.83382 -0.00019 0.00000 0.01799 0.01805 -0.81577 D149 -1.16548 -0.00013 0.00000 0.01966 0.01962 -1.14586 D150 -0.00810 0.00001 0.00000 0.01330 0.01334 0.00524 D151 2.12479 -0.00030 0.00000 -0.05308 -0.05214 2.07265 D152 -2.15141 -0.00016 0.00000 -0.01134 -0.01157 -2.16298 D153 1.30670 0.00000 0.00000 0.04478 0.04517 1.35187 D154 0.97504 0.00006 0.00000 0.04645 0.04674 1.02178 D155 2.13241 0.00020 0.00000 0.04009 0.04046 2.17288 D156 -2.01788 -0.00011 0.00000 -0.02630 -0.02501 -2.04289 D157 -0.01090 0.00003 0.00000 0.01545 0.01556 0.00466 D158 -2.97310 0.00016 0.00000 0.08933 0.09035 -2.88275 D159 2.97843 0.00022 0.00000 0.09101 0.09192 3.07034 D160 -2.14738 0.00037 0.00000 0.08464 0.08564 -2.06175 D161 -0.01449 0.00005 0.00000 0.01826 0.02016 0.00567 D162 1.99249 0.00020 0.00000 0.06000 0.06073 2.05323 D163 1.13858 0.00047 0.00000 0.00477 0.00502 1.14360 D164 -0.55087 0.00013 0.00000 -0.03234 -0.03196 -0.58284 D165 2.95955 0.00026 0.00000 0.01948 0.01980 2.97936 D166 -1.00040 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-1.76309 -0.00005 0.00000 -0.02409 -0.02410 -1.78718 D185 -0.58632 0.00008 0.00000 -0.01643 -0.01641 -0.60272 D186 2.73037 -0.00012 0.00000 -0.03273 -0.03267 2.69770 D187 2.95980 0.00018 0.00000 -0.00163 -0.00160 2.95820 D188 -0.00670 -0.00003 0.00000 -0.01793 -0.01787 -0.02457 D189 -0.00234 0.00001 0.00000 0.00421 0.00423 0.00189 D190 0.80831 0.00016 0.00000 -0.00674 -0.00655 0.80176 D191 -2.16061 -0.00002 0.00000 -0.01916 -0.01932 -2.17993 D192 -0.80777 -0.00018 0.00000 0.00564 0.00559 -0.80218 D193 0.00288 -0.00003 0.00000 -0.00531 -0.00519 -0.00232 D194 -2.96605 -0.00022 0.00000 -0.01773 -0.01796 -2.98401 D195 2.15992 0.00001 0.00000 0.02016 0.02022 2.18014 D196 2.97057 0.00016 0.00000 0.00921 0.00943 2.98000 D197 0.00164 -0.00002 0.00000 -0.00321 -0.00333 -0.00169 D198 -1.58462 -0.00026 0.00000 -0.01172 -0.01195 -1.59658 D199 -1.19317 -0.00018 0.00000 -0.00809 -0.00824 -1.20140 D200 0.57872 -0.00005 0.00000 0.03010 0.02973 0.60845 D201 -2.94504 -0.00024 0.00000 -0.02408 -0.02449 -2.96954 D202 1.38310 -0.00006 0.00000 0.00255 0.00250 1.38560 D203 1.77456 0.00002 0.00000 0.00619 0.00622 1.78077 D204 -2.73675 0.00015 0.00000 0.04438 0.04418 -2.69256 D205 0.02268 -0.00005 0.00000 -0.00981 -0.01004 0.01264 Item Value Threshold Converged? Maximum Force 0.003772 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.137047 0.001800 NO RMS Displacement 0.016326 0.001200 NO Predicted change in Energy=-2.710949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467319 1.141969 -0.258911 2 6 0 0.270293 0.705496 -1.027191 3 6 0 0.273454 -0.700277 -1.030474 4 6 0 1.468431 -1.135845 -0.260695 5 8 0 2.163528 0.003485 0.190695 6 1 0 -0.144790 1.345532 -1.809672 7 1 0 -0.142522 -1.340259 -1.811445 8 8 0 1.945160 -2.217427 0.047153 9 8 0 1.944918 2.224492 0.044273 10 6 0 -2.398122 0.754175 -0.504324 11 6 0 -2.401282 -0.755297 -0.504655 12 6 0 -1.296905 -1.345349 0.296062 13 6 0 -0.839737 -0.689930 1.435029 14 6 0 -0.835380 0.683408 1.433883 15 6 0 -1.286273 1.339167 0.291448 16 1 0 -2.371235 1.141015 -1.555483 17 1 0 -3.363485 -1.108285 -0.043494 18 1 0 -1.152937 -2.434003 0.195521 19 1 0 -0.357307 -1.251843 2.244682 20 1 0 -0.350995 1.244074 2.243014 21 1 0 -1.144422 2.428588 0.194647 22 1 0 -2.371124 -1.142442 -1.555501 23 1 0 -3.357052 1.107772 -0.037158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487829 0.000000 3 C 2.326906 1.405780 0.000000 4 C 2.277815 2.326712 1.486691 0.000000 5 O 1.408189 2.358051 2.357735 1.408896 0.000000 6 H 2.246151 1.092803 2.228770 3.340516 3.336299 7 H 3.341169 2.229481 1.092030 2.245391 3.336478 8 O 3.406985 3.535940 2.501524 1.221417 2.236233 9 O 1.221424 2.501950 3.535978 3.407625 2.236537 10 C 3.892589 2.719596 3.087003 4.310658 4.674959 11 C 4.315794 3.089380 2.726486 3.896025 4.679396 12 C 3.759745 2.900529 2.154494 2.828596 3.715515 13 C 3.398204 3.040050 2.705182 2.898614 3.323972 14 C 2.894521 2.698126 3.035976 3.389517 3.316815 15 C 2.814969 2.136175 2.887829 3.744188 3.700719 16 H 4.051617 2.728817 3.265023 4.647968 4.990711 17 H 5.333546 4.178732 3.790505 4.836874 5.642583 18 H 4.456437 3.657467 2.558020 2.960561 4.115862 19 H 3.915045 3.863963 3.380641 3.102208 3.485588 20 H 3.094563 3.371988 3.858259 3.904215 3.474753 21 H 2.946573 2.542312 3.647066 4.442918 4.101667 22 H 4.651164 3.266660 2.732208 4.052006 4.992536 23 H 4.829586 3.781484 4.175679 5.326263 5.634551 6 7 8 9 10 6 H 0.000000 7 H 2.685793 0.000000 8 O 4.528837 2.929544 0.000000 9 O 2.928577 4.528636 4.441919 0.000000 10 C 2.670420 3.344092 5.291374 4.617877 0.000000 11 C 3.347881 2.674299 4.618860 5.298105 1.509475 12 C 3.605874 2.402959 3.366520 4.828724 2.502258 13 C 3.892833 3.383583 3.466280 4.264078 2.876647 14 C 3.381711 3.886828 4.250796 3.469296 2.490746 15 C 2.391178 3.593000 4.811569 3.359389 1.487171 16 H 2.250222 3.345056 5.699021 4.728882 1.120403 17 H 4.415948 3.681584 5.424032 6.268512 2.147800 18 H 4.395686 2.499025 3.109200 5.596531 3.493530 19 H 4.819680 4.062773 3.326085 4.714546 3.968132 20 H 4.059197 4.812575 4.698524 3.326695 3.461011 21 H 2.487885 4.385478 5.581462 3.099724 2.205444 22 H 3.348311 2.251956 4.728044 5.702959 2.168607 23 H 3.676542 4.412952 6.259193 5.418910 1.123753 11 12 13 14 15 11 C 0.000000 12 C 1.486256 0.000000 13 C 2.490998 1.391339 0.000000 14 C 2.877472 2.371391 1.373345 0.000000 15 C 2.502759 2.684541 2.371583 1.392293 0.000000 16 H 2.168211 3.280916 3.826358 3.391837 2.151177 17 H 1.123879 2.107665 2.954718 3.432800 3.227540 18 H 2.206052 1.102726 2.162468 3.369367 3.776744 19 H 3.461683 2.165343 1.097280 2.152010 3.375120 20 H 3.968733 3.374979 2.152227 1.097119 2.166194 21 H 3.493686 3.778377 3.369946 2.162606 1.102874 22 H 1.120298 2.150210 3.390160 3.824742 3.278186 23 H 2.145477 3.220721 3.425776 2.950063 2.109420 16 17 18 19 20 16 H 0.000000 17 H 2.886177 0.000000 18 H 4.163054 2.588663 0.000000 19 H 4.921680 3.780670 2.495915 0.000000 20 H 4.303553 4.453853 4.285277 2.495926 0.000000 21 H 2.495169 4.182155 4.862599 4.285763 2.495677 22 H 2.283457 1.808897 2.493629 4.302188 4.919867 23 H 1.810594 2.216075 4.178089 4.446690 3.775466 21 22 23 21 H 0.000000 22 H 4.161739 0.000000 23 H 2.587281 2.888058 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 1.472384 1.134959 -0.240431 2 6 0 0.279377 0.705518 -1.018858 3 6 0 0.276025 -0.700246 -1.024804 4 6 0 1.462915 -1.142828 -0.246560 5 8 0 2.159757 -0.007602 0.212416 6 1 0 -0.126600 1.348950 -1.803330 7 1 0 -0.136812 -1.336815 -1.810218 8 8 0 1.932188 -2.227197 0.062930 9 8 0 1.952631 2.214671 0.068538 10 6 0 -2.392785 0.765668 -0.516732 11 6 0 -2.402963 -0.743769 -0.519973 12 6 0 -1.307630 -1.340469 0.288206 13 6 0 -0.856327 -0.689327 1.431956 14 6 0 -0.845574 0.683976 1.433468 15 6 0 -1.284475 1.343972 0.288806 16 1 0 -2.355890 1.154349 -1.566908 17 1 0 -3.370370 -1.093127 -0.067008 18 1 0 -1.167947 -2.429593 0.186711 19 1 0 -0.382855 -1.255002 2.244272 20 1 0 -0.364921 1.240857 2.247424 21 1 0 -1.136807 2.432899 0.195197 22 1 0 -2.366401 -1.129080 -1.571289 23 1 0 -3.353679 1.122859 -0.056386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649840 0.8606807 0.6535619 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.3490712593 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=899243. SCF Done: E(RAM1) = -0.505512768603E-01 A.U. after 14 cycles Convg = 0.9206D-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 0.001743389 0.002566428 0.001256451 2 6 -0.004932727 0.010023669 0.001956383 3 6 -0.005050271 -0.010086144 0.002350947 4 6 0.001593587 -0.002576473 0.001607499 5 8 0.000881422 0.000008617 0.000566459 6 1 0.000123482 0.000428460 -0.001003525 7 1 -0.000165241 -0.000563573 -0.000999933 8 8 -0.000082332 0.001553443 -0.000620183 9 8 -0.000216764 -0.001655909 -0.000455386 10 6 -0.001536065 0.006612190 -0.000270336 11 6 -0.001562221 -0.006956688 -0.000440517 12 6 0.004082879 -0.009089684 -0.009358265 13 6 0.002077691 -0.017925855 0.006753348 14 6 0.001996253 0.017909298 0.006520083 15 6 0.003177420 0.009293582 -0.008890510 16 1 -0.000541467 0.001272847 -0.000714079 17 1 -0.002396788 -0.002388496 -0.000865529 18 1 0.000310025 -0.000305690 -0.000137698 19 1 0.001403711 -0.002036474 0.002336224 20 1 0.001451118 0.002063426 0.002366707 21 1 0.000399900 0.000366170 -0.000130551 22 1 -0.000445899 -0.001228794 -0.000906334 23 1 -0.002311103 0.002715649 -0.000921254 ------------------------------------------------------------------- Cartesian Forces: Max 0.017925855 RMS 0.004734470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020761120 RMS 0.001827243 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 --- -0.03249 0.00329 0.00571 0.00820 0.00917 Eigenvalues --- 0.01374 0.01377 0.01791 0.01808 0.02302 Eigenvalues --- 0.02352 0.02408 0.02770 0.03073 0.03414 Eigenvalues --- 0.03601 0.03700 0.03905 0.04116 0.04294 Eigenvalues --- 0.04441 0.04843 0.04876 0.05243 0.05792 Eigenvalues --- 0.06393 0.06661 0.07028 0.07309 0.07882 Eigenvalues --- 0.08022 0.08444 0.08682 0.08890 0.10359 Eigenvalues --- 0.12096 0.12596 0.12715 0.14810 0.15304 Eigenvalues --- 0.15995 0.17422 0.17531 0.22405 0.22445 Eigenvalues --- 0.24952 0.25356 0.25517 0.26308 0.27059 Eigenvalues --- 0.27297 0.30903 0.30918 0.31031 0.31667 Eigenvalues --- 0.33590 0.33605 0.36524 0.40671 0.43275 Eigenvalues --- 0.52663 0.95316 0.97897 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.30131 0.28399 0.20867 0.19626 0.17117 R21 D31 D25 R7 D96 1 0.15741 0.13989 -0.13739 0.12984 0.12636 RFO step: Lambda0=6.769456322D-04 Lambda=-2.54043935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00720847 RMS(Int)= 0.00013861 Iteration 2 RMS(Cart)= 0.00006907 RMS(Int)= 0.00007659 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81159 0.00119 0.00000 0.00347 0.00348 2.81507 R2 2.66109 0.00354 0.00000 0.00059 0.00058 2.66167 R3 2.30816 -0.00167 0.00000 -0.00254 -0.00254 2.30562 R4 5.31952 -0.00006 0.00000 0.02121 0.02119 5.34071 R5 2.65654 0.01083 0.00000 0.00365 0.00354 2.66008 R6 2.06510 0.00148 0.00000 0.00068 0.00080 2.06590 R7 5.13929 0.00049 0.00000 0.01160 0.01156 5.15085 R8 5.09872 0.00191 0.00000 0.01173 0.01164 5.11036 R9 4.03679 -0.00083 0.00000 0.03927 0.03927 4.07605 R10 5.15672 0.00085 0.00000 -0.01198 -0.01195 5.14476 R11 4.80427 0.00042 0.00000 0.02989 0.02997 4.83425 R12 2.80944 0.00126 0.00000 0.00439 0.00440 2.81384 R13 2.06364 0.00165 0.00000 0.00175 0.00186 2.06550 R14 5.15231 0.00046 0.00000 0.00772 0.00767 5.15998 R15 4.07140 -0.00099 0.00000 0.02806 0.02805 4.09945 R16 5.11205 0.00191 0.00000 0.00736 0.00725 5.11930 R17 4.83396 0.00029 0.00000 0.02028 0.02032 4.85427 R18 5.16312 0.00083 0.00000 -0.01097 -0.01096 5.15216 R19 2.66243 0.00351 0.00000 0.00019 0.00017 2.66260 R20 2.30814 -0.00156 0.00000 -0.00251 -0.00251 2.30564 R21 5.34527 -0.00017 0.00000 0.01288 0.01285 5.35812 R22 5.04636 -0.00039 0.00000 -0.01482 -0.01482 5.03154 R23 4.51867 -0.00096 0.00000 0.00540 0.00538 4.52405 R24 5.05369 -0.00042 0.00000 -0.01591 -0.01592 5.03777 R25 4.54093 -0.00107 0.00000 -0.00147 -0.00150 4.53943 R26 2.85249 0.01603 0.00000 0.02770 0.02777 2.88027 R27 2.81035 0.00419 0.00000 0.00717 0.00725 2.81760 R28 2.11726 -0.00041 0.00000 0.00281 0.00282 2.12008 R29 2.12359 0.00244 0.00000 0.00472 0.00472 2.12831 R30 2.80862 0.00433 0.00000 0.00841 0.00846 2.81708 R31 2.12382 0.00245 0.00000 0.00476 0.00476 2.12859 R32 2.11706 -0.00030 0.00000 0.00305 0.00307 2.12013 R33 2.62925 0.00597 0.00000 0.00310 0.00314 2.63239 R34 2.08385 -0.00045 0.00000 -0.00060 -0.00060 2.08325 R35 2.59525 0.02076 0.00000 0.04600 0.04605 2.64130 R36 2.07356 0.00338 0.00000 0.00646 0.00646 2.08001 R37 2.63105 0.00592 0.00000 0.00194 0.00202 2.63307 R38 2.07325 0.00344 0.00000 0.00670 0.00670 2.07995 R39 2.08413 -0.00044 0.00000 -0.00084 -0.00085 2.08328 A1 1.90229 -0.00005 0.00000 0.00057 0.00057 1.90286 A2 2.35008 -0.00020 0.00000 0.00085 0.00082 2.35089 A3 2.03081 0.00025 0.00000 -0.00143 -0.00144 2.02937 A4 2.06898 0.00055 0.00000 0.00109 0.00108 2.07007 A5 1.84614 -0.00028 0.00000 -0.00032 -0.00030 1.84583 A6 1.86791 -0.00067 0.00000 -0.00067 -0.00067 1.86723 A7 2.09846 0.00058 0.00000 0.00467 0.00449 2.10295 A8 2.32523 0.00081 0.00000 -0.00629 -0.00629 2.31894 A9 1.43144 -0.00116 0.00000 -0.00774 -0.00772 1.42371 A10 2.55342 0.00067 0.00000 -0.00446 -0.00452 2.54890 A11 1.57150 0.00014 0.00000 -0.00378 -0.00377 1.56772 A12 2.19551 -0.00035 0.00000 0.00672 0.00665 2.20216 A13 1.59135 0.00050 0.00000 0.00183 0.00186 1.59321 A14 1.56566 0.00097 0.00000 0.00369 0.00371 1.56937 A15 1.87519 0.00151 0.00000 0.00359 0.00360 1.87879 A16 1.73283 0.00043 0.00000 0.00192 0.00197 1.73479 A17 2.31874 0.00131 0.00000 0.00066 0.00067 2.31942 A18 2.09701 0.00065 0.00000 -0.01634 -0.01632 2.08069 A19 0.92757 -0.00045 0.00000 -0.01187 -0.01181 0.91576 A20 1.30343 -0.00027 0.00000 -0.01449 -0.01446 1.28896 A21 0.95538 0.00176 0.00000 0.00054 0.00053 0.95590 A22 0.86252 0.00085 0.00000 -0.00129 -0.00131 0.86121 A23 1.35022 0.00151 0.00000 0.00074 0.00070 1.35092 A24 0.84883 0.00068 0.00000 -0.00241 -0.00242 0.84641 A25 0.88512 0.00045 0.00000 0.00062 0.00057 0.88569 A26 0.98388 0.00051 0.00000 -0.00093 -0.00099 0.98289 A27 1.86876 -0.00066 0.00000 -0.00094 -0.00093 1.86783 A28 2.19797 -0.00035 0.00000 0.00586 0.00582 2.20379 A29 1.58832 0.00050 0.00000 0.00278 0.00277 1.59109 A30 1.87164 0.00154 0.00000 0.00510 0.00509 1.87673 A31 1.56392 0.00098 0.00000 0.00464 0.00463 1.56854 A32 2.31228 0.00135 0.00000 0.00319 0.00317 2.31546 A33 1.73159 0.00041 0.00000 0.00215 0.00216 1.73376 A34 2.09991 0.00058 0.00000 0.00388 0.00373 2.10365 A35 2.32233 0.00083 0.00000 -0.00539 -0.00539 2.31694 A36 1.43031 -0.00115 0.00000 -0.00757 -0.00756 1.42275 A37 1.57227 0.00013 0.00000 -0.00396 -0.00395 1.56832 A38 2.55006 0.00071 0.00000 -0.00336 -0.00339 2.54667 A39 2.09126 0.00063 0.00000 -0.01433 -0.01431 2.07696 A40 1.30067 -0.00030 0.00000 -0.01383 -0.01380 1.28688 A41 0.92608 -0.00048 0.00000 -0.01082 -0.01076 0.91532 A42 0.95282 0.00177 0.00000 0.00139 0.00138 0.95421 A43 0.85907 0.00088 0.00000 -0.00003 -0.00004 0.85904 A44 0.88196 0.00050 0.00000 0.00149 0.00146 0.88343 A45 0.84507 0.00070 0.00000 -0.00097 -0.00097 0.84410 A46 1.34637 0.00154 0.00000 0.00187 0.00185 1.34821 A47 0.97964 0.00057 0.00000 0.00035 0.00032 0.97996 A48 1.90236 -0.00007 0.00000 0.00043 0.00043 1.90279 A49 2.35133 -0.00020 0.00000 0.00058 0.00053 2.35187 A50 2.02949 0.00027 0.00000 -0.00098 -0.00099 2.02849 A51 2.07050 0.00054 0.00000 0.00089 0.00087 2.07137 A52 1.84043 -0.00024 0.00000 0.00179 0.00181 1.84224 A53 1.88344 0.00145 0.00000 0.00062 0.00060 1.88404 A54 1.55491 -0.00054 0.00000 -0.00326 -0.00328 1.55163 A55 2.74615 -0.00029 0.00000 0.00998 0.00960 2.75575 A56 1.79580 -0.00049 0.00000 -0.00043 -0.00046 1.79534 A57 0.98205 -0.00009 0.00000 -0.01007 -0.01000 0.97206 A58 2.59361 -0.00044 0.00000 -0.01218 -0.01203 2.58159 A59 1.97691 0.00051 0.00000 0.00438 0.00437 1.98128 A60 1.92315 -0.00011 0.00000 -0.00208 -0.00206 1.92110 A61 1.88911 0.00090 0.00000 0.00994 0.00950 1.89860 A62 1.92652 -0.00085 0.00000 -0.00447 -0.00444 1.92207 A63 1.86685 -0.00006 0.00000 0.00435 0.00434 1.87119 A64 1.87744 -0.00039 0.00000 -0.01255 -0.01225 1.86519 A65 1.54860 -0.00047 0.00000 -0.00135 -0.00135 1.54725 A66 2.75280 -0.00023 0.00000 0.00706 0.00677 2.75957 A67 1.78961 -0.00039 0.00000 0.00147 0.00146 1.79107 A68 2.59619 -0.00041 0.00000 -0.01175 -0.01166 2.58453 A69 0.98041 -0.00013 0.00000 -0.00824 -0.00817 0.97224 A70 1.97723 0.00052 0.00000 0.00471 0.00470 1.98193 A71 1.89208 0.00077 0.00000 0.00796 0.00767 1.89974 A72 1.92380 -0.00011 0.00000 -0.00247 -0.00245 1.92136 A73 1.86545 0.00005 0.00000 0.00353 0.00351 1.86896 A74 1.92639 -0.00088 0.00000 -0.00379 -0.00376 1.92263 A75 1.87486 -0.00036 0.00000 -0.01034 -0.01016 1.86470 A76 0.87311 0.00081 0.00000 0.00069 0.00067 0.87379 A77 2.20309 -0.00038 0.00000 -0.00950 -0.00948 2.19361 A78 1.37454 -0.00097 0.00000 -0.00949 -0.00951 1.36503 A79 1.49827 0.00075 0.00000 -0.00083 -0.00080 1.49748 A80 2.16411 0.00006 0.00000 -0.00860 -0.00864 2.15547 A81 1.42974 0.00052 0.00000 -0.00402 -0.00397 1.42577 A82 2.09228 0.00017 0.00000 0.00238 0.00225 2.09453 A83 2.02621 0.00063 0.00000 0.00292 0.00285 2.02905 A84 2.09070 -0.00070 0.00000 0.00336 0.00329 2.09399 A85 1.57255 -0.00094 0.00000 -0.00288 -0.00289 1.56966 A86 2.08245 0.00068 0.00000 -0.00863 -0.00869 2.07375 A87 2.06170 -0.00092 0.00000 0.00166 0.00165 2.06335 A88 2.10280 0.00047 0.00000 0.00341 0.00348 2.10628 A89 2.10751 0.00033 0.00000 -0.00621 -0.00630 2.10121 A90 1.58104 -0.00101 0.00000 -0.00544 -0.00544 1.57560 A91 2.08014 0.00069 0.00000 -0.00785 -0.00793 2.07220 A92 2.06082 -0.00093 0.00000 0.00219 0.00221 2.06303 A93 2.10809 0.00032 0.00000 -0.00645 -0.00658 2.10152 A94 2.10301 0.00049 0.00000 0.00314 0.00322 2.10623 A95 0.87815 0.00075 0.00000 -0.00100 -0.00102 0.87713 A96 2.21324 -0.00043 0.00000 -0.01285 -0.01282 2.20042 A97 1.38029 -0.00103 0.00000 -0.01111 -0.01113 1.36916 A98 1.49695 0.00075 0.00000 -0.00052 -0.00048 1.49647 A99 2.17446 -0.00006 0.00000 -0.01187 -0.01191 2.16255 A100 1.42917 0.00054 0.00000 -0.00348 -0.00341 1.42576 A101 2.08968 0.00025 0.00000 0.00384 0.00366 2.09334 A102 2.02390 0.00064 0.00000 0.00361 0.00350 2.02739 A103 2.08934 -0.00073 0.00000 0.00355 0.00345 2.09279 D1 -0.00507 -0.00063 0.00000 0.00022 0.00020 -0.00487 D2 -2.66535 0.00031 0.00000 -0.02109 -0.02111 -2.68646 D3 1.88858 -0.00008 0.00000 -0.00175 -0.00171 1.88687 D4 1.51734 0.00014 0.00000 0.00180 0.00182 1.51915 D5 2.43394 0.00031 0.00000 -0.00608 -0.00601 2.42793 D6 2.35738 0.00066 0.00000 -0.00092 -0.00091 2.35647 D7 3.13502 -0.00086 0.00000 -0.01028 -0.01031 3.12471 D8 0.47475 0.00008 0.00000 -0.03159 -0.03162 0.44312 D9 -1.25451 -0.00031 0.00000 -0.01225 -0.01222 -1.26673 D10 -1.62576 -0.00009 0.00000 -0.00870 -0.00869 -1.63445 D11 -0.70915 0.00008 0.00000 -0.01657 -0.01652 -0.72568 D12 -0.78572 0.00043 0.00000 -0.01141 -0.01142 -0.79713 D13 0.00440 0.00105 0.00000 0.00082 0.00083 0.00524 D14 -3.13600 0.00123 0.00000 0.00915 0.00916 -3.12683 D15 0.91412 0.00080 0.00000 0.01003 0.01005 0.92416 D16 -2.11815 0.00066 0.00000 -0.00370 -0.00366 -2.12181 D17 -1.47989 0.00185 0.00000 0.00032 0.00025 -1.47964 D18 0.59898 0.00131 0.00000 -0.00567 -0.00564 0.59334 D19 2.71709 0.00056 0.00000 0.00042 0.00040 2.71749 D20 1.84805 0.00008 0.00000 -0.00229 -0.00224 1.84580 D21 2.48630 0.00127 0.00000 0.00173 0.00167 2.48797 D22 -1.71801 0.00073 0.00000 -0.00426 -0.00422 -1.72223 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0.00065 0.00000 0.02636 0.02638 2.72408 D187 2.95820 -0.00063 0.00000 -0.00632 -0.00633 2.95186 D188 -0.02457 0.00021 0.00000 0.00234 0.00235 -0.02222 D189 0.00189 -0.00001 0.00000 -0.00066 -0.00066 0.00124 D190 0.80176 -0.00109 0.00000 0.00824 0.00826 0.81002 D191 -2.17993 -0.00025 0.00000 0.01585 0.01580 -2.16413 D192 -0.80218 0.00112 0.00000 -0.00823 -0.00824 -0.81042 D193 -0.00232 0.00004 0.00000 0.00068 0.00067 -0.00164 D194 -2.98401 0.00087 0.00000 0.00828 0.00822 -2.97579 D195 2.18014 0.00029 0.00000 -0.01600 -0.01597 2.16417 D196 2.98000 -0.00079 0.00000 -0.00710 -0.00706 2.97295 D197 -0.00169 0.00004 0.00000 0.00051 0.00049 -0.00120 D198 -1.59658 0.00121 0.00000 0.00132 0.00129 -1.59529 D199 -1.20140 0.00086 0.00000 -0.00062 -0.00062 -1.20202 D200 0.60845 0.00017 0.00000 -0.01926 -0.01930 0.58915 D201 -2.96954 0.00074 0.00000 0.00994 0.00993 -2.95960 D202 1.38560 0.00037 0.00000 -0.00717 -0.00721 1.37839 D203 1.78077 0.00001 0.00000 -0.00911 -0.00912 1.77165 D204 -2.69256 -0.00068 0.00000 -0.02775 -0.02780 -2.72036 D205 0.01264 -0.00011 0.00000 0.00145 0.00143 0.01407 Item Value Threshold Converged? Maximum Force 0.020761 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.043404 0.001800 NO RMS Displacement 0.007228 0.001200 NO Predicted change in Energy=-9.688023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466660 1.141571 -0.255770 2 6 0 0.271609 0.705804 -1.031061 3 6 0 0.273847 -0.701847 -1.033403 4 6 0 1.467589 -1.137063 -0.257036 5 8 0 2.159972 0.002588 0.197988 6 1 0 -0.154250 1.351687 -1.803477 7 1 0 -0.152223 -1.347828 -1.805320 8 8 0 1.950009 -2.216686 0.043470 9 8 0 1.949120 2.221864 0.042222 10 6 0 -2.402082 0.761769 -0.504029 11 6 0 -2.404277 -0.762401 -0.504390 12 6 0 -1.302944 -1.359945 0.303255 13 6 0 -0.835103 -0.701624 1.438239 14 6 0 -0.832362 0.696088 1.437608 15 6 0 -1.295955 1.354976 0.300769 16 1 0 -2.362916 1.146977 -1.556993 17 1 0 -3.374132 -1.124988 -0.060893 18 1 0 -1.154417 -2.447079 0.196560 19 1 0 -0.334339 -1.259071 2.244477 20 1 0 -0.330483 1.252578 2.243771 21 1 0 -1.148984 2.442674 0.197536 22 1 0 -2.364358 -1.147503 -1.557392 23 1 0 -3.370445 1.125674 -0.058730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489670 0.000000 3 C 2.329315 1.407655 0.000000 4 C 2.278634 2.329301 1.489020 0.000000 5 O 1.408496 2.360294 2.360089 1.408987 0.000000 6 H 2.250976 1.093227 2.234565 3.348987 3.343882 7 H 3.349477 2.235289 1.093016 2.250644 3.344117 8 O 3.406033 3.537314 2.502781 1.220090 2.234533 9 O 1.220081 2.502881 3.537173 3.406437 2.234705 10 C 3.895259 2.725714 3.095643 4.317514 4.677768 11 C 4.321004 3.097317 2.730544 3.897808 4.680909 12 C 3.773698 2.920091 2.169335 2.835394 3.722817 13 C 3.400757 3.050099 2.709019 2.892397 3.317320 14 C 2.889894 2.704287 3.046935 3.394412 3.312349 15 C 2.826184 2.156954 2.911154 3.762789 3.712539 16 H 4.044609 2.722491 3.262639 4.645373 4.984586 17 H 5.348694 4.193382 3.799022 4.845707 5.653738 18 H 4.466885 3.671685 2.568770 2.965942 4.121413 19 H 3.906139 3.867435 3.380072 3.085353 3.464316 20 H 3.080544 3.374315 3.863271 3.898395 3.456887 21 H 2.956340 2.558173 3.664378 4.457309 4.111351 22 H 4.648739 3.264979 2.726407 4.046585 4.987347 23 H 4.841143 3.792924 4.191740 5.344706 5.649136 6 7 8 9 10 6 H 0.000000 7 H 2.699516 0.000000 8 O 4.535681 2.931266 0.000000 9 O 2.930524 4.535610 4.438550 0.000000 10 C 2.662577 3.347480 5.302041 4.622036 0.000000 11 C 3.349570 2.665875 4.623300 5.306287 1.524172 12 C 3.620879 2.402164 3.373899 4.844937 2.522198 13 C 3.897226 3.377067 3.463761 4.271714 2.892982 14 C 3.375541 3.893169 4.262564 3.465795 2.497657 15 C 2.394024 3.612324 4.833141 3.368805 1.491010 16 H 2.231786 3.342586 5.698862 4.722978 1.121897 17 H 4.420199 3.670610 5.435915 6.288804 2.168203 18 H 4.408072 2.494046 3.116726 5.608457 3.513431 19 H 4.820210 4.054862 3.313563 4.709673 3.989191 20 H 4.052295 4.815499 4.698698 3.314049 3.476035 21 H 2.486725 4.401462 5.597957 3.109843 2.210856 22 H 3.345308 2.234981 4.724370 5.702410 2.180898 23 H 3.665943 4.418794 6.284031 5.432273 1.126253 11 12 13 14 15 11 C 0.000000 12 C 1.490733 0.000000 13 C 2.497961 1.393002 0.000000 14 C 2.893003 2.394886 1.397714 0.000000 15 C 2.521893 2.714932 2.394958 1.393361 0.000000 16 H 2.180689 3.296774 3.837050 3.393160 2.152429 17 H 1.126400 2.116040 2.978809 3.467336 3.255740 18 H 2.211701 1.102408 2.165720 3.394616 3.806116 19 H 3.476722 2.171800 1.100696 2.172950 3.396462 20 H 3.989129 3.396552 2.173115 1.100665 2.172068 21 H 3.512971 3.807202 3.394771 2.165315 1.102426 22 H 1.121923 2.152612 3.392821 3.836126 3.294943 23 H 2.167238 3.253290 3.465241 2.977489 2.117859 16 17 18 19 20 16 H 0.000000 17 H 2.902188 0.000000 18 H 4.177637 2.596409 0.000000 19 H 4.935116 3.817466 2.505565 0.000000 20 H 4.311350 4.497565 4.307831 2.511653 0.000000 21 H 2.496164 4.212633 4.889756 4.307729 2.504665 22 H 2.294480 1.805453 2.495837 4.311338 4.934154 23 H 1.805647 2.250667 4.211949 4.495522 3.815624 21 22 23 21 H 0.000000 22 H 4.176873 0.000000 23 H 2.595197 2.902677 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 1.470187 1.136753 -0.240999 2 6 0 0.279006 0.705771 -1.024873 3 6 0 0.276754 -0.701877 -1.028949 4 6 0 1.463829 -1.141869 -0.245088 5 8 0 2.156770 -0.005003 0.216012 6 1 0 -0.139559 1.353958 -1.799342 7 1 0 -0.146163 -1.345545 -1.804524 8 8 0 1.940751 -2.223401 0.057325 9 8 0 1.954080 2.215127 0.061582 10 6 0 -2.397987 0.769675 -0.515820 11 6 0 -2.405060 -0.754479 -0.518088 12 6 0 -1.311122 -1.356541 0.296224 13 6 0 -0.848847 -0.701110 1.435156 14 6 0 -0.841626 0.696586 1.436279 15 6 0 -1.295424 1.358345 0.297157 16 1 0 -2.350483 1.156039 -1.568016 17 1 0 -3.379042 -1.114492 -0.081594 18 1 0 -1.165360 -2.444015 0.189184 19 1 0 -0.355323 -1.261145 2.244060 20 1 0 -0.343421 1.250478 2.246499 21 1 0 -1.144278 2.445690 0.196269 22 1 0 -2.359268 -1.138422 -1.571275 23 1 0 -3.368164 1.136142 -0.076612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578089 0.8583599 0.6511333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6382373973 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=899243. SCF Done: E(RAM1) = -0.514790517204E-01 A.U. after 14 cycles Convg = 0.4101D-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 -0.000349599 -0.000498455 -0.000538487 2 6 0.000137055 0.000294227 -0.000338841 3 6 -0.000078704 -0.000546393 -0.000071109 4 6 -0.000435325 0.000516464 -0.000409364 5 8 0.000038383 -0.000011627 0.000298514 6 1 0.000140895 -0.000089462 -0.000007877 7 1 0.000007070 0.000126451 0.000149319 8 8 0.000495028 -0.000930691 0.000235831 9 8 0.000452794 0.000910436 0.000331301 10 6 0.000339133 -0.001015715 0.001000999 11 6 0.000338137 0.000663890 0.001112274 12 6 0.000356763 0.000442735 0.000074040 13 6 -0.000267551 -0.000013576 -0.000494493 14 6 -0.000276514 -0.000141118 -0.000329268 15 6 -0.000416089 0.000011396 0.000488014 16 1 -0.000271299 -0.000019122 0.000039858 17 1 -0.000196176 -0.000213853 -0.000743493 18 1 0.000053364 0.000111544 -0.000050145 19 1 0.000037114 0.000147479 -0.000032113 20 1 0.000057663 -0.000157274 -0.000026476 21 1 0.000156446 0.000008427 -0.000084547 22 1 -0.000201112 0.000033700 0.000059352 23 1 -0.000117476 0.000370537 -0.000663290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112274 RMS 0.000398098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001077360 RMS 0.000101782 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 --- -0.03114 0.00283 0.00666 0.00804 0.00886 Eigenvalues --- 0.01383 0.01412 0.01807 0.01829 0.02199 Eigenvalues --- 0.02363 0.02381 0.02559 0.03088 0.03384 Eigenvalues --- 0.03581 0.03682 0.03905 0.04103 0.04281 Eigenvalues --- 0.04446 0.04852 0.04860 0.05200 0.05776 Eigenvalues --- 0.06418 0.06656 0.07071 0.07321 0.07905 Eigenvalues --- 0.08040 0.08519 0.08943 0.09029 0.10543 Eigenvalues --- 0.12076 0.12660 0.12693 0.14699 0.15339 Eigenvalues --- 0.15922 0.17420 0.17546 0.22454 0.22494 Eigenvalues --- 0.25024 0.25443 0.25594 0.26361 0.27183 Eigenvalues --- 0.27391 0.30904 0.30919 0.31176 0.31731 Eigenvalues --- 0.33590 0.33607 0.36674 0.40683 0.43555 Eigenvalues --- 0.53987 0.95316 0.98267 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.30430 0.30251 0.21590 0.21364 0.17522 R21 R23 D200 R25 D31 1 0.17149 0.12705 -0.12467 0.12391 0.12306 RFO step: Lambda0=3.447057439D-07 Lambda=-6.02042014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213365 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81507 0.00005 0.00000 -0.00094 -0.00094 2.81413 R2 2.66167 0.00026 0.00000 0.00110 0.00110 2.66277 R3 2.30562 0.00107 0.00000 0.00148 0.00148 2.30710 R4 5.34071 0.00010 0.00000 0.00785 0.00785 5.34857 R5 2.66008 0.00008 0.00000 0.00266 0.00265 2.66273 R6 2.06590 -0.00011 0.00000 -0.00070 -0.00069 2.06521 R7 5.15085 0.00002 0.00000 0.00482 0.00482 5.15568 R8 5.11036 -0.00007 0.00000 0.00475 0.00473 5.11510 R9 4.07605 0.00007 0.00000 0.00891 0.00892 4.08497 R10 5.14476 0.00006 0.00000 -0.00228 -0.00228 5.14249 R11 4.83425 -0.00001 0.00000 0.00445 0.00447 4.83872 R12 2.81384 0.00006 0.00000 0.00035 0.00035 2.81419 R13 2.06550 -0.00014 0.00000 -0.00020 -0.00020 2.06530 R14 5.15998 0.00000 0.00000 -0.00391 -0.00392 5.15606 R15 4.09945 -0.00008 0.00000 -0.01458 -0.01459 4.08486 R16 5.11930 -0.00016 0.00000 -0.00457 -0.00457 5.11474 R17 4.85427 -0.00014 0.00000 -0.01558 -0.01559 4.83869 R18 5.15216 0.00002 0.00000 -0.00852 -0.00852 5.14365 R19 2.66260 0.00023 0.00000 0.00014 0.00014 2.66274 R20 2.30564 0.00108 0.00000 0.00147 0.00147 2.30710 R21 5.35812 0.00000 0.00000 -0.00831 -0.00831 5.34981 R22 5.03154 0.00010 0.00000 0.00971 0.00970 5.04124 R23 4.52405 0.00006 0.00000 0.01204 0.01204 4.53609 R24 5.03777 0.00005 0.00000 0.00464 0.00464 5.04242 R25 4.53943 -0.00006 0.00000 -0.00384 -0.00383 4.53560 R26 2.88027 -0.00040 0.00000 -0.00296 -0.00294 2.87733 R27 2.81760 -0.00009 0.00000 -0.00130 -0.00129 2.81631 R28 2.12008 0.00002 0.00000 0.00119 0.00118 2.12126 R29 2.12831 -0.00004 0.00000 -0.00051 -0.00051 2.12779 R30 2.81708 -0.00008 0.00000 -0.00065 -0.00065 2.81643 R31 2.12859 -0.00005 0.00000 -0.00073 -0.00073 2.12785 R32 2.12013 0.00000 0.00000 0.00111 0.00112 2.12125 R33 2.63239 -0.00034 0.00000 0.00075 0.00075 2.63314 R34 2.08325 0.00002 0.00000 -0.00003 -0.00003 2.08322 R35 2.64130 -0.00024 0.00000 -0.00227 -0.00227 2.63903 R36 2.08001 -0.00008 0.00000 -0.00025 -0.00025 2.07976 R37 2.63307 -0.00023 0.00000 0.00007 0.00007 2.63314 R38 2.07995 -0.00007 0.00000 -0.00017 -0.00017 2.07979 R39 2.08328 0.00006 0.00000 -0.00009 -0.00010 2.08319 A1 1.90286 -0.00006 0.00000 -0.00016 -0.00016 1.90270 A2 2.35089 0.00007 0.00000 0.00097 0.00097 2.35187 A3 2.02937 0.00000 0.00000 -0.00079 -0.00079 2.02858 A4 2.07007 -0.00007 0.00000 -0.00133 -0.00133 2.06873 A5 1.84583 0.00005 0.00000 -0.00035 -0.00035 1.84548 A6 1.86723 0.00006 0.00000 0.00017 0.00018 1.86742 A7 2.10295 -0.00005 0.00000 0.00024 0.00023 2.10319 A8 2.31894 -0.00002 0.00000 -0.00053 -0.00054 2.31840 A9 1.42371 0.00007 0.00000 0.00073 0.00073 1.42444 A10 2.54890 -0.00002 0.00000 0.00038 0.00036 2.54927 A11 1.56772 -0.00002 0.00000 0.00047 0.00047 1.56819 A12 2.20216 0.00000 0.00000 -0.00124 -0.00123 2.20093 A13 1.59321 -0.00005 0.00000 -0.00123 -0.00123 1.59198 A14 1.56937 -0.00004 0.00000 -0.00101 -0.00101 1.56836 A15 1.87879 -0.00005 0.00000 -0.00127 -0.00126 1.87753 A16 1.73479 -0.00005 0.00000 -0.00141 -0.00141 1.73339 A17 2.31942 -0.00003 0.00000 -0.00158 -0.00158 2.31783 A18 2.08069 -0.00002 0.00000 0.00199 0.00198 2.08268 A19 0.91576 0.00005 0.00000 0.00241 0.00241 0.91817 A20 1.28896 0.00001 0.00000 0.00268 0.00268 1.29164 A21 0.95590 -0.00008 0.00000 -0.00154 -0.00153 0.95437 A22 0.86121 0.00001 0.00000 -0.00062 -0.00062 0.86059 A23 1.35092 -0.00007 0.00000 -0.00126 -0.00126 1.34966 A24 0.84641 -0.00001 0.00000 -0.00059 -0.00059 0.84582 A25 0.88569 -0.00002 0.00000 -0.00058 -0.00059 0.88510 A26 0.98289 0.00001 0.00000 -0.00016 -0.00016 0.98273 A27 1.86783 0.00006 0.00000 -0.00043 -0.00044 1.86739 A28 2.20379 -0.00002 0.00000 -0.00276 -0.00277 2.20102 A29 1.59109 -0.00005 0.00000 0.00014 0.00014 1.59123 A30 1.87673 -0.00006 0.00000 0.00057 0.00056 1.87729 A31 1.56854 -0.00003 0.00000 0.00005 0.00005 1.56860 A32 2.31546 -0.00004 0.00000 0.00215 0.00215 2.31761 A33 1.73376 -0.00005 0.00000 -0.00146 -0.00147 1.73229 A34 2.10365 -0.00003 0.00000 -0.00056 -0.00058 2.10307 A35 2.31694 -0.00001 0.00000 0.00198 0.00198 2.31891 A36 1.42275 0.00008 0.00000 0.00180 0.00180 1.42455 A37 1.56832 -0.00001 0.00000 0.00082 0.00082 1.56913 A38 2.54667 -0.00001 0.00000 0.00361 0.00361 2.55028 A39 2.07696 -0.00002 0.00000 0.00547 0.00548 2.08243 A40 1.28688 0.00002 0.00000 0.00414 0.00415 1.29103 A41 0.91532 0.00004 0.00000 0.00348 0.00348 0.91881 A42 0.95421 -0.00008 0.00000 0.00017 0.00017 0.95438 A43 0.85904 0.00000 0.00000 0.00155 0.00155 0.86058 A44 0.88343 -0.00001 0.00000 0.00163 0.00163 0.88505 A45 0.84410 -0.00003 0.00000 0.00176 0.00177 0.84586 A46 1.34821 -0.00008 0.00000 0.00142 0.00142 1.34963 A47 0.97996 0.00000 0.00000 0.00278 0.00279 0.98275 A48 1.90279 -0.00006 0.00000 -0.00009 -0.00009 1.90269 A49 2.35187 0.00006 0.00000 0.00002 0.00002 2.35188 A50 2.02849 0.00000 0.00000 0.00008 0.00008 2.02858 A51 2.07137 -0.00009 0.00000 -0.00259 -0.00259 2.06878 A52 1.84224 0.00008 0.00000 0.00339 0.00339 1.84563 A53 1.88404 0.00001 0.00000 0.00050 0.00049 1.88453 A54 1.55163 0.00004 0.00000 -0.00185 -0.00186 1.54977 A55 2.75575 0.00002 0.00000 0.00437 0.00424 2.76000 A56 1.79534 0.00002 0.00000 -0.00300 -0.00301 1.79233 A57 0.97206 0.00004 0.00000 -0.00275 -0.00274 0.96932 A58 2.58159 0.00000 0.00000 -0.00537 -0.00535 2.57624 A59 1.98128 0.00004 0.00000 0.00061 0.00060 1.98188 A60 1.92110 -0.00002 0.00000 -0.00282 -0.00281 1.91829 A61 1.89860 -0.00002 0.00000 0.00628 0.00614 1.90474 A62 1.92207 0.00003 0.00000 -0.00126 -0.00126 1.92081 A63 1.87119 0.00002 0.00000 0.00629 0.00629 1.87748 A64 1.86519 -0.00006 0.00000 -0.00939 -0.00930 1.85589 A65 1.54725 0.00006 0.00000 0.00294 0.00295 1.55020 A66 2.75957 0.00008 0.00000 -0.00025 -0.00040 2.75917 A67 1.79107 0.00003 0.00000 0.00203 0.00203 1.79311 A68 2.58453 0.00004 0.00000 -0.00847 -0.00850 2.57603 A69 0.97224 0.00004 0.00000 -0.00234 -0.00233 0.96991 A70 1.98193 0.00001 0.00000 0.00012 0.00013 1.98206 A71 1.89974 -0.00009 0.00000 0.00477 0.00472 1.90446 A72 1.92136 0.00000 0.00000 -0.00299 -0.00299 1.91836 A73 1.86896 0.00012 0.00000 0.00759 0.00760 1.87656 A74 1.92263 0.00002 0.00000 -0.00151 -0.00152 1.92111 A75 1.86470 -0.00006 0.00000 -0.00813 -0.00814 1.85655 A76 0.87379 -0.00002 0.00000 0.00120 0.00120 0.87498 A77 2.19361 0.00006 0.00000 0.00471 0.00471 2.19832 A78 1.36503 0.00007 0.00000 0.00317 0.00317 1.36820 A79 1.49748 -0.00006 0.00000 -0.00181 -0.00181 1.49567 A80 2.15547 0.00003 0.00000 0.00410 0.00410 2.15957 A81 1.42577 -0.00002 0.00000 -0.00113 -0.00113 1.42464 A82 2.09453 -0.00006 0.00000 -0.00233 -0.00234 2.09219 A83 2.02905 -0.00001 0.00000 0.00019 0.00018 2.02924 A84 2.09399 0.00004 0.00000 -0.00024 -0.00025 2.09375 A85 1.56966 0.00006 0.00000 0.00347 0.00347 1.57313 A86 2.07375 -0.00003 0.00000 -0.00116 -0.00116 2.07259 A87 2.06335 0.00004 0.00000 -0.00020 -0.00020 2.06315 A88 2.10628 -0.00001 0.00000 0.00032 0.00032 2.10660 A89 2.10121 -0.00003 0.00000 -0.00034 -0.00034 2.10087 A90 1.57560 0.00001 0.00000 -0.00251 -0.00251 1.57309 A91 2.07220 -0.00002 0.00000 0.00048 0.00048 2.07268 A92 2.06303 0.00003 0.00000 0.00022 0.00022 2.06325 A93 2.10152 -0.00001 0.00000 -0.00068 -0.00068 2.10084 A94 2.10623 -0.00002 0.00000 0.00029 0.00028 2.10652 A95 0.87713 -0.00004 0.00000 -0.00201 -0.00201 0.87512 A96 2.20042 0.00001 0.00000 -0.00204 -0.00204 2.19839 A97 1.36916 0.00004 0.00000 -0.00051 -0.00052 1.36864 A98 1.49647 -0.00008 0.00000 -0.00138 -0.00137 1.49510 A99 2.16255 -0.00003 0.00000 -0.00286 -0.00287 2.15968 A100 1.42576 -0.00003 0.00000 -0.00070 -0.00070 1.42506 A101 2.09334 -0.00008 0.00000 -0.00112 -0.00112 2.09222 A102 2.02739 0.00005 0.00000 0.00184 0.00183 2.02923 A103 2.09279 0.00005 0.00000 0.00097 0.00097 2.09375 D1 -0.00487 -0.00001 0.00000 -0.00046 -0.00047 -0.00533 D2 -2.68646 -0.00002 0.00000 0.00147 0.00146 -2.68500 D3 1.88687 -0.00003 0.00000 -0.00247 -0.00245 1.88442 D4 1.51915 -0.00004 0.00000 -0.00133 -0.00133 1.51782 D5 2.42793 -0.00004 0.00000 -0.00319 -0.00318 2.42475 D6 2.35647 -0.00004 0.00000 -0.00193 -0.00193 2.35454 D7 3.12471 0.00003 0.00000 0.00210 0.00209 3.12681 D8 0.44312 0.00001 0.00000 0.00403 0.00402 0.44715 D9 -1.26673 0.00001 0.00000 0.00009 0.00011 -1.26662 D10 -1.63445 0.00000 0.00000 0.00123 0.00123 -1.63322 D11 -0.72568 0.00000 0.00000 -0.00063 -0.00062 -0.72629 D12 -0.79713 0.00000 0.00000 0.00063 0.00063 -0.79650 D13 0.00524 0.00003 0.00000 0.00338 0.00338 0.00862 D14 -3.12683 0.00000 0.00000 0.00134 0.00134 -3.12549 D15 0.92416 -0.00001 0.00000 0.00413 0.00413 0.92829 D16 -2.12181 0.00003 0.00000 -0.00032 -0.00031 -2.12212 D17 -1.47964 0.00002 0.00000 0.00011 0.00011 -1.47953 D18 0.59334 -0.00006 0.00000 -0.00200 -0.00200 0.59134 D19 2.71749 0.00001 0.00000 -0.00048 -0.00049 2.71700 D20 1.84580 0.00005 0.00000 0.00235 0.00236 1.84816 D21 2.48797 0.00003 0.00000 0.00278 0.00277 2.49075 D22 -1.72223 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-1.15363 D150 0.00318 -0.00003 0.00000 -0.00293 -0.00293 0.00025 D151 2.08314 0.00007 0.00000 0.01002 0.01006 2.09320 D152 -2.16166 -0.00005 0.00000 0.00128 0.00128 -2.16038 D153 1.33911 0.00003 0.00000 -0.00331 -0.00331 1.33581 D154 1.01052 0.00005 0.00000 -0.00411 -0.00410 1.00642 D155 2.16661 0.00003 0.00000 -0.00631 -0.00630 2.16030 D156 -2.03662 0.00013 0.00000 0.00664 0.00668 -2.02993 D157 0.00177 0.00000 0.00000 -0.00210 -0.00210 -0.00033 D158 -2.90589 -0.00006 0.00000 -0.01258 -0.01256 -2.91845 D159 3.04870 -0.00004 0.00000 -0.01337 -0.01335 3.03535 D160 -2.07840 -0.00006 0.00000 -0.01557 -0.01555 -2.09395 D161 0.00156 0.00004 0.00000 -0.00263 -0.00257 -0.00100 D162 2.03995 -0.00009 0.00000 -0.01137 -0.01135 2.02861 D163 1.14053 0.00004 0.00000 -0.00268 -0.00268 1.13785 D164 -0.56433 0.00004 0.00000 0.00034 0.00034 -0.56399 D165 2.96970 -0.00003 0.00000 -0.00445 -0.00444 2.96526 D166 -1.02237 0.00001 0.00000 0.00155 0.00154 -1.02083 D167 -2.72723 0.00001 0.00000 0.00457 0.00456 -2.72267 D168 0.80680 -0.00006 0.00000 -0.00022 -0.00022 0.80658 D169 -3.04548 0.00005 0.00000 0.00984 0.00974 -3.03574 D170 1.53285 0.00005 0.00000 0.01286 0.01276 1.54561 D171 -1.21630 -0.00002 0.00000 0.00807 0.00798 -1.20833 D172 -1.13680 -0.00007 0.00000 -0.00074 -0.00074 -1.13754 D173 0.55860 0.00003 0.00000 0.00502 0.00501 0.56361 D174 -2.96409 -0.00002 0.00000 -0.00163 -0.00164 -2.96572 D175 3.04891 -0.00004 0.00000 -0.01195 -0.01197 3.03694 D176 -1.53888 0.00006 0.00000 -0.00620 -0.00622 -1.54510 D177 1.22162 0.00000 0.00000 -0.01285 -0.01287 1.20875 D178 1.02735 -0.00005 0.00000 -0.00575 -0.00575 1.02160 D179 2.72275 0.00005 0.00000 0.00000 0.00000 2.72274 D180 -0.79994 0.00000 0.00000 -0.00665 -0.00665 -0.80659 D181 1.58935 0.00008 0.00000 0.00252 0.00252 1.59187 D182 -1.38473 0.00006 0.00000 0.00405 0.00406 -1.38068 D183 1.19835 0.00003 0.00000 0.00129 0.00130 1.19965 D184 -1.77573 0.00001 0.00000 0.00283 0.00283 -1.77291 D185 -0.58502 -0.00002 0.00000 -0.00439 -0.00438 -0.58940 D186 2.72408 -0.00005 0.00000 -0.00285 -0.00285 2.72124 D187 2.95186 0.00004 0.00000 0.00244 0.00244 2.95431 D188 -0.02222 0.00002 0.00000 0.00397 0.00397 -0.01825 D189 0.00124 0.00000 0.00000 -0.00100 -0.00100 0.00024 D190 0.81002 0.00004 0.00000 -0.00065 -0.00065 0.80936 D191 -2.16413 0.00003 0.00000 0.00047 0.00047 -2.16366 D192 -0.81042 -0.00003 0.00000 0.00136 0.00136 -0.80906 D193 -0.00164 0.00001 0.00000 0.00170 0.00171 0.00007 D194 -2.97579 0.00000 0.00000 0.00283 0.00283 -2.97296 D195 2.16417 -0.00001 0.00000 -0.00011 -0.00010 2.16407 D196 2.97295 0.00003 0.00000 0.00024 0.00025 2.97319 D197 -0.00120 0.00002 0.00000 0.00137 0.00137 0.00017 D198 -1.59529 -0.00004 0.00000 0.00319 0.00318 -1.59210 D199 -1.20202 0.00002 0.00000 0.00323 0.00323 -1.19879 D200 0.58915 -0.00002 0.00000 0.00036 0.00035 0.58950 D201 -2.95960 0.00005 0.00000 0.00549 0.00548 -2.95412 D202 1.37839 -0.00003 0.00000 0.00196 0.00196 1.38035 D203 1.77165 0.00003 0.00000 0.00201 0.00201 1.77366 D204 -2.72036 -0.00001 0.00000 -0.00087 -0.00087 -2.72123 D205 0.01407 0.00006 0.00000 0.00426 0.00426 0.01833 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.014761 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-3.041643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466734 1.140264 -0.257134 2 6 0 0.271302 0.704830 -1.031067 3 6 0 0.271808 -0.704225 -1.031548 4 6 0 1.467548 -1.139306 -0.257828 5 8 0 2.158791 0.000575 0.198574 6 1 0 -0.153124 1.348910 -1.805257 7 1 0 -0.152011 -1.348197 -1.806230 8 8 0 1.952116 -2.219508 0.040290 9 8 0 1.950672 2.220627 0.041424 10 6 0 -2.404100 0.761489 -0.499604 11 6 0 -2.403935 -0.761129 -0.500782 12 6 0 -1.298933 -1.357437 0.302119 13 6 0 -0.833809 -0.699509 1.438934 14 6 0 -0.833811 0.697003 1.439842 15 6 0 -1.298987 1.356522 0.303971 16 1 0 -2.362828 1.144577 -1.553928 17 1 0 -3.375348 -1.130345 -0.067262 18 1 0 -1.150121 -2.444527 0.195540 19 1 0 -0.331875 -1.256472 2.244597 20 1 0 -0.331725 1.252901 2.246164 21 1 0 -1.149998 2.443707 0.198804 22 1 0 -2.362925 -1.142648 -1.555677 23 1 0 -3.375905 1.130114 -0.066541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489172 0.000000 3 C 2.330173 1.409055 0.000000 4 C 2.279570 2.330181 1.489206 0.000000 5 O 1.409078 2.360213 2.360222 1.409060 0.000000 6 H 2.250369 1.092861 2.234850 3.348483 3.343396 7 H 3.348503 2.234948 1.092911 2.250368 3.343386 8 O 3.407656 3.539025 2.503668 1.220867 2.235294 9 O 1.220867 2.503629 3.539012 3.407655 2.235316 10 C 3.896873 2.728267 3.097058 4.319854 4.678292 11 C 4.319345 3.096309 2.728470 3.897490 4.678436 12 C 3.768314 2.914785 2.161616 2.830997 3.716286 13 C 3.399105 3.048663 2.706602 2.892866 3.314253 14 C 2.892873 2.706793 3.048541 3.398584 3.313823 15 C 2.830340 2.161674 2.915079 3.768089 3.715633 16 H 4.043173 2.721287 3.260715 4.644113 4.982474 17 H 5.351399 4.194621 3.796468 4.846652 5.654763 18 H 4.461342 3.666532 2.560523 2.959956 4.114296 19 H 3.903588 3.865295 3.376764 3.084442 3.459739 20 H 3.084420 3.377020 3.864970 3.902566 3.458846 21 H 2.958738 2.560540 3.666712 4.460722 4.113025 22 H 4.643726 3.259991 2.721901 4.044372 4.982998 23 H 4.846399 3.796484 4.195456 5.352187 5.654998 6 7 8 9 10 6 H 0.000000 7 H 2.697107 0.000000 8 O 4.535602 2.931923 0.000000 9 O 2.931907 4.535593 4.440135 0.000000 10 C 2.667712 3.351112 5.306076 4.624482 0.000000 11 C 3.349637 2.668333 4.625452 5.305417 1.522618 12 C 3.616383 2.400135 3.373580 4.840500 2.520714 13 C 3.896682 3.378866 3.468138 4.270078 2.891065 14 C 3.379199 3.896752 4.269212 3.468479 2.496280 15 C 2.400396 3.617181 4.840164 3.372817 1.490325 16 H 2.233318 3.341450 5.698890 4.723273 1.122524 17 H 4.421545 3.668973 5.438723 6.293433 2.170087 18 H 4.403107 2.491033 3.114259 5.603778 3.512011 19 H 4.818847 4.055855 3.317080 4.706826 3.987094 20 H 4.056492 4.818703 4.705256 3.317636 3.474977 21 H 2.491706 4.403938 5.603018 3.112665 2.211426 22 H 3.339666 2.234539 4.725073 5.698198 2.177780 23 H 3.668422 4.422898 6.294377 5.438133 1.125981 11 12 13 14 15 11 C 0.000000 12 C 1.490390 0.000000 13 C 2.496315 1.393399 0.000000 14 C 2.890927 2.394050 1.396512 0.000000 15 C 2.520512 2.713960 2.394117 1.393398 0.000000 16 H 2.177733 3.291938 3.833507 3.391294 2.151387 17 H 1.126012 2.121205 2.985576 3.474186 3.260919 18 H 2.211502 1.102392 2.165911 3.393751 3.805507 19 H 3.475040 2.172238 1.100563 2.171552 3.395449 20 H 3.986989 3.395390 2.171546 1.100576 2.172199 21 H 3.511802 3.805464 3.393775 2.165900 1.102375 22 H 1.122516 2.151654 3.391499 3.833489 3.291824 23 H 2.170274 3.261538 3.475087 2.986473 2.121822 16 17 18 19 20 16 H 0.000000 17 H 2.900110 0.000000 18 H 4.172884 2.597647 0.000000 19 H 4.931389 3.824046 2.505920 0.000000 20 H 4.310198 4.505046 4.306484 2.509374 0.000000 21 H 2.496150 4.218628 4.888235 4.306498 2.505847 22 H 2.287226 1.800148 2.496506 4.310476 4.931371 23 H 1.799681 2.260459 4.219106 4.505916 3.825012 21 22 23 21 H 0.000000 22 H 4.172690 0.000000 23 H 2.598192 2.899845 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 1.466960 1.139980 -0.243298 2 6 0 0.277358 0.704500 -1.026138 3 6 0 0.277682 -0.704555 -1.026251 4 6 0 1.467478 -1.139591 -0.243395 5 8 0 2.155399 0.000320 0.217926 6 1 0 -0.141115 1.348434 -1.803683 7 1 0 -0.140351 -1.348673 -1.803949 8 8 0 1.949634 -2.219777 0.058659 9 8 0 1.948768 2.220357 0.058631 10 6 0 -2.401980 0.761645 -0.514941 11 6 0 -2.402006 -0.760973 -0.515724 12 6 0 -1.303189 -1.357216 0.295666 13 6 0 -0.846590 -0.699053 1.435797 14 6 0 -0.846414 0.697459 1.436343 15 6 0 -1.302898 1.356743 0.296815 16 1 0 -2.352684 1.144454 -1.569022 17 1 0 -3.376719 -1.129950 -0.089468 18 1 0 -1.153718 -2.444353 0.190498 19 1 0 -0.350837 -1.255872 2.245377 20 1 0 -0.350368 1.253502 2.246296 21 1 0 -1.152974 2.443882 0.192496 22 1 0 -2.353069 -1.142772 -1.570180 23 1 0 -3.376984 1.130509 -0.089338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576740 0.8580385 0.6508692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6054352156 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=899243. SCF Done: E(RAM1) = -0.515032569758E-01 A.U. after 14 cycles Convg = 0.2781D-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 0.000221055 0.000342344 0.000145631 2 6 -0.000266583 -0.000018197 0.000314878 3 6 -0.000283863 -0.000011401 0.000292913 4 6 0.000187950 -0.000343381 0.000166511 5 8 -0.000060665 0.000008354 -0.000028275 6 1 -0.000030755 0.000036829 -0.000027941 7 1 -0.000022313 -0.000009068 -0.000010422 8 8 -0.000206844 0.000615790 -0.000165721 9 8 -0.000209005 -0.000616042 -0.000152917 10 6 -0.000057096 0.000178288 -0.000414533 11 6 -0.000085827 -0.000205984 -0.000281953 12 6 0.000233296 -0.000033475 -0.000234246 13 6 0.000065339 -0.000302267 0.000097099 14 6 0.000082898 0.000320411 0.000112210 15 6 0.000203258 0.000044061 -0.000185241 16 1 0.000052246 0.000019216 -0.000053333 17 1 -0.000007907 0.000011742 0.000138378 18 1 0.000018519 0.000022753 -0.000017538 19 1 0.000036941 -0.000003708 0.000059835 20 1 0.000033014 -0.000001402 0.000058947 21 1 0.000023547 -0.000008153 -0.000014466 22 1 0.000048319 -0.000024409 -0.000016856 23 1 0.000024477 -0.000022302 0.000217040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616042 RMS 0.000188403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000667404 RMS 0.000061068 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 --- -0.02598 0.00275 0.00683 0.00819 0.00881 Eigenvalues --- 0.01384 0.01406 0.01804 0.01828 0.02151 Eigenvalues --- 0.02347 0.02377 0.02554 0.03088 0.03372 Eigenvalues --- 0.03582 0.03683 0.03914 0.04103 0.04279 Eigenvalues --- 0.04443 0.04852 0.04858 0.05197 0.05772 Eigenvalues --- 0.06410 0.06646 0.07074 0.07314 0.07888 Eigenvalues --- 0.08036 0.08521 0.09100 0.09124 0.10655 Eigenvalues --- 0.12088 0.12674 0.12708 0.14692 0.15340 Eigenvalues --- 0.15920 0.17433 0.17589 0.22441 0.22485 Eigenvalues --- 0.25026 0.25440 0.25592 0.26366 0.27161 Eigenvalues --- 0.27387 0.30905 0.30919 0.31160 0.31762 Eigenvalues --- 0.33590 0.33608 0.36692 0.40688 0.43904 Eigenvalues --- 0.54908 0.95316 0.98672 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R21 1 0.31021 0.30175 0.22094 0.21398 0.17887 R4 R25 R23 D200 D25 1 0.17541 0.12980 0.12598 -0.12380 -0.12310 RFO step: Lambda0=1.519249025D-06 Lambda=-4.36162109D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049665 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81413 -0.00002 0.00000 0.00015 0.00015 2.81427 R2 2.66277 -0.00015 0.00000 -0.00041 -0.00041 2.66236 R3 2.30710 -0.00067 0.00000 -0.00068 -0.00068 2.30643 R4 5.34857 -0.00005 0.00000 -0.00073 -0.00073 5.34784 R5 2.66273 -0.00003 0.00000 -0.00110 -0.00110 2.66163 R6 2.06521 0.00006 0.00000 0.00013 0.00013 2.06534 R7 5.15568 -0.00003 0.00000 -0.00109 -0.00109 5.15459 R8 5.11510 -0.00001 0.00000 -0.00144 -0.00144 5.11365 R9 4.08497 -0.00007 0.00000 0.00024 0.00024 4.08522 R10 5.14249 -0.00001 0.00000 -0.00061 -0.00061 5.14187 R11 4.83872 -0.00003 0.00000 0.00046 0.00046 4.83918 R12 2.81419 -0.00003 0.00000 -0.00001 -0.00001 2.81418 R13 2.06530 0.00005 0.00000 -0.00001 -0.00001 2.06530 R14 5.15606 -0.00002 0.00000 -0.00023 -0.00023 5.15583 R15 4.08486 -0.00007 0.00000 0.00189 0.00189 4.08675 R16 5.11474 -0.00001 0.00000 -0.00083 -0.00083 5.11391 R17 4.83869 -0.00004 0.00000 0.00173 0.00173 4.84041 R18 5.14365 -0.00001 0.00000 0.00002 0.00002 5.14366 R19 2.66274 -0.00013 0.00000 -0.00033 -0.00033 2.66241 R20 2.30710 -0.00067 0.00000 -0.00067 -0.00067 2.30643 R21 5.34981 -0.00006 0.00000 0.00032 0.00032 5.35012 R22 5.04124 -0.00005 0.00000 -0.00404 -0.00404 5.03720 R23 4.53609 -0.00004 0.00000 -0.00280 -0.00280 4.53329 R24 5.04242 -0.00006 0.00000 -0.00352 -0.00352 5.03890 R25 4.53560 -0.00005 0.00000 -0.00178 -0.00178 4.53382 R26 2.87733 0.00021 0.00000 0.00054 0.00055 2.87788 R27 2.81631 0.00010 0.00000 0.00035 0.00035 2.81665 R28 2.12126 0.00000 0.00000 -0.00007 -0.00007 2.12120 R29 2.12779 0.00006 0.00000 0.00018 0.00018 2.12797 R30 2.81643 0.00009 0.00000 0.00021 0.00021 2.81664 R31 2.12785 0.00006 0.00000 0.00019 0.00019 2.12805 R32 2.12125 -0.00002 0.00000 -0.00014 -0.00014 2.12110 R33 2.63314 0.00011 0.00000 -0.00059 -0.00059 2.63255 R34 2.08322 -0.00001 0.00000 -0.00005 -0.00005 2.08317 R35 2.63903 0.00025 0.00000 0.00111 0.00111 2.64014 R36 2.07976 0.00006 0.00000 0.00011 0.00011 2.07988 R37 2.63314 0.00010 0.00000 -0.00043 -0.00043 2.63271 R38 2.07979 0.00006 0.00000 0.00009 0.00009 2.07988 R39 2.08319 0.00000 0.00000 0.00003 0.00003 2.08322 A1 1.90270 0.00004 0.00000 0.00016 0.00016 1.90286 A2 2.35187 0.00001 0.00000 -0.00002 -0.00002 2.35184 A3 2.02858 -0.00005 0.00000 -0.00014 -0.00014 2.02844 A4 2.06873 0.00004 0.00000 0.00013 0.00013 2.06886 A5 1.84548 0.00001 0.00000 0.00024 0.00024 1.84572 A6 1.86742 -0.00004 0.00000 -0.00003 -0.00003 1.86739 A7 2.10319 0.00002 0.00000 0.00022 0.00021 2.10340 A8 2.31840 0.00003 0.00000 -0.00023 -0.00023 2.31817 A9 1.42444 -0.00003 0.00000 -0.00066 -0.00066 1.42378 A10 2.54927 0.00003 0.00000 -0.00031 -0.00031 2.54896 A11 1.56819 0.00002 0.00000 -0.00030 -0.00030 1.56789 A12 2.20093 0.00000 0.00000 0.00081 0.00081 2.20173 A13 1.59198 0.00002 0.00000 0.00021 0.00021 1.59219 A14 1.56836 0.00003 0.00000 0.00025 0.00025 1.56861 A15 1.87753 0.00003 0.00000 0.00025 0.00025 1.87779 A16 1.73339 0.00002 0.00000 0.00031 0.00031 1.73370 A17 2.31783 0.00003 0.00000 0.00021 0.00021 2.31804 A18 2.08268 0.00002 0.00000 -0.00156 -0.00156 2.08112 A19 0.91817 -0.00002 0.00000 -0.00143 -0.00143 0.91675 A20 1.29164 -0.00001 0.00000 -0.00168 -0.00168 1.28996 A21 0.95437 0.00005 0.00000 0.00045 0.00045 0.95481 A22 0.86059 0.00002 0.00000 0.00007 0.00007 0.86066 A23 1.34966 0.00005 0.00000 0.00045 0.00045 1.35011 A24 0.84582 0.00001 0.00000 0.00006 0.00006 0.84588 A25 0.88510 0.00002 0.00000 0.00024 0.00024 0.88534 A26 0.98273 0.00002 0.00000 0.00000 0.00000 0.98273 A27 1.86739 -0.00004 0.00000 0.00001 0.00001 1.86740 A28 2.20102 0.00000 0.00000 0.00088 0.00088 2.20190 A29 1.59123 0.00003 0.00000 0.00012 0.00012 1.59135 A30 1.87729 0.00004 0.00000 0.00011 0.00011 1.87739 A31 1.56860 0.00003 0.00000 0.00018 0.00018 1.56878 A32 2.31761 0.00004 0.00000 -0.00007 -0.00007 2.31753 A33 1.73229 0.00003 0.00000 0.00038 0.00038 1.73267 A34 2.10307 0.00003 0.00000 0.00036 0.00035 2.10343 A35 2.31891 0.00003 0.00000 -0.00048 -0.00048 2.31843 A36 1.42455 -0.00003 0.00000 -0.00077 -0.00077 1.42378 A37 1.56913 0.00002 0.00000 -0.00031 -0.00031 1.56882 A38 2.55028 0.00003 0.00000 -0.00067 -0.00067 2.54961 A39 2.08243 0.00002 0.00000 -0.00185 -0.00185 2.08058 A40 1.29103 0.00000 0.00000 -0.00181 -0.00181 1.28921 A41 0.91881 -0.00002 0.00000 -0.00152 -0.00152 0.91728 A42 0.95438 0.00005 0.00000 0.00027 0.00027 0.95465 A43 0.86058 0.00002 0.00000 -0.00015 -0.00015 0.86043 A44 0.88505 0.00001 0.00000 -0.00004 -0.00004 0.88501 A45 0.84586 0.00002 0.00000 -0.00012 -0.00012 0.84574 A46 1.34963 0.00005 0.00000 0.00015 0.00015 1.34978 A47 0.98275 0.00001 0.00000 -0.00036 -0.00036 0.98239 A48 1.90269 0.00005 0.00000 0.00019 0.00019 1.90288 A49 2.35188 0.00001 0.00000 -0.00003 -0.00003 2.35185 A50 2.02858 -0.00005 0.00000 -0.00017 -0.00017 2.02841 A51 2.06878 0.00004 0.00000 0.00028 0.00028 2.06906 A52 1.84563 0.00001 0.00000 0.00000 0.00000 1.84563 A53 1.88453 -0.00001 0.00000 -0.00033 -0.00033 1.88420 A54 1.54977 -0.00002 0.00000 0.00010 0.00010 1.54987 A55 2.76000 -0.00004 0.00000 -0.00050 -0.00050 2.75949 A56 1.79233 -0.00001 0.00000 0.00060 0.00060 1.79293 A57 0.96932 -0.00001 0.00000 0.00010 0.00010 0.96942 A58 2.57624 -0.00003 0.00000 0.00035 0.00035 2.57659 A59 1.98188 -0.00001 0.00000 0.00005 0.00005 1.98192 A60 1.91829 0.00000 0.00000 0.00046 0.00046 1.91875 A61 1.90474 0.00004 0.00000 -0.00062 -0.00063 1.90412 A62 1.92081 -0.00001 0.00000 0.00026 0.00026 1.92107 A63 1.87748 -0.00003 0.00000 -0.00140 -0.00140 1.87609 A64 1.85589 0.00001 0.00000 0.00129 0.00129 1.85718 A65 1.55020 -0.00003 0.00000 -0.00042 -0.00042 1.54977 A66 2.75917 -0.00002 0.00000 0.00018 0.00018 2.75935 A67 1.79311 -0.00002 0.00000 -0.00001 -0.00001 1.79310 A68 2.57603 -0.00001 0.00000 0.00074 0.00074 2.57677 A69 0.96991 0.00000 0.00000 0.00007 0.00007 0.96998 A70 1.98206 -0.00002 0.00000 0.00002 0.00002 1.98208 A71 1.90446 0.00004 0.00000 -0.00052 -0.00052 1.90393 A72 1.91836 0.00001 0.00000 0.00048 0.00048 1.91884 A73 1.87656 -0.00001 0.00000 -0.00102 -0.00102 1.87554 A74 1.92111 -0.00001 0.00000 0.00011 0.00011 1.92122 A75 1.85655 0.00000 0.00000 0.00096 0.00096 1.85751 A76 0.87498 0.00002 0.00000 0.00016 0.00016 0.87514 A77 2.19832 -0.00001 0.00000 -0.00084 -0.00084 2.19747 A78 1.36820 -0.00003 0.00000 -0.00112 -0.00112 1.36708 A79 1.49567 0.00003 0.00000 0.00023 0.00023 1.49590 A80 2.15957 0.00001 0.00000 -0.00085 -0.00085 2.15872 A81 1.42464 0.00001 0.00000 -0.00026 -0.00026 1.42438 A82 2.09219 0.00004 0.00000 0.00078 0.00078 2.09297 A83 2.02924 -0.00001 0.00000 -0.00025 -0.00025 2.02898 A84 2.09375 -0.00003 0.00000 0.00020 0.00020 2.09394 A85 1.57313 -0.00002 0.00000 -0.00042 -0.00042 1.57272 A86 2.07259 0.00002 0.00000 -0.00054 -0.00054 2.07205 A87 2.06315 -0.00003 0.00000 0.00011 0.00011 2.06326 A88 2.10660 0.00003 0.00000 0.00052 0.00052 2.10712 A89 2.10087 -0.00001 0.00000 -0.00069 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-0.50813 D42 -0.95391 -0.00005 0.00000 -0.00036 -0.00036 -0.95427 D43 -0.51591 -0.00003 0.00000 -0.00011 -0.00011 -0.51602 D44 0.39239 0.00000 0.00000 -0.00020 -0.00020 0.39219 D45 -1.41691 0.00002 0.00000 0.00084 0.00084 -1.41607 D46 2.22007 0.00005 0.00000 -0.00176 -0.00177 2.21831 D47 0.95441 0.00005 0.00000 0.00036 0.00036 0.95477 D48 0.44627 0.00003 0.00000 0.00020 0.00020 0.44647 D49 0.00023 0.00000 0.00000 0.00009 0.00009 0.00032 D50 0.43823 0.00003 0.00000 0.00034 0.00034 0.43857 D51 1.34653 0.00005 0.00000 0.00026 0.00025 1.34679 D52 -1.86254 -0.00001 0.00000 0.00068 0.00068 -1.86186 D53 1.77444 0.00002 0.00000 -0.00192 -0.00193 1.77251 D54 0.50877 0.00003 0.00000 0.00020 0.00020 0.50897 D55 0.00063 0.00000 0.00000 0.00004 0.00004 0.00067 D56 -0.44540 -0.00003 0.00000 -0.00007 -0.00007 -0.44547 D57 -0.00741 0.00000 0.00000 0.00018 0.00018 -0.00723 D58 0.90089 0.00002 0.00000 0.00010 0.00010 0.90099 D59 -2.76315 -0.00004 0.00000 0.00036 0.00036 -2.76280 D60 0.87383 -0.00001 0.00000 -0.00225 -0.00225 0.87158 D61 -0.39184 0.00000 0.00000 -0.00012 -0.00012 -0.39196 D62 -0.89998 -0.00003 0.00000 -0.00029 -0.00029 -0.90026 D63 -1.34601 -0.00006 0.00000 -0.00039 -0.00039 -1.34640 D64 -0.90801 -0.00003 0.00000 -0.00015 -0.00015 -0.90816 D65 0.00029 -0.00001 0.00000 -0.00023 -0.00023 0.00006 D66 -1.85384 -0.00001 0.00000 0.00057 0.00057 -1.85327 D67 1.78314 0.00002 0.00000 -0.00203 -0.00203 1.78111 D68 0.51747 0.00003 0.00000 0.00010 0.00010 0.51757 D69 0.00934 0.00000 0.00000 -0.00007 -0.00007 0.00927 D70 -0.43670 -0.00003 0.00000 -0.00017 -0.00017 -0.43688 D71 0.00130 0.00000 0.00000 0.00007 0.00007 0.00137 D72 0.90960 0.00002 0.00000 -0.00001 -0.00001 0.90959 D73 -2.00286 0.00002 0.00000 0.00009 0.00009 -2.00278 D74 0.54336 -0.00001 0.00000 -0.00413 -0.00413 0.53923 D75 -0.00047 0.00000 0.00000 0.00016 0.00016 -0.00031 D76 2.54575 -0.00003 0.00000 -0.00406 -0.00406 2.54170 D77 -1.55327 -0.00002 0.00000 -0.00001 -0.00001 -1.55328 D78 0.99296 -0.00005 0.00000 -0.00423 -0.00423 0.98872 D79 -2.64316 0.00000 0.00000 0.00020 0.00020 -2.64296 D80 -0.09694 -0.00003 0.00000 -0.00402 -0.00402 -0.10095 D81 -1.87155 0.00004 0.00000 -0.00014 -0.00014 -1.87169 D82 0.31547 0.00002 0.00000 -0.00121 -0.00121 0.31426 D83 -0.00045 0.00000 0.00000 -0.00018 -0.00018 -0.00063 D84 2.18656 -0.00002 0.00000 -0.00124 -0.00124 2.18532 D85 2.31065 0.00003 0.00000 0.00023 0.00023 2.31088 D86 -1.78552 0.00001 0.00000 -0.00083 -0.00084 -1.78635 D87 1.59804 0.00000 0.00000 -0.00011 -0.00011 1.59793 D88 -2.49813 -0.00001 0.00000 -0.00117 -0.00117 -2.49931 D89 1.73759 0.00001 0.00000 0.00007 0.00007 1.73766 D90 -2.35858 0.00000 0.00000 -0.00099 -0.00099 -2.35958 D91 2.71343 0.00000 0.00000 -0.00032 -0.00032 2.71310 D92 -1.38275 -0.00002 0.00000 -0.00139 -0.00139 -1.38413 D93 0.00525 0.00001 0.00000 -0.00035 -0.00035 0.00489 D94 -3.12716 0.00003 0.00000 0.00072 0.00072 -3.12644 D95 2.68487 -0.00003 0.00000 0.00226 0.00226 2.68713 D96 -0.44753 0.00000 0.00000 0.00334 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D115 1.87058 -0.00004 0.00000 -0.00016 -0.00016 1.87042 D116 -0.31646 -0.00002 0.00000 0.00117 0.00117 -0.31529 D117 -2.31173 -0.00003 0.00000 -0.00047 -0.00047 -2.31221 D118 1.78441 -0.00001 0.00000 0.00085 0.00085 1.78526 D119 -1.59786 -0.00001 0.00000 -0.00019 -0.00019 -1.59804 D120 2.49829 0.00001 0.00000 0.00114 0.00114 2.49943 D121 -2.71322 0.00000 0.00000 0.00015 0.00015 -2.71307 D122 1.38293 0.00002 0.00000 0.00147 0.00147 1.38440 D123 -1.73731 -0.00002 0.00000 -0.00052 -0.00052 -1.73783 D124 2.35883 0.00000 0.00000 0.00080 0.00080 2.35964 D125 -0.00859 -0.00002 0.00000 0.00034 0.00034 -0.00825 D126 3.12573 -0.00004 0.00000 -0.00051 -0.00051 3.12522 D127 -0.92778 -0.00003 0.00000 -0.00041 -0.00041 -0.92819 D128 2.12205 0.00002 0.00000 0.00048 0.00048 2.12253 D129 1.47799 0.00001 0.00000 0.00038 0.00038 1.47837 D130 -0.59252 -0.00002 0.00000 0.00035 0.00035 -0.59217 D131 -2.71811 0.00001 0.00000 -0.00003 -0.00003 -2.71815 D132 -1.84806 0.00000 0.00000 0.00048 0.00048 -1.84757 D133 -2.49212 -0.00002 0.00000 0.00038 0.00038 -2.49173 D134 1.72056 -0.00005 0.00000 0.00035 0.00035 1.72091 D135 -0.40503 -0.00001 0.00000 -0.00004 -0.00004 -0.40507 D136 0.96689 -0.00001 0.00000 0.00088 0.00089 0.96778 D137 -0.96776 0.00002 0.00000 -0.00115 -0.00115 -0.96890 D138 0.00024 0.00000 0.00000 -0.00008 -0.00008 0.00016 D139 -0.32914 -0.00001 0.00000 0.00009 0.00009 -0.32905 D140 0.82474 -0.00003 0.00000 0.00052 0.00052 0.82527 D141 2.91769 -0.00002 0.00000 -0.00112 -0.00112 2.91657 D142 -1.33589 0.00000 0.00000 0.00000 0.00000 -1.33589 D143 0.32992 0.00001 0.00000 -0.00019 -0.00019 0.32973 D144 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D145 1.15441 -0.00001 0.00000 0.00042 0.00042 1.15483 D146 -3.03583 -0.00001 0.00000 -0.00123 -0.00123 -3.03705 D147 -1.00622 0.00001 0.00000 -0.00011 -0.00011 -1.00632 D148 -0.82425 0.00002 0.00000 -0.00062 -0.00062 -0.82487 D149 -1.15363 0.00001 0.00000 -0.00045 -0.00045 -1.15408 D150 0.00025 -0.00001 0.00000 -0.00001 -0.00001 0.00024 D151 2.09320 0.00000 0.00000 -0.00166 -0.00166 2.09154 D152 -2.16038 0.00002 0.00000 -0.00054 -0.00054 -2.16092 D153 1.33581 0.00000 0.00000 0.00011 0.00011 1.33592 D154 1.00642 -0.00001 0.00000 0.00028 0.00028 1.00670 D155 2.16030 -0.00003 0.00000 0.00072 0.00072 2.16102 D156 -2.02993 -0.00002 0.00000 -0.00093 -0.00093 -2.03087 D157 -0.00033 0.00000 0.00000 0.00019 0.00019 -0.00014 D158 -2.91845 0.00003 0.00000 0.00156 0.00156 -2.91688 D159 3.03535 0.00002 0.00000 0.00173 0.00173 3.03709 D160 -2.09395 0.00001 0.00000 0.00217 0.00217 -2.09178 D161 -0.00100 0.00001 0.00000 0.00052 0.00052 -0.00048 D162 2.02861 0.00004 0.00000 0.00164 0.00164 2.03025 D163 1.13785 -0.00003 0.00000 0.00050 0.00050 1.13835 D164 -0.56399 -0.00002 0.00000 0.00148 0.00148 -0.56251 D165 2.96526 -0.00001 0.00000 0.00016 0.00016 2.96542 D166 -1.02083 -0.00002 0.00000 -0.00034 -0.00034 -1.02117 D167 -2.72267 -0.00001 0.00000 0.00064 0.00064 -2.72203 D168 0.80658 0.00000 0.00000 -0.00068 -0.00068 0.80590 D169 -3.03574 -0.00001 0.00000 -0.00123 -0.00123 -3.03697 D170 1.54561 0.00001 0.00000 -0.00025 -0.00025 1.54536 D171 -1.20833 0.00001 0.00000 -0.00157 -0.00157 -1.20990 D172 -1.13754 0.00004 0.00000 0.00005 0.00005 -1.13749 D173 0.56361 0.00003 0.00000 -0.00147 -0.00147 0.56214 D174 -2.96572 0.00002 0.00000 0.00054 0.00054 -2.96518 D175 3.03694 0.00001 0.00000 0.00140 0.00140 3.03834 D176 -1.54510 0.00000 0.00000 -0.00012 -0.00012 -1.54522 D177 1.20875 -0.00001 0.00000 0.00190 0.00189 1.21065 D178 1.02160 0.00002 0.00000 0.00077 0.00077 1.02237 D179 2.72274 0.00001 0.00000 -0.00074 -0.00075 2.72200 D180 -0.80659 0.00000 0.00000 0.00127 0.00127 -0.80532 D181 1.59187 -0.00004 0.00000 0.00010 0.00010 1.59198 D182 -1.38068 -0.00002 0.00000 0.00062 0.00062 -1.38006 D183 1.19965 -0.00001 0.00000 0.00040 0.00040 1.20005 D184 -1.77291 0.00001 0.00000 0.00092 0.00092 -1.77199 D185 -0.58940 -0.00002 0.00000 0.00159 0.00159 -0.58780 D186 2.72124 0.00000 0.00000 0.00211 0.00211 2.72334 D187 2.95431 -0.00001 0.00000 -0.00040 -0.00040 2.95390 D188 -0.01825 0.00001 0.00000 0.00011 0.00011 -0.01813 D189 0.00024 0.00000 0.00000 0.00009 0.00009 0.00033 D190 0.80936 -0.00003 0.00000 0.00075 0.00075 0.81011 D191 -2.16366 -0.00001 0.00000 0.00117 0.00117 -2.16248 D192 -0.80906 0.00003 0.00000 -0.00075 -0.00075 -0.80981 D193 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D194 -2.97296 0.00002 0.00000 0.00033 0.00033 -2.97262 D195 2.16407 0.00001 0.00000 -0.00114 -0.00114 2.16292 D196 2.97319 -0.00002 0.00000 -0.00049 -0.00049 2.97271 D197 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D198 -1.59210 0.00004 0.00000 -0.00054 -0.00054 -1.59264 D199 -1.19879 0.00001 0.00000 -0.00075 -0.00075 -1.19954 D200 0.58950 0.00001 0.00000 -0.00150 -0.00150 0.58800 D201 -2.95412 0.00002 0.00000 -0.00021 -0.00021 -2.95434 D202 1.38035 0.00002 0.00000 -0.00109 -0.00109 1.37926 D203 1.77366 -0.00001 0.00000 -0.00130 -0.00130 1.77236 D204 -2.72123 -0.00001 0.00000 -0.00205 -0.00205 -2.72329 D205 0.01833 -0.00001 0.00000 -0.00077 -0.00077 0.01756 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003461 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-1.420999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466300 1.140131 -0.256460 2 6 0 0.271215 0.704665 -1.031062 3 6 0 0.271860 -0.703810 -1.031671 4 6 0 1.467088 -1.138853 -0.257149 5 8 0 2.158254 0.000755 0.199517 6 1 0 -0.154268 1.349525 -1.804118 7 1 0 -0.153089 -1.348528 -1.805109 8 8 0 1.951718 -2.218729 0.040582 9 8 0 1.950331 2.220183 0.041601 10 6 0 -2.403785 0.761561 -0.500565 11 6 0 -2.403876 -0.761346 -0.501555 12 6 0 -1.299579 -1.357818 0.302402 13 6 0 -0.833481 -0.699924 1.438457 14 6 0 -0.833262 0.697175 1.439295 15 6 0 -1.299144 1.356643 0.303963 16 1 0 -2.362325 1.144986 -1.554721 17 1 0 -3.375265 -1.129820 -0.067088 18 1 0 -1.150757 -2.444846 0.195486 19 1 0 -0.330377 -1.256299 2.243879 20 1 0 -0.329894 1.252431 2.245326 21 1 0 -1.150279 2.443848 0.198655 22 1 0 -2.362608 -1.143479 -1.556136 23 1 0 -3.375244 1.129767 -0.066126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489250 0.000000 3 C 2.329755 1.408476 0.000000 4 C 2.278984 2.329723 1.489200 0.000000 5 O 1.408863 2.360239 2.360237 1.408886 0.000000 6 H 2.250629 1.092930 2.234826 3.348721 3.343874 7 H 3.348755 2.234902 1.092908 2.250582 3.343860 8 O 3.406730 3.538184 2.503323 1.220509 2.234732 9 O 1.220508 2.503364 3.538208 3.406743 2.234733 10 C 3.896211 2.727689 3.096524 4.319083 4.677728 11 C 4.319021 3.096074 2.728350 3.896999 4.678176 12 C 3.768576 2.915366 2.162614 2.831164 3.716574 13 C 3.398167 3.048236 2.706164 2.891427 3.313065 14 C 2.891329 2.706028 3.047906 3.397135 3.312283 15 C 2.829953 2.161804 2.915037 3.767543 3.715231 16 H 4.042756 2.720962 3.260454 4.643707 4.982194 17 H 5.350635 4.194211 3.796502 4.846090 5.654124 18 H 4.461536 3.666857 2.561437 2.960339 4.114673 19 H 3.901618 3.864263 3.375968 3.082176 3.457294 20 H 3.081860 3.375811 3.863638 3.899969 3.455852 21 H 2.958597 2.560783 3.666598 4.460282 4.112797 22 H 4.643767 3.260118 2.721910 4.044003 4.982950 23 H 4.845295 3.795850 4.194717 5.350823 5.653746 6 7 8 9 10 6 H 0.000000 7 H 2.698054 0.000000 8 O 4.535475 2.931559 0.000000 9 O 2.931563 4.535462 4.438913 0.000000 10 C 2.665573 3.349618 5.305221 4.623835 0.000000 11 C 3.348609 2.666472 4.624832 5.305059 1.522907 12 C 3.616473 2.399193 3.373522 4.840664 2.521070 13 C 3.895621 3.377030 3.466721 4.269407 2.891643 14 C 3.377325 3.895342 4.267904 3.467202 2.496747 15 C 2.398916 3.616569 4.839500 3.372480 1.490509 16 H 2.231491 3.340813 5.698293 4.722636 1.122488 17 H 4.420323 3.667556 5.438204 6.292560 2.170023 18 H 4.403255 2.489906 3.114559 5.603831 3.512208 19 H 4.817428 4.053916 3.314927 4.705059 3.987825 20 H 4.054414 4.816874 4.702723 3.315475 3.475902 21 H 2.490117 4.403587 5.602410 3.112632 2.211396 22 H 3.339661 2.232936 4.724307 5.698108 2.178326 23 H 3.666551 4.421344 6.292880 5.437128 1.126075 11 12 13 14 15 11 C 0.000000 12 C 1.490502 0.000000 13 C 2.496709 1.393087 0.000000 14 C 2.891541 2.394363 1.397099 0.000000 15 C 2.520946 2.714462 2.394449 1.393170 0.000000 16 H 2.178299 3.292775 3.834081 3.391564 2.151711 17 H 1.126114 2.120608 2.985321 3.474030 3.260438 18 H 2.211412 1.102364 2.165731 3.394136 3.805930 19 H 3.475886 2.172324 1.100623 2.171706 3.395475 20 H 3.987738 3.395386 2.171711 1.100625 2.172371 21 H 3.512131 3.806011 3.394227 2.165769 1.102391 22 H 1.122440 2.151775 3.391542 3.833995 3.292649 23 H 2.170129 3.260718 3.474493 2.985817 2.120998 16 17 18 19 20 16 H 0.000000 17 H 2.900664 0.000000 18 H 4.173489 2.597435 0.000000 19 H 4.931972 3.824645 2.506308 0.000000 20 H 4.310764 4.505182 4.306451 2.508731 0.000000 21 H 2.496082 4.218091 4.888695 4.306538 2.506266 22 H 2.288466 1.800813 2.496060 4.310778 4.931879 23 H 1.800598 2.259588 4.218369 4.505625 3.825182 21 22 23 21 H 0.000000 22 H 4.173482 0.000000 23 H 2.597573 2.900553 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 1.466841 1.139453 -0.243148 2 6 0 0.277158 0.704333 -1.026213 3 6 0 0.277252 -0.704143 -1.026596 4 6 0 1.466735 -1.139531 -0.243472 5 8 0 2.155065 -0.000122 0.217948 6 1 0 -0.142528 1.349236 -1.802396 7 1 0 -0.142406 -1.348817 -1.802953 8 8 0 1.948796 -2.219551 0.057889 9 8 0 1.949153 2.219362 0.058200 10 6 0 -2.401547 0.762365 -0.514881 11 6 0 -2.402231 -0.760541 -0.515632 12 6 0 -1.303951 -1.357319 0.296301 13 6 0 -0.845735 -0.699427 1.435558 14 6 0 -0.844971 0.697672 1.436178 15 6 0 -1.302457 1.357142 0.297438 16 1 0 -2.352393 1.145606 -1.568774 17 1 0 -3.376850 -1.128565 -0.088069 18 1 0 -1.154797 -2.444422 0.190623 19 1 0 -0.348626 -1.255870 2.244647 20 1 0 -0.347165 1.252860 2.245703 21 1 0 -1.152414 2.444271 0.193027 22 1 0 -2.353569 -1.142860 -1.569831 23 1 0 -3.375945 1.131023 -0.087463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579641 0.8582662 0.6510517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6408167293 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=899243. SCF Done: E(RAM1) = -0.515045267412E-01 A.U. after 12 cycles Convg = 0.4953D-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 -0.000033415 0.000012099 -0.000110773 2 6 -0.000049142 0.000058349 0.000038262 3 6 -0.000095484 -0.000055078 0.000056516 4 6 -0.000039590 -0.000027509 -0.000090313 5 8 0.000004299 -0.000001940 0.000062134 6 1 0.000024499 0.000000216 -0.000017864 7 1 0.000011642 0.000003128 -0.000015874 8 8 0.000071472 -0.000139675 0.000041627 9 8 0.000062819 0.000141966 0.000049114 10 6 0.000013343 0.000022560 -0.000118862 11 6 -0.000021320 -0.000034918 -0.000036593 12 6 0.000012799 0.000005738 0.000004243 13 6 0.000005263 -0.000090217 0.000006872 14 6 -0.000012701 0.000125557 -0.000029496 15 6 -0.000027697 0.000002786 0.000084027 16 1 0.000005867 -0.000007458 0.000001403 17 1 0.000000354 0.000010361 0.000018028 18 1 0.000022307 0.000005355 -0.000008100 19 1 0.000001504 -0.000007874 0.000008331 20 1 -0.000004416 0.000007033 0.000009126 21 1 0.000026631 -0.000016521 -0.000007493 22 1 0.000008742 0.000000090 -0.000007561 23 1 0.000012225 -0.000014048 0.000063246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141966 RMS 0.000048531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162536 RMS 0.000017492 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 --- -0.02581 0.00193 0.00676 0.00828 0.00927 Eigenvalues --- 0.01382 0.01388 0.01800 0.01813 0.02113 Eigenvalues --- 0.02339 0.02376 0.02517 0.03089 0.03352 Eigenvalues --- 0.03581 0.03682 0.03912 0.04100 0.04275 Eigenvalues --- 0.04443 0.04850 0.04861 0.05191 0.05770 Eigenvalues --- 0.06413 0.06642 0.07075 0.07314 0.07882 Eigenvalues --- 0.08038 0.08522 0.09087 0.09104 0.10638 Eigenvalues --- 0.12085 0.12669 0.12744 0.14687 0.15337 Eigenvalues --- 0.15913 0.17429 0.17635 0.22445 0.22489 Eigenvalues --- 0.25038 0.25454 0.25595 0.26378 0.27171 Eigenvalues --- 0.27406 0.30907 0.30919 0.31168 0.31799 Eigenvalues --- 0.33590 0.33609 0.36727 0.40687 0.44129 Eigenvalues --- 0.55650 0.95316 0.99073 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R21 1 0.31190 0.30564 0.21837 0.21116 0.18268 R4 R25 R23 D200 D185 1 0.18028 0.13591 0.13450 -0.12419 0.12280 RFO step: Lambda0=5.279569400D-09 Lambda=-4.71635176D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018354 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81427 0.00002 0.00000 0.00004 0.00004 2.81431 R2 2.66236 0.00009 0.00000 0.00028 0.00028 2.66264 R3 2.30643 0.00016 0.00000 0.00021 0.00021 2.30664 R4 5.34784 0.00001 0.00000 0.00057 0.00057 5.34840 R5 2.66163 0.00010 0.00000 0.00008 0.00008 2.66171 R6 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R7 5.15459 -0.00001 0.00000 0.00028 0.00028 5.15487 R8 5.11365 0.00000 0.00000 0.00023 0.00023 5.11388 R9 4.08522 0.00000 0.00000 0.00056 0.00056 4.08578 R10 5.14187 -0.00001 0.00000 0.00131 0.00131 5.14318 R11 4.83918 -0.00001 0.00000 0.00018 0.00018 4.83936 R12 2.81418 0.00003 0.00000 0.00008 0.00008 2.81426 R13 2.06530 0.00001 0.00000 0.00000 0.00000 2.06530 R14 5.15583 -0.00001 0.00000 0.00019 0.00019 5.15603 R15 4.08675 -0.00001 0.00000 0.00006 0.00006 4.08681 R16 5.11391 0.00000 0.00000 0.00006 0.00006 5.11397 R17 4.84041 -0.00001 0.00000 -0.00020 -0.00020 4.84021 R18 5.14366 -0.00001 0.00000 0.00095 0.00095 5.14461 R19 2.66241 0.00009 0.00000 0.00024 0.00024 2.66265 R20 2.30643 0.00016 0.00000 0.00021 0.00021 2.30664 R21 5.35012 0.00000 0.00000 0.00020 0.00020 5.35033 R22 5.03720 0.00000 0.00000 0.00013 0.00013 5.03733 R23 4.53329 0.00001 0.00000 0.00036 0.00036 4.53366 R24 5.03890 0.00000 0.00000 -0.00008 -0.00008 5.03882 R25 4.53382 0.00000 0.00000 -0.00010 -0.00010 4.53372 R26 2.87788 0.00003 0.00000 0.00019 0.00019 2.87807 R27 2.81665 0.00002 0.00000 0.00004 0.00004 2.81670 R28 2.12120 0.00000 0.00000 -0.00014 -0.00014 2.12106 R29 2.12797 0.00001 0.00000 0.00008 0.00008 2.12805 R30 2.81664 0.00001 0.00000 0.00004 0.00004 2.81668 R31 2.12805 0.00000 0.00000 0.00004 0.00004 2.12809 R32 2.12110 0.00000 0.00000 -0.00009 -0.00009 2.12101 R33 2.63255 0.00001 0.00000 -0.00004 -0.00004 2.63251 R34 2.08317 0.00000 0.00000 -0.00002 -0.00002 2.08315 R35 2.64014 0.00011 0.00000 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0.00010 0.00010 -0.31519 D117 -2.31221 0.00001 0.00000 0.00016 0.00016 -2.31205 D118 1.78526 0.00000 0.00000 0.00013 0.00013 1.78540 D119 -1.59804 0.00001 0.00000 0.00001 0.00001 -1.59803 D120 2.49943 0.00000 0.00000 -0.00001 -0.00001 2.49941 D121 -2.71307 0.00000 0.00000 -0.00001 -0.00001 -2.71308 D122 1.38440 -0.00001 0.00000 -0.00003 -0.00003 1.38437 D123 -1.73783 0.00001 0.00000 -0.00003 -0.00003 -1.73787 D124 2.35964 0.00000 0.00000 -0.00006 -0.00006 2.35958 D125 -0.00825 -0.00002 0.00000 -0.00019 -0.00019 -0.00844 D126 3.12522 -0.00001 0.00000 0.00005 0.00005 3.12527 D127 -0.92819 0.00000 0.00000 -0.00007 -0.00007 -0.92826 D128 2.12253 -0.00002 0.00000 -0.00012 -0.00012 2.12242 D129 1.47837 -0.00001 0.00000 0.00004 0.00004 1.47841 D130 -0.59217 -0.00001 0.00000 -0.00001 -0.00001 -0.59218 D131 -2.71815 -0.00001 0.00000 -0.00008 -0.00008 -2.71823 D132 -1.84757 -0.00001 0.00000 -0.00015 -0.00015 -1.84772 D133 -2.49173 0.00000 0.00000 0.00001 0.00001 -2.49173 D134 1.72091 0.00000 0.00000 -0.00004 -0.00004 1.72087 D135 -0.40507 0.00000 0.00000 -0.00012 -0.00012 -0.40518 D136 0.96778 0.00000 0.00000 0.00007 0.00007 0.96785 D137 -0.96890 0.00000 0.00000 0.00007 0.00007 -0.96884 D138 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D139 -0.32905 0.00000 0.00000 0.00001 0.00001 -0.32905 D140 0.82527 0.00000 0.00000 -0.00002 -0.00002 0.82525 D141 2.91657 0.00000 0.00000 -0.00081 -0.00081 2.91576 D142 -1.33589 0.00000 0.00000 -0.00037 -0.00037 -1.33627 D143 0.32973 0.00000 0.00000 0.00000 0.00000 0.32973 D144 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00051 D145 1.15483 0.00000 0.00000 -0.00003 -0.00003 1.15480 D146 -3.03705 0.00000 0.00000 -0.00082 -0.00082 -3.03787 D147 -1.00632 0.00000 0.00000 -0.00039 -0.00039 -1.00671 D148 -0.82487 -0.00001 0.00000 -0.00009 -0.00009 -0.82495 D149 -1.15408 -0.00001 0.00000 -0.00009 -0.00009 -1.15417 D150 0.00024 -0.00001 0.00000 -0.00011 -0.00011 0.00012 D151 2.09154 -0.00001 0.00000 -0.00091 -0.00091 2.09063 D152 -2.16092 -0.00001 0.00000 -0.00047 -0.00047 -2.16139 D153 1.33592 0.00000 0.00000 0.00053 0.00053 1.33645 D154 1.00670 0.00000 0.00000 0.00053 0.00053 1.00723 D155 2.16102 0.00000 0.00000 0.00050 0.00050 2.16152 D156 -2.03087 0.00000 0.00000 -0.00029 -0.00029 -2.03115 D157 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 D158 -2.91688 0.00001 0.00000 0.00123 0.00123 -2.91566 D159 3.03709 0.00001 0.00000 0.00122 0.00122 3.03831 D160 -2.09178 0.00001 0.00000 0.00120 0.00120 -2.09058 D161 -0.00048 0.00001 0.00000 0.00041 0.00041 -0.00007 D162 2.03025 0.00001 0.00000 0.00084 0.00084 2.03109 D163 1.13835 0.00001 0.00000 0.00007 0.00007 1.13842 D164 -0.56251 0.00000 0.00000 0.00015 0.00015 -0.56236 D165 2.96542 0.00000 0.00000 -0.00022 -0.00022 2.96520 D166 -1.02117 0.00000 0.00000 -0.00050 -0.00050 -1.02168 D167 -2.72203 0.00000 0.00000 -0.00043 -0.00043 -2.72246 D168 0.80590 -0.00001 0.00000 -0.00080 -0.00080 0.80510 D169 -3.03697 0.00000 0.00000 -0.00105 -0.00105 -3.03803 D170 1.54536 0.00000 0.00000 -0.00098 -0.00098 1.54438 D171 -1.20990 -0.00001 0.00000 -0.00135 -0.00135 -1.21125 D172 -1.13749 -0.00001 0.00000 -0.00010 -0.00010 -1.13759 D173 0.56214 0.00000 0.00000 0.00004 0.00004 0.56218 D174 -2.96518 0.00000 0.00000 0.00012 0.00012 -2.96506 D175 3.03834 0.00000 0.00000 0.00074 0.00074 3.03908 D176 -1.54522 0.00000 0.00000 0.00088 0.00088 -1.54434 D177 1.21065 0.00000 0.00000 0.00097 0.00097 1.21161 D178 1.02237 0.00000 0.00000 0.00028 0.00028 1.02265 D179 2.72200 0.00000 0.00000 0.00042 0.00042 2.72242 D180 -0.80532 0.00000 0.00000 0.00051 0.00051 -0.80481 D181 1.59198 0.00001 0.00000 0.00009 0.00009 1.59206 D182 -1.38006 0.00001 0.00000 0.00000 0.00000 -1.38006 D183 1.20005 0.00000 0.00000 -0.00001 -0.00001 1.20004 D184 -1.77199 0.00000 0.00000 -0.00010 -0.00010 -1.77209 D185 -0.58780 0.00000 0.00000 -0.00001 -0.00001 -0.58782 D186 2.72334 0.00000 0.00000 -0.00010 -0.00010 2.72324 D187 2.95390 0.00000 0.00000 -0.00010 -0.00010 2.95381 D188 -0.01813 0.00000 0.00000 -0.00019 -0.00019 -0.01832 D189 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D190 0.81011 0.00000 0.00000 0.00007 0.00007 0.81018 D191 -2.16248 -0.00001 0.00000 -0.00002 -0.00002 -2.16250 D192 -0.80981 0.00000 0.00000 -0.00005 -0.00005 -0.80986 D193 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D194 -2.97262 0.00000 0.00000 -0.00004 -0.00004 -2.97267 D195 2.16292 0.00000 0.00000 0.00005 0.00005 2.16297 D196 2.97271 0.00000 0.00000 0.00014 0.00014 2.97285 D197 0.00011 0.00000 0.00000 0.00005 0.00005 0.00016 D198 -1.59264 0.00000 0.00000 0.00004 0.00004 -1.59260 D199 -1.19954 0.00000 0.00000 0.00005 0.00005 -1.19949 D200 0.58800 -0.00001 0.00000 -0.00013 -0.00013 0.58787 D201 -2.95434 0.00000 0.00000 0.00027 0.00027 -2.95406 D202 1.37926 0.00000 0.00000 0.00013 0.00013 1.37939 D203 1.77236 0.00000 0.00000 0.00014 0.00014 1.77250 D204 -2.72329 0.00000 0.00000 -0.00004 -0.00004 -2.72332 D205 0.01756 0.00001 0.00000 0.00036 0.00036 0.01793 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.331853D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4893 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4089 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0002 ! ! R4 R(1,15) 2.83 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,10) 2.7277 -DE/DX = 0.0 ! ! R8 R(2,14) 2.706 -DE/DX = 0.0 ! ! R9 R(2,15) 2.1618 -DE/DX = 0.0 ! ! R10 R(2,16) 2.721 -DE/DX = 0.0 ! ! R11 R(2,21) 2.5608 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R13 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R14 R(3,11) 2.7284 -DE/DX = 0.0 ! ! R15 R(3,12) 2.1626 -DE/DX = 0.0 ! ! R16 R(3,13) 2.7062 -DE/DX = 0.0 ! ! R17 R(3,18) 2.5614 -DE/DX = 0.0 ! ! R18 R(3,22) 2.7219 -DE/DX = 0.0 ! ! R19 R(4,5) 1.4089 -DE/DX = 0.0001 ! ! R20 R(4,8) 1.2205 -DE/DX = 0.0002 ! ! R21 R(4,12) 2.8312 -DE/DX = 0.0 ! ! R22 R(6,10) 2.6656 -DE/DX = 0.0 ! ! R23 R(6,15) 2.3989 -DE/DX = 0.0 ! ! R24 R(7,11) 2.6665 -DE/DX = 0.0 ! ! R25 R(7,12) 2.3992 -DE/DX = 0.0 ! ! R26 R(10,11) 1.5229 -DE/DX = 0.0 ! ! R27 R(10,15) 1.4905 -DE/DX = 0.0 ! ! R28 R(10,16) 1.1225 -DE/DX = 0.0 ! ! R29 R(10,23) 1.1261 -DE/DX = 0.0 ! ! R30 R(11,12) 1.4905 -DE/DX = 0.0 ! ! R31 R(11,17) 1.1261 -DE/DX = 0.0 ! ! R32 R(11,22) 1.1224 -DE/DX = 0.0 ! ! R33 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R34 R(12,18) 1.1024 -DE/DX = 0.0 ! ! R35 R(13,14) 1.3971 -DE/DX = 0.0001 ! ! R36 R(13,19) 1.1006 -DE/DX = 0.0 ! ! R37 R(14,15) 1.3932 -DE/DX = 0.0 ! ! R38 R(14,20) 1.1006 -DE/DX = 0.0 ! ! R39 R(15,21) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0258 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.7507 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.2211 -DE/DX = 0.0 ! ! A4 A(5,1,15) 118.5371 -DE/DX = 0.0 ! ! A5 A(9,1,15) 105.7522 -DE/DX = 0.0 ! ! A6 A(1,2,3) 106.9935 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.516 -DE/DX = 0.0 ! ! A8 A(1,2,10) 132.8215 -DE/DX = 0.0 ! ! A9 A(1,2,14) 81.5766 -DE/DX = 0.0 ! ! A10 A(1,2,16) 146.0447 -DE/DX = 0.0 ! ! A11 A(1,2,21) 89.8334 -DE/DX = 0.0 ! ! A12 A(3,2,6) 126.1499 -DE/DX = 0.0 ! ! A13 A(3,2,10) 91.2258 -DE/DX = 0.0 ! ! A14 A(3,2,14) 89.8747 -DE/DX = 0.0 ! ! A15 A(3,2,15) 107.5892 -DE/DX = 0.0 ! ! A16 A(3,2,16) 99.3338 -DE/DX = 0.0 ! ! A17 A(3,2,21) 132.8142 -DE/DX = 0.0 ! ! A18 A(6,2,14) 119.2394 -DE/DX = 0.0 ! ! A19 A(6,2,16) 52.5257 -DE/DX = 0.0 ! ! A20 A(6,2,21) 73.9091 -DE/DX = 0.0 ! ! A21 A(10,2,14) 54.7068 -DE/DX = 0.0 ! ! A22 A(10,2,21) 49.312 -DE/DX = 0.0 ! ! A23 A(14,2,16) 77.3556 -DE/DX = 0.0 ! ! A24 A(14,2,21) 48.4651 -DE/DX = 0.0 ! ! A25 A(15,2,16) 50.7262 -DE/DX = 0.0 ! ! A26 A(16,2,21) 56.3062 -DE/DX = 0.0 ! ! A27 A(2,3,4) 106.9941 -DE/DX = 0.0 ! ! A28 A(2,3,7) 126.1597 -DE/DX = 0.0 ! ! A29 A(2,3,11) 91.1778 -DE/DX = 0.0 ! ! A30 A(2,3,12) 107.5667 -DE/DX = 0.0 ! ! A31 A(2,3,13) 89.8844 -DE/DX = 0.0 ! ! A32 A(2,3,18) 132.785 -DE/DX = 0.0 ! ! A33 A(2,3,22) 99.2748 -DE/DX = 0.0 ! ! A34 A(4,3,7) 120.5175 -DE/DX = 0.0 ! ! A35 A(4,3,11) 132.8363 -DE/DX = 0.0 ! ! A36 A(4,3,13) 81.5766 -DE/DX = 0.0 ! ! A37 A(4,3,18) 89.8869 -DE/DX = 0.0 ! ! A38 A(4,3,22) 146.0822 -DE/DX = 0.0 ! ! A39 A(7,3,13) 119.2087 -DE/DX = 0.0 ! ! A40 A(7,3,18) 73.8666 -DE/DX = 0.0 ! ! A41 A(7,3,22) 52.5564 -DE/DX = 0.0 ! ! A42 A(11,3,13) 54.6972 -DE/DX = 0.0 ! ! A43 A(11,3,18) 49.2993 -DE/DX = 0.0 ! ! A44 A(12,3,22) 50.7073 -DE/DX = 0.0 ! ! A45 A(13,3,18) 48.4571 -DE/DX = 0.0 ! ! A46 A(13,3,22) 77.3366 -DE/DX = 0.0 ! ! A47 A(18,3,22) 56.2867 -DE/DX = 0.0 ! ! A48 A(3,4,5) 109.0272 -DE/DX = 0.0 ! ! A49 A(3,4,8) 134.7513 -DE/DX = 0.0 ! ! A50 A(5,4,8) 116.2192 -DE/DX = 0.0 ! ! A51 A(5,4,12) 118.5482 -DE/DX = 0.0 ! ! A52 A(8,4,12) 105.7466 -DE/DX = 0.0 ! ! A53 A(1,5,4) 107.9569 -DE/DX = 0.0 ! ! A54 A(2,10,11) 88.8009 -DE/DX = 0.0 ! ! A55 A(2,10,23) 158.1073 -DE/DX = 0.0 ! ! A56 A(6,10,11) 102.7272 -DE/DX = 0.0 ! ! A57 A(6,10,16) 55.5436 -DE/DX = 0.0 ! ! A58 A(6,10,23) 147.6275 -DE/DX = 0.0 ! ! A59 A(11,10,15) 113.5558 -DE/DX = 0.0 ! ! A60 A(11,10,16) 109.9364 -DE/DX = 0.0 ! ! A61 A(11,10,23) 109.0978 -DE/DX = 0.0 ! ! A62 A(15,10,16) 110.0694 -DE/DX = 0.0 ! ! A63 A(15,10,23) 107.4918 -DE/DX = 0.0 ! ! A64 A(16,10,23) 106.4086 -DE/DX = 0.0 ! ! A65 A(3,11,10) 88.7955 -DE/DX = 0.0 ! ! A66 A(3,11,17) 158.0992 -DE/DX = 0.0 ! ! A67 A(7,11,10) 102.7371 -DE/DX = 0.0 ! ! A68 A(7,11,17) 147.6382 -DE/DX = 0.0 ! ! A69 A(7,11,22) 55.5756 -DE/DX = 0.0 ! ! A70 A(10,11,12) 113.5649 -DE/DX = 0.0 ! ! A71 A(10,11,17) 109.0874 -DE/DX = 0.0 ! ! A72 A(10,11,22) 109.9413 -DE/DX = 0.0 ! ! A73 A(12,11,17) 107.4605 -DE/DX = 0.0 ! ! A74 A(12,11,22) 110.0778 -DE/DX = 0.0 ! ! A75 A(17,11,22) 106.4275 -DE/DX = 0.0 ! ! A76 A(4,12,7) 50.1418 -DE/DX = 0.0 ! ! A77 A(4,12,11) 125.9059 -DE/DX = 0.0 ! ! A78 A(4,12,13) 78.328 -DE/DX = 0.0 ! ! A79 A(4,12,18) 85.7085 -DE/DX = 0.0 ! ! A80 A(7,12,13) 123.6858 -DE/DX = 0.0 ! ! A81 A(7,12,18) 81.6111 -DE/DX = 0.0 ! ! A82 A(11,12,13) 119.9183 -DE/DX = 0.0 ! ! A83 A(11,12,18) 116.2522 -DE/DX = 0.0 ! ! A84 A(13,12,18) 119.9742 -DE/DX = 0.0 ! ! A85 A(3,13,14) 90.11 -DE/DX = 0.0 ! ! A86 A(3,13,19) 118.7198 -DE/DX = 0.0 ! ! A87 A(12,13,14) 118.2161 -DE/DX = 0.0 ! ! A88 A(12,13,19) 120.729 -DE/DX = 0.0 ! ! A89 A(14,13,19) 120.3312 -DE/DX = 0.0 ! ! A90 A(2,14,13) 90.1309 -DE/DX = 0.0 ! ! A91 A(2,14,20) 118.7177 -DE/DX = 0.0 ! ! A92 A(13,14,15) 118.2173 -DE/DX = 0.0 ! ! A93 A(13,14,20) 120.3316 -DE/DX = 0.0 ! ! A94 A(15,14,20) 120.7263 -DE/DX = 0.0 ! ! A95 A(1,15,6) 50.162 -DE/DX = 0.0 ! ! A96 A(1,15,10) 125.9292 -DE/DX = 0.0 ! ! A97 A(1,15,14) 78.3686 -DE/DX = 0.0 ! ! A98 A(1,15,21) 85.6744 -DE/DX = 0.0 ! ! A99 A(6,15,14) 123.7197 -DE/DX = 0.0 ! ! A100 A(6,15,21) 81.6357 -DE/DX = 0.0 ! ! A101 A(10,15,14) 119.9151 -DE/DX = 0.0 ! ! A102 A(10,15,21) 116.2484 -DE/DX = 0.0 ! ! A103 A(14,15,21) 119.9687 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.3068 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -153.9621 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) 107.9759 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) 86.9668 -DE/DX = 0.0 ! ! D5 D(5,1,2,16) 138.9351 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) 134.909 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 179.0943 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 25.439 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) -72.623 -DE/DX = 0.0 ! ! D10 D(9,1,2,14) -93.6321 -DE/DX = 0.0 ! ! D11 D(9,1,2,16) -41.6638 -DE/DX = 0.0 ! ! D12 D(9,1,2,21) -45.6898 -DE/DX = 0.0 ! ! D13 D(2,1,5,4) 0.4823 -DE/DX = 0.0 ! ! D14 D(9,1,5,4) -179.0436 -DE/DX = 0.0 ! ! D15 D(15,1,5,4) 53.2006 -DE/DX = 0.0 ! ! D16 D(5,1,15,6) -121.6191 -DE/DX = 0.0 ! ! D17 D(5,1,15,10) -84.7967 -DE/DX = 0.0 ! ! D18 D(5,1,15,14) 33.8654 -DE/DX = 0.0 ! ! D19 D(5,1,15,21) 155.6702 -DE/DX = 0.0 ! ! D20 D(9,1,15,6) 105.8527 -DE/DX = 0.0 ! ! D21 D(9,1,15,10) 142.6752 -DE/DX = 0.0 ! ! D22 D(9,1,15,14) -98.6628 -DE/DX = 0.0 ! ! D23 D(9,1,15,21) 23.142 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) 0.0157 -DE/DX = 0.0 ! ! D25 D(1,2,3,7) -151.7501 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) 135.8545 -DE/DX = 0.0 ! ! D27 D(1,2,3,12) 106.731 -DE/DX = 0.0 ! ! D28 D(1,2,3,13) 81.1689 -DE/DX = 0.0 ! ! D29 D(1,2,3,18) 106.2784 -DE/DX = 0.0 ! ! D30 D(1,2,3,22) 158.3155 -DE/DX = 0.0 ! ! D31 D(6,2,3,4) 151.7569 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) -0.0088 -DE/DX = 0.0 ! ! D33 D(6,2,3,11) -72.4043 -DE/DX = 0.0 ! ! D34 D(6,2,3,12) -101.5278 -DE/DX = 0.0 ! ! D35 D(6,2,3,13) -127.0899 -DE/DX = 0.0 ! ! D36 D(6,2,3,18) -101.9803 -DE/DX = 0.0 ! ! D37 D(6,2,3,22) -49.9432 -DE/DX = 0.0 ! ! D38 D(10,2,3,4) -135.8288 -DE/DX = 0.0 ! ! D39 D(10,2,3,7) 72.4055 -DE/DX = 0.0 ! ! D40 D(10,2,3,11) 0.01 -DE/DX = 0.0 ! ! D41 D(10,2,3,12) -29.1134 -DE/DX = 0.0 ! ! D42 D(10,2,3,13) -54.6756 -DE/DX = 0.0 ! ! D43 D(10,2,3,18) -29.566 -DE/DX = 0.0 ! ! D44 D(10,2,3,22) 22.4711 -DE/DX = 0.0 ! ! D45 D(14,2,3,4) -81.1346 -DE/DX = 0.0 ! ! D46 D(14,2,3,7) 127.0997 -DE/DX = 0.0 ! ! D47 D(14,2,3,11) 54.7042 -DE/DX = 0.0 ! ! D48 D(14,2,3,12) 25.5807 -DE/DX = 0.0 ! ! D49 D(14,2,3,13) 0.0186 -DE/DX = 0.0 ! ! D50 D(14,2,3,18) 25.1282 -DE/DX = 0.0 ! ! D51 D(14,2,3,22) 77.1652 -DE/DX = 0.0 ! ! D52 D(15,2,3,4) -106.677 -DE/DX = 0.0 ! ! D53 D(15,2,3,7) 101.5573 -DE/DX = 0.0 ! ! D54 D(15,2,3,11) 29.1619 -DE/DX = 0.0 ! ! D55 D(15,2,3,12) 0.0384 -DE/DX = 0.0 ! ! D56 D(15,2,3,13) -25.5237 -DE/DX = 0.0 ! ! D57 D(15,2,3,18) -0.4142 -DE/DX = 0.0 ! ! D58 D(15,2,3,22) 51.6229 -DE/DX = 0.0 ! ! D59 D(16,2,3,4) -158.2965 -DE/DX = 0.0 ! ! D60 D(16,2,3,7) 49.9378 -DE/DX = 0.0 ! ! D61 D(16,2,3,11) -22.4577 -DE/DX = 0.0 ! ! D62 D(16,2,3,12) -51.5812 -DE/DX = 0.0 ! ! D63 D(16,2,3,13) -77.1433 -DE/DX = 0.0 ! ! D64 D(16,2,3,18) -52.0337 -DE/DX = 0.0 ! ! D65 D(16,2,3,22) 0.0033 -DE/DX = 0.0 ! ! D66 D(21,2,3,4) -106.1844 -DE/DX = 0.0 ! ! D67 D(21,2,3,7) 102.0499 -DE/DX = 0.0 ! ! D68 D(21,2,3,11) 29.6545 -DE/DX = 0.0 ! ! D69 D(21,2,3,12) 0.531 -DE/DX = 0.0 ! ! D70 D(21,2,3,13) -25.0311 -DE/DX = 0.0 ! ! D71 D(21,2,3,18) 0.0784 -DE/DX = 0.0 ! ! D72 D(21,2,3,22) 52.1155 -DE/DX = 0.0 ! ! D73 D(1,2,10,11) -114.7506 -DE/DX = 0.0 ! ! D74 D(1,2,10,23) 30.8958 -DE/DX = 0.0 ! ! D75 D(3,2,10,11) -0.018 -DE/DX = 0.0 ! ! D76 D(3,2,10,23) 145.6284 -DE/DX = 0.0 ! ! D77 D(14,2,10,11) -88.9967 -DE/DX = 0.0 ! ! D78 D(14,2,10,23) 56.6498 -DE/DX = 0.0 ! ! D79 D(21,2,10,11) -151.4306 -DE/DX = 0.0 ! ! D80 D(21,2,10,23) -5.7842 -DE/DX = 0.0 ! ! D81 D(1,2,14,13) -107.2401 -DE/DX = 0.0 ! ! D82 D(1,2,14,20) 18.0056 -DE/DX = 0.0 ! ! D83 D(3,2,14,13) -0.0361 -DE/DX = 0.0 ! ! D84 D(3,2,14,20) 125.2097 -DE/DX = 0.0 ! ! D85 D(6,2,14,13) 132.4037 -DE/DX = 0.0 ! ! D86 D(6,2,14,20) -102.3506 -DE/DX = 0.0 ! ! D87 D(10,2,14,13) 91.5545 -DE/DX = 0.0 ! ! D88 D(10,2,14,20) -143.1998 -DE/DX = 0.0 ! ! D89 D(16,2,14,13) 99.5604 -DE/DX = 0.0 ! ! D90 D(16,2,14,20) -135.1939 -DE/DX = 0.0 ! ! D91 D(21,2,14,13) 155.4493 -DE/DX = 0.0 ! ! D92 D(21,2,14,20) -79.305 -DE/DX = 0.0 ! ! D93 D(2,3,4,5) 0.2803 -DE/DX = 0.0 ! ! D94 D(2,3,4,8) -179.1315 -DE/DX = 0.0 ! ! D95 D(7,3,4,5) 153.9612 -DE/DX = 0.0 ! ! D96 D(7,3,4,8) -25.4506 -DE/DX = 0.0 ! ! D97 D(11,3,4,5) -107.9402 -DE/DX = 0.0 ! ! D98 D(11,3,4,8) 72.6479 -DE/DX = 0.0 ! ! D99 D(13,3,4,5) -87.0034 -DE/DX = 0.0 ! ! D100 D(13,3,4,8) 93.5847 -DE/DX = 0.0 ! ! D101 D(18,3,4,5) -134.927 -DE/DX = 0.0 ! ! D102 D(18,3,4,8) 45.6612 -DE/DX = 0.0 ! ! D103 D(22,3,4,5) -138.8784 -DE/DX = 0.0 ! ! D104 D(22,3,4,8) 41.7097 -DE/DX = 0.0 ! ! D105 D(2,3,11,10) -0.018 -DE/DX = 0.0 ! ! D106 D(2,3,11,17) -145.5655 -DE/DX = 0.0 ! ! D107 D(4,3,11,10) 114.6727 -DE/DX = 0.0 ! ! D108 D(4,3,11,17) -30.8748 -DE/DX = 0.0 ! ! D109 D(13,3,11,10) 89.0061 -DE/DX = 0.0 ! ! D110 D(13,3,11,17) -56.5414 -DE/DX = 0.0 ! ! D111 D(18,3,11,10) 151.4395 -DE/DX = 0.0 ! ! D112 D(18,3,11,17) 5.8919 -DE/DX = 0.0 ! ! D113 D(2,3,13,14) -0.0361 -DE/DX = 0.0 ! ! D114 D(2,3,13,19) -125.2682 -DE/DX = 0.0 ! ! D115 D(4,3,13,14) 107.1671 -DE/DX = 0.0 ! ! D116 D(4,3,13,19) -18.065 -DE/DX = 0.0 ! ! D117 D(7,3,13,14) -132.4797 -DE/DX = 0.0 ! ! D118 D(7,3,13,19) 102.2881 -DE/DX = 0.0 ! ! D119 D(11,3,13,14) -91.5612 -DE/DX = 0.0 ! ! D120 D(11,3,13,19) 143.2067 -DE/DX = 0.0 ! ! D121 D(18,3,13,14) -155.4474 -DE/DX = 0.0 ! ! D122 D(18,3,13,19) 79.3205 -DE/DX = 0.0 ! ! D123 D(22,3,13,14) -99.5706 -DE/DX = 0.0 ! ! D124 D(22,3,13,19) 135.1973 -DE/DX = 0.0 ! ! D125 D(3,4,5,1) -0.4725 -DE/DX = 0.0 ! ! D126 D(8,4,5,1) 179.0619 -DE/DX = 0.0 ! ! D127 D(12,4,5,1) -53.1813 -DE/DX = 0.0 ! ! D128 D(5,4,12,7) 121.612 -DE/DX = 0.0 ! ! D129 D(5,4,12,11) 84.7044 -DE/DX = 0.0 ! ! D130 D(5,4,12,13) -33.9289 -DE/DX = 0.0 ! ! D131 D(5,4,12,18) -155.7384 -DE/DX = 0.0 ! ! D132 D(8,4,12,7) -105.8582 -DE/DX = 0.0 ! ! D133 D(8,4,12,11) -142.7658 -DE/DX = 0.0 ! ! D134 D(8,4,12,13) 98.6008 -DE/DX = 0.0 ! ! D135 D(8,4,12,18) -23.2086 -DE/DX = 0.0 ! ! D136 D(2,6,10,15) 55.4494 -DE/DX = 0.0 ! ! D137 D(3,7,11,12) -55.5141 -DE/DX = 0.0 ! ! D138 D(2,10,11,3) 0.0093 -DE/DX = 0.0 ! ! D139 D(2,10,11,7) -18.8534 -DE/DX = 0.0 ! ! D140 D(2,10,11,12) 47.2843 -DE/DX = 0.0 ! ! D141 D(2,10,11,17) 167.1069 -DE/DX = 0.0 ! ! D142 D(2,10,11,22) -76.5409 -DE/DX = 0.0 ! ! D143 D(6,10,11,3) 18.8921 -DE/DX = 0.0 ! ! D144 D(6,10,11,7) 0.0294 -DE/DX = 0.0 ! ! D145 D(6,10,11,12) 66.167 -DE/DX = 0.0 ! ! D146 D(6,10,11,17) -174.0103 -DE/DX = 0.0 ! ! D147 D(6,10,11,22) -57.6581 -DE/DX = 0.0 ! ! D148 D(15,10,11,3) -47.2613 -DE/DX = 0.0 ! ! D149 D(15,10,11,7) -66.124 -DE/DX = 0.0 ! ! D150 D(15,10,11,12) 0.0137 -DE/DX = 0.0 ! ! D151 D(15,10,11,17) 119.8363 -DE/DX = 0.0 ! ! D152 D(15,10,11,22) -123.8115 -DE/DX = 0.0 ! ! D153 D(16,10,11,3) 76.5424 -DE/DX = 0.0 ! ! D154 D(16,10,11,7) 57.6797 -DE/DX = 0.0 ! ! D155 D(16,10,11,12) 123.8174 -DE/DX = 0.0 ! ! D156 D(16,10,11,17) -116.36 -DE/DX = 0.0 ! ! D157 D(16,10,11,22) -0.0078 -DE/DX = 0.0 ! ! D158 D(23,10,11,3) -167.1251 -DE/DX = 0.0 ! ! D159 D(23,10,11,7) 174.0122 -DE/DX = 0.0 ! ! D160 D(23,10,11,12) -119.8501 -DE/DX = 0.0 ! ! D161 D(23,10,11,17) -0.0275 -DE/DX = 0.0 ! ! D162 D(23,10,11,22) 116.3247 -DE/DX = 0.0 ! ! D163 D(11,10,15,1) 65.2224 -DE/DX = 0.0 ! ! D164 D(11,10,15,14) -32.2294 -DE/DX = 0.0 ! ! D165 D(11,10,15,21) 169.9061 -DE/DX = 0.0 ! ! D166 D(16,10,15,1) -58.5089 -DE/DX = 0.0 ! ! D167 D(16,10,15,14) -155.9607 -DE/DX = 0.0 ! ! D168 D(16,10,15,21) 46.1748 -DE/DX = 0.0 ! ! D169 D(23,10,15,1) -174.0058 -DE/DX = 0.0 ! ! D170 D(23,10,15,14) 88.5424 -DE/DX = 0.0 ! ! D171 D(23,10,15,21) -69.3221 -DE/DX = 0.0 ! ! D172 D(10,11,12,4) -65.1734 -DE/DX = 0.0 ! ! D173 D(10,11,12,13) 32.2081 -DE/DX = 0.0 ! ! D174 D(10,11,12,18) -169.8924 -DE/DX = 0.0 ! ! D175 D(17,11,12,4) 174.0839 -DE/DX = 0.0 ! ! D176 D(17,11,12,13) -88.5346 -DE/DX = 0.0 ! ! D177 D(17,11,12,18) 69.3649 -DE/DX = 0.0 ! ! D178 D(22,11,12,4) 58.5775 -DE/DX = 0.0 ! ! D179 D(22,11,12,13) 155.959 -DE/DX = 0.0 ! ! D180 D(22,11,12,18) -46.1415 -DE/DX = 0.0 ! ! D181 D(4,12,13,14) 91.2135 -DE/DX = 0.0 ! ! D182 D(4,12,13,19) -79.0717 -DE/DX = 0.0 ! ! D183 D(7,12,13,14) 68.7579 -DE/DX = 0.0 ! ! D184 D(7,12,13,19) -101.5273 -DE/DX = 0.0 ! ! D185 D(11,12,13,14) -33.6787 -DE/DX = 0.0 ! ! D186 D(11,12,13,19) 156.0361 -DE/DX = 0.0 ! ! D187 D(18,12,13,14) 169.2462 -DE/DX = 0.0 ! ! D188 D(18,12,13,19) -1.039 -DE/DX = 0.0 ! ! D189 D(3,13,14,2) 0.0188 -DE/DX = 0.0 ! ! D190 D(3,13,14,15) 46.4159 -DE/DX = 0.0 ! ! D191 D(3,13,14,20) -123.9012 -DE/DX = 0.0 ! ! D192 D(12,13,14,2) -46.3988 -DE/DX = 0.0 ! ! D193 D(12,13,14,15) -0.0016 -DE/DX = 0.0 ! ! D194 D(12,13,14,20) -170.3188 -DE/DX = 0.0 ! ! D195 D(19,13,14,2) 123.9264 -DE/DX = 0.0 ! ! D196 D(19,13,14,15) 170.3236 -DE/DX = 0.0 ! ! D197 D(19,13,14,20) 0.0065 -DE/DX = 0.0 ! ! D198 D(13,14,15,1) -91.2517 -DE/DX = 0.0 ! ! D199 D(13,14,15,6) -68.7284 -DE/DX = 0.0 ! ! D200 D(13,14,15,10) 33.6898 -DE/DX = 0.0 ! ! D201 D(13,14,15,21) -169.271 -DE/DX = 0.0 ! ! D202 D(20,14,15,1) 79.0256 -DE/DX = 0.0 ! ! D203 D(20,14,15,6) 101.5489 -DE/DX = 0.0 ! ! D204 D(20,14,15,10) -156.0329 -DE/DX = 0.0 ! ! D205 D(20,14,15,21) 1.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466300 1.140131 -0.256460 2 6 0 0.271215 0.704665 -1.031062 3 6 0 0.271860 -0.703810 -1.031671 4 6 0 1.467088 -1.138853 -0.257149 5 8 0 2.158254 0.000755 0.199517 6 1 0 -0.154268 1.349525 -1.804118 7 1 0 -0.153089 -1.348528 -1.805109 8 8 0 1.951718 -2.218729 0.040582 9 8 0 1.950331 2.220183 0.041601 10 6 0 -2.403785 0.761561 -0.500565 11 6 0 -2.403876 -0.761346 -0.501555 12 6 0 -1.299579 -1.357818 0.302402 13 6 0 -0.833481 -0.699924 1.438457 14 6 0 -0.833262 0.697175 1.439295 15 6 0 -1.299144 1.356643 0.303963 16 1 0 -2.362325 1.144986 -1.554721 17 1 0 -3.375265 -1.129820 -0.067088 18 1 0 -1.150757 -2.444846 0.195486 19 1 0 -0.330377 -1.256299 2.243879 20 1 0 -0.329894 1.252431 2.245326 21 1 0 -1.150279 2.443848 0.198655 22 1 0 -2.362608 -1.143479 -1.556136 23 1 0 -3.375244 1.129767 -0.066126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489250 0.000000 3 C 2.329755 1.408476 0.000000 4 C 2.278984 2.329723 1.489200 0.000000 5 O 1.408863 2.360239 2.360237 1.408886 0.000000 6 H 2.250629 1.092930 2.234826 3.348721 3.343874 7 H 3.348755 2.234902 1.092908 2.250582 3.343860 8 O 3.406730 3.538184 2.503323 1.220509 2.234732 9 O 1.220508 2.503364 3.538208 3.406743 2.234733 10 C 3.896211 2.727689 3.096524 4.319083 4.677728 11 C 4.319021 3.096074 2.728350 3.896999 4.678176 12 C 3.768576 2.915366 2.162614 2.831164 3.716574 13 C 3.398167 3.048236 2.706164 2.891427 3.313065 14 C 2.891329 2.706028 3.047906 3.397135 3.312283 15 C 2.829953 2.161804 2.915037 3.767543 3.715231 16 H 4.042756 2.720962 3.260454 4.643707 4.982194 17 H 5.350635 4.194211 3.796502 4.846090 5.654124 18 H 4.461536 3.666857 2.561437 2.960339 4.114673 19 H 3.901618 3.864263 3.375968 3.082176 3.457294 20 H 3.081860 3.375811 3.863638 3.899969 3.455852 21 H 2.958597 2.560783 3.666598 4.460282 4.112797 22 H 4.643767 3.260118 2.721910 4.044003 4.982950 23 H 4.845295 3.795850 4.194717 5.350823 5.653746 6 7 8 9 10 6 H 0.000000 7 H 2.698054 0.000000 8 O 4.535475 2.931559 0.000000 9 O 2.931563 4.535462 4.438913 0.000000 10 C 2.665573 3.349618 5.305221 4.623835 0.000000 11 C 3.348609 2.666472 4.624832 5.305059 1.522907 12 C 3.616473 2.399193 3.373522 4.840664 2.521070 13 C 3.895621 3.377030 3.466721 4.269407 2.891643 14 C 3.377325 3.895342 4.267904 3.467202 2.496747 15 C 2.398916 3.616569 4.839500 3.372480 1.490509 16 H 2.231491 3.340813 5.698293 4.722636 1.122488 17 H 4.420323 3.667556 5.438204 6.292560 2.170023 18 H 4.403255 2.489906 3.114559 5.603831 3.512208 19 H 4.817428 4.053916 3.314927 4.705059 3.987825 20 H 4.054414 4.816874 4.702723 3.315475 3.475902 21 H 2.490117 4.403587 5.602410 3.112632 2.211396 22 H 3.339661 2.232936 4.724307 5.698108 2.178326 23 H 3.666551 4.421344 6.292880 5.437128 1.126075 11 12 13 14 15 11 C 0.000000 12 C 1.490502 0.000000 13 C 2.496709 1.393087 0.000000 14 C 2.891541 2.394363 1.397099 0.000000 15 C 2.520946 2.714462 2.394449 1.393170 0.000000 16 H 2.178299 3.292775 3.834081 3.391564 2.151711 17 H 1.126114 2.120608 2.985321 3.474030 3.260438 18 H 2.211412 1.102364 2.165731 3.394136 3.805930 19 H 3.475886 2.172324 1.100623 2.171706 3.395475 20 H 3.987738 3.395386 2.171711 1.100625 2.172371 21 H 3.512131 3.806011 3.394227 2.165769 1.102391 22 H 1.122440 2.151775 3.391542 3.833995 3.292649 23 H 2.170129 3.260718 3.474493 2.985817 2.120998 16 17 18 19 20 16 H 0.000000 17 H 2.900664 0.000000 18 H 4.173489 2.597435 0.000000 19 H 4.931972 3.824645 2.506308 0.000000 20 H 4.310764 4.505182 4.306451 2.508731 0.000000 21 H 2.496082 4.218091 4.888695 4.306538 2.506266 22 H 2.288466 1.800813 2.496060 4.310778 4.931879 23 H 1.800598 2.259588 4.218369 4.505625 3.825182 21 22 23 21 H 0.000000 22 H 4.173482 0.000000 23 H 2.597573 2.900553 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 1.466841 1.139453 -0.243148 2 6 0 0.277158 0.704333 -1.026213 3 6 0 0.277252 -0.704143 -1.026596 4 6 0 1.466735 -1.139531 -0.243472 5 8 0 2.155065 -0.000122 0.217948 6 1 0 -0.142528 1.349236 -1.802396 7 1 0 -0.142406 -1.348817 -1.802953 8 8 0 1.948796 -2.219551 0.057889 9 8 0 1.949153 2.219362 0.058200 10 6 0 -2.401547 0.762365 -0.514881 11 6 0 -2.402231 -0.760541 -0.515632 12 6 0 -1.303951 -1.357319 0.296301 13 6 0 -0.845735 -0.699427 1.435558 14 6 0 -0.844971 0.697672 1.436178 15 6 0 -1.302457 1.357142 0.297438 16 1 0 -2.352393 1.145606 -1.568774 17 1 0 -3.376850 -1.128565 -0.088069 18 1 0 -1.154797 -2.444422 0.190623 19 1 0 -0.348626 -1.255870 2.244647 20 1 0 -0.347165 1.252860 2.245703 21 1 0 -1.152414 2.444271 0.193027 22 1 0 -2.353569 -1.142860 -1.569831 23 1 0 -3.375945 1.131023 -0.087463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579641 0.8582662 0.6510517 ********************************************************************** 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 -- -1.55285 -1.45889 -1.44120 -1.36651 -1.22987 Alpha occ. eigenvalues -- -1.19324 -1.18302 -0.96997 -0.89292 -0.87037 Alpha occ. eigenvalues -- -0.83223 -0.81049 -0.68080 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64371 -0.62922 -0.60026 -0.58565 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54619 -0.54055 -0.52975 -0.52509 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45831 -0.45298 -0.44569 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03565 -0.02016 0.02871 0.05604 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10662 0.11415 0.11629 Alpha virt. eigenvalues -- 0.11751 0.12818 0.13412 0.13822 0.14167 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15077 0.15204 0.15541 Alpha virt. eigenvalues -- 0.15825 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678872 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258579 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826706 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265290 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265288 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140073 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083262 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150437 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150349 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909961 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900605 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861281 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.847279 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861277 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900605 Mulliken atomic charges: 1 1 C 0.321098 2 C -0.206785 3 C -0.207079 4 C 0.321128 5 O -0.258579 6 H 0.173278 7 H 0.173294 8 O -0.265290 9 O -0.265288 10 C -0.140039 11 C -0.140073 12 C -0.083262 13 C -0.150437 14 C -0.150349 15 C -0.083422 16 H 0.090039 17 H 0.099395 18 H 0.138719 19 H 0.152721 20 H 0.152717 21 H 0.138723 22 H 0.090095 23 H 0.099395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321098 2 C -0.033508 3 C -0.033784 4 C 0.321128 5 O -0.258579 8 O -0.265290 9 O -0.265288 10 C 0.049394 11 C 0.049417 12 C 0.055458 13 C 0.002284 14 C 0.002368 15 C 0.055301 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0004 Z= -1.9271 Tot= 6.1660 N-N= 4.686408167293D+02 E-N=-8.394833965065D+02 KE=-4.711783235962D+01 1|1|UNPC-CHWS-280|FTS|RAM1|ZDO|C10H10O3|LL4010|03-Dec-2012|0||# opt=(t s,modredundant,noeigen) freq am1 geom=connectivity||Title Card Require d||0,1|C,1.4663002596,1.1401311112,-0.2564602854|C,0.2712154751,0.7046 650222,-1.0310616072|C,0.2718602877,-0.7038103988,-1.0316712719|C,1.46 70880393,-1.1388525619,-0.2571486022|O,2.158254379,0.0007547614,0.1995 167926|H,-0.1542676233,1.3495251005,-1.8041182777|H,-0.1530894692,-1.3 485282279,-1.8051085672|O,1.9517178,-2.2187293972,0.0405818912|O,1.950 3310769,2.2201831273,0.0416013044|C,-2.4037846576,0.7615609755,-0.5005 646607|C,-2.4038755196,-0.7613456014,-0.5015549229|C,-1.2995791718,-1. 3578184888,0.3024020591|C,-0.8334805319,-0.699924488,1.4384565851|C,-0 .833261664,0.6971746168,1.439295325|C,-1.2991439409,1.3566428565,0.303 9630877|H,-2.3623246644,1.1449864736,-1.5547213761|H,-3.3752650812,-1. 1298204784,-0.0670877007|H,-1.1507571801,-2.444845525,0.195485725|H,-0 .3303765775,-1.2562992586,2.2438788319|H,-0.329893777,1.2524309239,2.2 453263754|H,-1.1502792827,2.4438480304,0.1986551059|H,-2.3626079735,-1 .1434794546,-1.5561363423|H,-3.3752442029,1.1297668813,-0.0661264689|| Version=EM64W-G09RevC.01|State=1-A|HF=-0.0515045|RMSD=4.953e-009|RMSF= 4.853e-005|Dipole=-2.3097393,-0.0006391,-0.7416865|PG=C01 [X(C10H10O3) ]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:09:11 2012. 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; Structure from the checkpoint file: C:\G09W\Scratch\Gau-4664.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4663002596,1.1401311112,-0.2564602854 C,0,0.2712154751,0.7046650222,-1.0310616072 C,0,0.2718602877,-0.7038103988,-1.0316712719 C,0,1.4670880393,-1.1388525619,-0.2571486022 O,0,2.158254379,0.0007547614,0.1995167926 H,0,-0.1542676233,1.3495251005,-1.8041182777 H,0,-0.1530894692,-1.3485282279,-1.8051085672 O,0,1.9517178,-2.2187293972,0.0405818912 O,0,1.9503310769,2.2201831273,0.0416013044 C,0,-2.4037846576,0.7615609755,-0.5005646607 C,0,-2.4038755196,-0.7613456014,-0.5015549229 C,0,-1.2995791718,-1.3578184888,0.3024020591 C,0,-0.8334805319,-0.699924488,1.4384565851 C,0,-0.833261664,0.6971746168,1.439295325 C,0,-1.2991439409,1.3566428565,0.3039630877 H,0,-2.3623246644,1.1449864736,-1.5547213761 H,0,-3.3752650812,-1.1298204784,-0.0670877007 H,0,-1.1507571801,-2.444845525,0.195485725 H,0,-0.3303765775,-1.2562992586,2.2438788319 H,0,-0.329893777,1.2524309239,2.2453263754 H,0,-1.1502792827,2.4438480304,0.1986551059 H,0,-2.3626079735,-1.1434794546,-1.5561363423 H,0,-3.3752442029,1.1297668813,-0.0661264689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4893 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.83 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.7277 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.706 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.1618 calculate D2E/DX2 analytically ! ! R10 R(2,16) 2.721 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.5608 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.7284 calculate D2E/DX2 analytically ! ! R15 R(3,12) 2.1626 calculate D2E/DX2 analytically ! ! R16 R(3,13) 2.7062 calculate D2E/DX2 analytically ! ! R17 R(3,18) 2.5614 calculate D2E/DX2 analytically ! ! R18 R(3,22) 2.7219 calculate D2E/DX2 analytically ! ! R19 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R20 R(4,8) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(4,12) 2.8312 calculate D2E/DX2 analytically ! ! R22 R(6,10) 2.6656 calculate D2E/DX2 analytically ! ! R23 R(6,15) 2.3989 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.6665 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.3992 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.5229 calculate D2E/DX2 analytically ! ! R27 R(10,15) 1.4905 calculate D2E/DX2 analytically ! ! R28 R(10,16) 1.1225 calculate D2E/DX2 analytically ! ! R29 R(10,23) 1.1261 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.4905 calculate D2E/DX2 analytically ! ! R31 R(11,17) 1.1261 calculate D2E/DX2 analytically ! ! R32 R(11,22) 1.1224 calculate D2E/DX2 analytically ! ! R33 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R34 R(12,18) 1.1024 calculate D2E/DX2 analytically ! ! R35 R(13,14) 1.3971 calculate D2E/DX2 analytically ! ! R36 R(13,19) 1.1006 calculate D2E/DX2 analytically ! ! R37 R(14,15) 1.3932 calculate D2E/DX2 analytically ! ! R38 R(14,20) 1.1006 calculate D2E/DX2 analytically ! ! R39 R(15,21) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0258 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.7507 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.2211 calculate D2E/DX2 analytically ! ! A4 A(5,1,15) 118.5371 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 105.7522 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 106.9935 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.516 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 132.8215 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 81.5766 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 146.0447 calculate D2E/DX2 analytically ! ! A11 A(1,2,21) 89.8334 calculate D2E/DX2 analytically ! ! A12 A(3,2,6) 126.1499 calculate D2E/DX2 analytically ! ! A13 A(3,2,10) 91.2258 calculate D2E/DX2 analytically ! ! A14 A(3,2,14) 89.8747 calculate D2E/DX2 analytically ! ! A15 A(3,2,15) 107.5892 calculate D2E/DX2 analytically ! ! A16 A(3,2,16) 99.3338 calculate D2E/DX2 analytically ! ! A17 A(3,2,21) 132.8142 calculate D2E/DX2 analytically ! ! A18 A(6,2,14) 119.2394 calculate D2E/DX2 analytically ! ! A19 A(6,2,16) 52.5257 calculate D2E/DX2 analytically ! ! A20 A(6,2,21) 73.9091 calculate D2E/DX2 analytically ! ! A21 A(10,2,14) 54.7068 calculate D2E/DX2 analytically ! ! A22 A(10,2,21) 49.312 calculate D2E/DX2 analytically ! ! A23 A(14,2,16) 77.3556 calculate D2E/DX2 analytically ! ! A24 A(14,2,21) 48.4651 calculate D2E/DX2 analytically ! ! A25 A(15,2,16) 50.7262 calculate D2E/DX2 analytically ! ! A26 A(16,2,21) 56.3062 calculate D2E/DX2 analytically ! ! A27 A(2,3,4) 106.9941 calculate D2E/DX2 analytically ! ! A28 A(2,3,7) 126.1597 calculate D2E/DX2 analytically ! ! A29 A(2,3,11) 91.1778 calculate D2E/DX2 analytically ! ! A30 A(2,3,12) 107.5667 calculate D2E/DX2 analytically ! ! A31 A(2,3,13) 89.8844 calculate D2E/DX2 analytically ! ! A32 A(2,3,18) 132.785 calculate D2E/DX2 analytically ! ! A33 A(2,3,22) 99.2748 calculate D2E/DX2 analytically ! ! A34 A(4,3,7) 120.5175 calculate D2E/DX2 analytically ! ! A35 A(4,3,11) 132.8363 calculate D2E/DX2 analytically ! ! A36 A(4,3,13) 81.5766 calculate D2E/DX2 analytically ! ! A37 A(4,3,18) 89.8869 calculate D2E/DX2 analytically ! ! A38 A(4,3,22) 146.0822 calculate D2E/DX2 analytically ! ! A39 A(7,3,13) 119.2087 calculate D2E/DX2 analytically ! ! A40 A(7,3,18) 73.8666 calculate D2E/DX2 analytically ! ! A41 A(7,3,22) 52.5564 calculate D2E/DX2 analytically ! ! A42 A(11,3,13) 54.6972 calculate D2E/DX2 analytically ! ! A43 A(11,3,18) 49.2993 calculate D2E/DX2 analytically ! ! A44 A(12,3,22) 50.7073 calculate D2E/DX2 analytically ! ! A45 A(13,3,18) 48.4571 calculate D2E/DX2 analytically ! ! A46 A(13,3,22) 77.3366 calculate D2E/DX2 analytically ! ! A47 A(18,3,22) 56.2867 calculate D2E/DX2 analytically ! ! A48 A(3,4,5) 109.0272 calculate D2E/DX2 analytically ! ! A49 A(3,4,8) 134.7513 calculate D2E/DX2 analytically ! ! A50 A(5,4,8) 116.2192 calculate D2E/DX2 analytically ! ! A51 A(5,4,12) 118.5482 calculate D2E/DX2 analytically ! ! A52 A(8,4,12) 105.7466 calculate D2E/DX2 analytically ! ! A53 A(1,5,4) 107.9569 calculate D2E/DX2 analytically ! ! A54 A(2,10,11) 88.8009 calculate D2E/DX2 analytically ! ! A55 A(2,10,23) 158.1073 calculate D2E/DX2 analytically ! ! A56 A(6,10,11) 102.7272 calculate D2E/DX2 analytically ! ! A57 A(6,10,16) 55.5436 calculate D2E/DX2 analytically ! ! A58 A(6,10,23) 147.6275 calculate D2E/DX2 analytically ! ! A59 A(11,10,15) 113.5558 calculate D2E/DX2 analytically ! ! A60 A(11,10,16) 109.9364 calculate D2E/DX2 analytically ! ! A61 A(11,10,23) 109.0978 calculate D2E/DX2 analytically ! ! A62 A(15,10,16) 110.0694 calculate D2E/DX2 analytically ! ! A63 A(15,10,23) 107.4918 calculate D2E/DX2 analytically ! ! A64 A(16,10,23) 106.4086 calculate D2E/DX2 analytically ! ! A65 A(3,11,10) 88.7955 calculate D2E/DX2 analytically ! ! A66 A(3,11,17) 158.0992 calculate D2E/DX2 analytically ! ! A67 A(7,11,10) 102.7371 calculate D2E/DX2 analytically ! ! A68 A(7,11,17) 147.6382 calculate D2E/DX2 analytically ! ! A69 A(7,11,22) 55.5756 calculate D2E/DX2 analytically ! ! A70 A(10,11,12) 113.5649 calculate D2E/DX2 analytically ! ! A71 A(10,11,17) 109.0874 calculate D2E/DX2 analytically ! ! A72 A(10,11,22) 109.9413 calculate D2E/DX2 analytically ! ! A73 A(12,11,17) 107.4605 calculate D2E/DX2 analytically ! ! A74 A(12,11,22) 110.0778 calculate D2E/DX2 analytically ! ! A75 A(17,11,22) 106.4275 calculate D2E/DX2 analytically ! ! A76 A(4,12,7) 50.1418 calculate D2E/DX2 analytically ! ! A77 A(4,12,11) 125.9059 calculate D2E/DX2 analytically ! ! A78 A(4,12,13) 78.328 calculate D2E/DX2 analytically ! ! A79 A(4,12,18) 85.7085 calculate D2E/DX2 analytically ! ! A80 A(7,12,13) 123.6858 calculate D2E/DX2 analytically ! ! A81 A(7,12,18) 81.6111 calculate D2E/DX2 analytically ! ! A82 A(11,12,13) 119.9183 calculate D2E/DX2 analytically ! ! A83 A(11,12,18) 116.2522 calculate D2E/DX2 analytically ! ! A84 A(13,12,18) 119.9742 calculate D2E/DX2 analytically ! ! A85 A(3,13,14) 90.11 calculate D2E/DX2 analytically ! ! A86 A(3,13,19) 118.7198 calculate D2E/DX2 analytically ! ! A87 A(12,13,14) 118.2161 calculate D2E/DX2 analytically ! ! A88 A(12,13,19) 120.729 calculate D2E/DX2 analytically ! ! A89 A(14,13,19) 120.3312 calculate D2E/DX2 analytically ! ! A90 A(2,14,13) 90.1309 calculate D2E/DX2 analytically ! ! A91 A(2,14,20) 118.7177 calculate D2E/DX2 analytically ! ! A92 A(13,14,15) 118.2173 calculate D2E/DX2 analytically ! ! A93 A(13,14,20) 120.3316 calculate D2E/DX2 analytically ! ! A94 A(15,14,20) 120.7263 calculate D2E/DX2 analytically ! ! A95 A(1,15,6) 50.162 calculate D2E/DX2 analytically ! ! A96 A(1,15,10) 125.9292 calculate D2E/DX2 analytically ! ! A97 A(1,15,14) 78.3686 calculate D2E/DX2 analytically ! ! A98 A(1,15,21) 85.6744 calculate D2E/DX2 analytically ! ! A99 A(6,15,14) 123.7197 calculate D2E/DX2 analytically ! ! A100 A(6,15,21) 81.6357 calculate D2E/DX2 analytically ! ! A101 A(10,15,14) 119.9151 calculate D2E/DX2 analytically ! ! A102 A(10,15,21) 116.2484 calculate D2E/DX2 analytically ! ! A103 A(14,15,21) 119.9687 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.3068 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -153.9621 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) 107.9759 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) 86.9668 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,16) 138.9351 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) 134.909 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 179.0943 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 25.439 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,10) -72.623 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,14) -93.6321 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,16) -41.6638 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,21) -45.6898 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,4) 0.4823 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,4) -179.0436 calculate D2E/DX2 analytically ! ! D15 D(15,1,5,4) 53.2006 calculate D2E/DX2 analytically ! ! D16 D(5,1,15,6) -121.6191 calculate D2E/DX2 analytically ! ! D17 D(5,1,15,10) -84.7967 calculate D2E/DX2 analytically ! ! D18 D(5,1,15,14) 33.8654 calculate D2E/DX2 analytically ! ! D19 D(5,1,15,21) 155.6702 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,6) 105.8527 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,10) 142.6752 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,14) -98.6628 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,21) 23.142 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) 0.0157 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,7) -151.7501 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) 135.8545 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,12) 106.731 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,13) 81.1689 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,18) 106.2784 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,22) 158.3155 calculate D2E/DX2 analytically ! ! D31 D(6,2,3,4) 151.7569 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) -0.0088 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,11) -72.4043 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,12) -101.5278 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,13) -127.0899 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,18) -101.9803 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,22) -49.9432 calculate D2E/DX2 analytically ! ! D38 D(10,2,3,4) -135.8288 calculate D2E/DX2 analytically ! ! D39 D(10,2,3,7) 72.4055 calculate D2E/DX2 analytically ! ! D40 D(10,2,3,11) 0.01 calculate D2E/DX2 analytically ! ! D41 D(10,2,3,12) -29.1134 calculate D2E/DX2 analytically ! ! D42 D(10,2,3,13) -54.6756 calculate D2E/DX2 analytically ! ! D43 D(10,2,3,18) -29.566 calculate D2E/DX2 analytically ! ! D44 D(10,2,3,22) 22.4711 calculate D2E/DX2 analytically ! ! D45 D(14,2,3,4) -81.1346 calculate D2E/DX2 analytically ! ! D46 D(14,2,3,7) 127.0997 calculate D2E/DX2 analytically ! ! D47 D(14,2,3,11) 54.7042 calculate D2E/DX2 analytically ! ! D48 D(14,2,3,12) 25.5807 calculate D2E/DX2 analytically ! ! D49 D(14,2,3,13) 0.0186 calculate D2E/DX2 analytically ! ! D50 D(14,2,3,18) 25.1282 calculate D2E/DX2 analytically ! ! D51 D(14,2,3,22) 77.1652 calculate D2E/DX2 analytically ! ! D52 D(15,2,3,4) -106.677 calculate D2E/DX2 analytically ! ! D53 D(15,2,3,7) 101.5573 calculate D2E/DX2 analytically ! ! D54 D(15,2,3,11) 29.1619 calculate D2E/DX2 analytically ! ! D55 D(15,2,3,12) 0.0384 calculate D2E/DX2 analytically ! ! D56 D(15,2,3,13) -25.5237 calculate D2E/DX2 analytically ! ! D57 D(15,2,3,18) -0.4142 calculate D2E/DX2 analytically ! ! D58 D(15,2,3,22) 51.6229 calculate D2E/DX2 analytically ! ! D59 D(16,2,3,4) -158.2965 calculate D2E/DX2 analytically ! ! D60 D(16,2,3,7) 49.9378 calculate D2E/DX2 analytically ! ! D61 D(16,2,3,11) -22.4577 calculate D2E/DX2 analytically ! ! D62 D(16,2,3,12) -51.5812 calculate D2E/DX2 analytically ! ! D63 D(16,2,3,13) -77.1433 calculate D2E/DX2 analytically ! ! D64 D(16,2,3,18) -52.0337 calculate D2E/DX2 analytically ! ! D65 D(16,2,3,22) 0.0033 calculate D2E/DX2 analytically ! ! D66 D(21,2,3,4) -106.1844 calculate D2E/DX2 analytically ! ! D67 D(21,2,3,7) 102.0499 calculate D2E/DX2 analytically ! ! D68 D(21,2,3,11) 29.6545 calculate D2E/DX2 analytically ! ! D69 D(21,2,3,12) 0.531 calculate D2E/DX2 analytically ! ! D70 D(21,2,3,13) -25.0311 calculate D2E/DX2 analytically ! ! D71 D(21,2,3,18) 0.0784 calculate D2E/DX2 analytically ! ! D72 D(21,2,3,22) 52.1155 calculate D2E/DX2 analytically ! ! D73 D(1,2,10,11) -114.7506 calculate D2E/DX2 analytically ! ! D74 D(1,2,10,23) 30.8958 calculate D2E/DX2 analytically ! ! D75 D(3,2,10,11) -0.018 calculate D2E/DX2 analytically ! ! D76 D(3,2,10,23) 145.6284 calculate D2E/DX2 analytically ! ! D77 D(14,2,10,11) -88.9967 calculate D2E/DX2 analytically ! ! D78 D(14,2,10,23) 56.6498 calculate D2E/DX2 analytically ! ! D79 D(21,2,10,11) -151.4306 calculate D2E/DX2 analytically ! ! D80 D(21,2,10,23) -5.7842 calculate D2E/DX2 analytically ! ! D81 D(1,2,14,13) -107.2401 calculate D2E/DX2 analytically ! ! D82 D(1,2,14,20) 18.0056 calculate D2E/DX2 analytically ! ! D83 D(3,2,14,13) -0.0361 calculate D2E/DX2 analytically ! ! D84 D(3,2,14,20) 125.2097 calculate D2E/DX2 analytically ! ! D85 D(6,2,14,13) 132.4037 calculate D2E/DX2 analytically ! ! D86 D(6,2,14,20) -102.3506 calculate D2E/DX2 analytically ! ! D87 D(10,2,14,13) 91.5545 calculate D2E/DX2 analytically ! ! D88 D(10,2,14,20) -143.1998 calculate D2E/DX2 analytically ! ! D89 D(16,2,14,13) 99.5604 calculate D2E/DX2 analytically ! ! D90 D(16,2,14,20) -135.1939 calculate D2E/DX2 analytically ! ! D91 D(21,2,14,13) 155.4493 calculate D2E/DX2 analytically ! ! D92 D(21,2,14,20) -79.305 calculate D2E/DX2 analytically ! ! D93 D(2,3,4,5) 0.2803 calculate D2E/DX2 analytically ! ! D94 D(2,3,4,8) -179.1315 calculate D2E/DX2 analytically ! ! D95 D(7,3,4,5) 153.9612 calculate D2E/DX2 analytically ! ! D96 D(7,3,4,8) -25.4506 calculate D2E/DX2 analytically ! ! D97 D(11,3,4,5) -107.9402 calculate D2E/DX2 analytically ! ! D98 D(11,3,4,8) 72.6479 calculate D2E/DX2 analytically ! ! D99 D(13,3,4,5) -87.0034 calculate D2E/DX2 analytically ! ! D100 D(13,3,4,8) 93.5847 calculate D2E/DX2 analytically ! ! D101 D(18,3,4,5) -134.927 calculate D2E/DX2 analytically ! ! D102 D(18,3,4,8) 45.6612 calculate D2E/DX2 analytically ! ! D103 D(22,3,4,5) -138.8784 calculate D2E/DX2 analytically ! ! D104 D(22,3,4,8) 41.7097 calculate D2E/DX2 analytically ! ! D105 D(2,3,11,10) -0.018 calculate D2E/DX2 analytically ! ! D106 D(2,3,11,17) -145.5655 calculate D2E/DX2 analytically ! ! D107 D(4,3,11,10) 114.6727 calculate D2E/DX2 analytically ! ! D108 D(4,3,11,17) -30.8748 calculate D2E/DX2 analytically ! ! D109 D(13,3,11,10) 89.0061 calculate D2E/DX2 analytically ! ! D110 D(13,3,11,17) -56.5414 calculate D2E/DX2 analytically ! ! D111 D(18,3,11,10) 151.4395 calculate D2E/DX2 analytically ! ! D112 D(18,3,11,17) 5.8919 calculate D2E/DX2 analytically ! ! D113 D(2,3,13,14) -0.0361 calculate D2E/DX2 analytically ! ! D114 D(2,3,13,19) -125.2682 calculate D2E/DX2 analytically ! ! D115 D(4,3,13,14) 107.1671 calculate D2E/DX2 analytically ! ! D116 D(4,3,13,19) -18.065 calculate D2E/DX2 analytically ! ! D117 D(7,3,13,14) -132.4797 calculate D2E/DX2 analytically ! ! D118 D(7,3,13,19) 102.2881 calculate D2E/DX2 analytically ! ! D119 D(11,3,13,14) -91.5612 calculate D2E/DX2 analytically ! ! D120 D(11,3,13,19) 143.2067 calculate D2E/DX2 analytically ! ! D121 D(18,3,13,14) -155.4474 calculate D2E/DX2 analytically ! ! D122 D(18,3,13,19) 79.3205 calculate D2E/DX2 analytically ! ! D123 D(22,3,13,14) -99.5706 calculate D2E/DX2 analytically ! ! D124 D(22,3,13,19) 135.1973 calculate D2E/DX2 analytically ! ! D125 D(3,4,5,1) -0.4725 calculate D2E/DX2 analytically ! ! D126 D(8,4,5,1) 179.0619 calculate D2E/DX2 analytically ! ! D127 D(12,4,5,1) -53.1813 calculate D2E/DX2 analytically ! ! D128 D(5,4,12,7) 121.612 calculate D2E/DX2 analytically ! ! D129 D(5,4,12,11) 84.7044 calculate D2E/DX2 analytically ! ! D130 D(5,4,12,13) -33.9289 calculate D2E/DX2 analytically ! ! D131 D(5,4,12,18) -155.7384 calculate D2E/DX2 analytically ! ! D132 D(8,4,12,7) -105.8582 calculate D2E/DX2 analytically ! ! D133 D(8,4,12,11) -142.7658 calculate D2E/DX2 analytically ! ! D134 D(8,4,12,13) 98.6008 calculate D2E/DX2 analytically ! ! D135 D(8,4,12,18) -23.2086 calculate D2E/DX2 analytically ! ! D136 D(2,6,10,15) 55.4494 calculate D2E/DX2 analytically ! ! D137 D(3,7,11,12) -55.5141 calculate D2E/DX2 analytically ! ! D138 D(2,10,11,3) 0.0093 calculate D2E/DX2 analytically ! ! D139 D(2,10,11,7) -18.8534 calculate D2E/DX2 analytically ! ! D140 D(2,10,11,12) 47.2843 calculate D2E/DX2 analytically ! ! D141 D(2,10,11,17) 167.1069 calculate D2E/DX2 analytically ! ! D142 D(2,10,11,22) -76.5409 calculate D2E/DX2 analytically ! ! D143 D(6,10,11,3) 18.8921 calculate D2E/DX2 analytically ! ! D144 D(6,10,11,7) 0.0294 calculate D2E/DX2 analytically ! ! D145 D(6,10,11,12) 66.167 calculate D2E/DX2 analytically ! ! D146 D(6,10,11,17) -174.0103 calculate D2E/DX2 analytically ! ! D147 D(6,10,11,22) -57.6581 calculate D2E/DX2 analytically ! ! D148 D(15,10,11,3) -47.2613 calculate D2E/DX2 analytically ! ! D149 D(15,10,11,7) -66.124 calculate D2E/DX2 analytically ! ! D150 D(15,10,11,12) 0.0137 calculate D2E/DX2 analytically ! ! D151 D(15,10,11,17) 119.8363 calculate D2E/DX2 analytically ! ! D152 D(15,10,11,22) -123.8115 calculate D2E/DX2 analytically ! ! D153 D(16,10,11,3) 76.5424 calculate D2E/DX2 analytically ! ! D154 D(16,10,11,7) 57.6797 calculate D2E/DX2 analytically ! ! D155 D(16,10,11,12) 123.8174 calculate D2E/DX2 analytically ! ! D156 D(16,10,11,17) -116.36 calculate D2E/DX2 analytically ! ! D157 D(16,10,11,22) -0.0078 calculate D2E/DX2 analytically ! ! D158 D(23,10,11,3) -167.1251 calculate D2E/DX2 analytically ! ! D159 D(23,10,11,7) 174.0122 calculate D2E/DX2 analytically ! ! D160 D(23,10,11,12) -119.8501 calculate D2E/DX2 analytically ! ! D161 D(23,10,11,17) -0.0275 calculate D2E/DX2 analytically ! ! D162 D(23,10,11,22) 116.3247 calculate D2E/DX2 analytically ! ! D163 D(11,10,15,1) 65.2224 calculate D2E/DX2 analytically ! ! D164 D(11,10,15,14) -32.2294 calculate D2E/DX2 analytically ! ! D165 D(11,10,15,21) 169.9061 calculate D2E/DX2 analytically ! ! D166 D(16,10,15,1) -58.5089 calculate D2E/DX2 analytically ! ! D167 D(16,10,15,14) -155.9607 calculate D2E/DX2 analytically ! ! D168 D(16,10,15,21) 46.1748 calculate D2E/DX2 analytically ! ! D169 D(23,10,15,1) -174.0058 calculate D2E/DX2 analytically ! ! D170 D(23,10,15,14) 88.5424 calculate D2E/DX2 analytically ! ! D171 D(23,10,15,21) -69.3221 calculate D2E/DX2 analytically ! ! D172 D(10,11,12,4) -65.1734 calculate D2E/DX2 analytically ! ! D173 D(10,11,12,13) 32.2081 calculate D2E/DX2 analytically ! ! D174 D(10,11,12,18) -169.8924 calculate D2E/DX2 analytically ! ! D175 D(17,11,12,4) 174.0839 calculate D2E/DX2 analytically ! ! D176 D(17,11,12,13) -88.5346 calculate D2E/DX2 analytically ! ! D177 D(17,11,12,18) 69.3649 calculate D2E/DX2 analytically ! ! D178 D(22,11,12,4) 58.5775 calculate D2E/DX2 analytically ! ! D179 D(22,11,12,13) 155.959 calculate D2E/DX2 analytically ! ! D180 D(22,11,12,18) -46.1415 calculate D2E/DX2 analytically ! ! D181 D(4,12,13,14) 91.2135 calculate D2E/DX2 analytically ! ! D182 D(4,12,13,19) -79.0717 calculate D2E/DX2 analytically ! ! D183 D(7,12,13,14) 68.7579 calculate D2E/DX2 analytically ! ! D184 D(7,12,13,19) -101.5273 calculate D2E/DX2 analytically ! ! D185 D(11,12,13,14) -33.6787 calculate D2E/DX2 analytically ! ! D186 D(11,12,13,19) 156.0361 calculate D2E/DX2 analytically ! ! D187 D(18,12,13,14) 169.2462 calculate D2E/DX2 analytically ! ! D188 D(18,12,13,19) -1.039 calculate D2E/DX2 analytically ! ! D189 D(3,13,14,2) 0.0188 calculate D2E/DX2 analytically ! ! D190 D(3,13,14,15) 46.4159 calculate D2E/DX2 analytically ! ! D191 D(3,13,14,20) -123.9012 calculate D2E/DX2 analytically ! ! D192 D(12,13,14,2) -46.3988 calculate D2E/DX2 analytically ! ! D193 D(12,13,14,15) -0.0016 calculate D2E/DX2 analytically ! ! D194 D(12,13,14,20) -170.3188 calculate D2E/DX2 analytically ! ! D195 D(19,13,14,2) 123.9264 calculate D2E/DX2 analytically ! ! D196 D(19,13,14,15) 170.3236 calculate D2E/DX2 analytically ! ! D197 D(19,13,14,20) 0.0065 calculate D2E/DX2 analytically ! ! D198 D(13,14,15,1) -91.2517 calculate D2E/DX2 analytically ! ! D199 D(13,14,15,6) -68.7284 calculate D2E/DX2 analytically ! ! D200 D(13,14,15,10) 33.6898 calculate D2E/DX2 analytically ! ! D201 D(13,14,15,21) -169.271 calculate D2E/DX2 analytically ! ! D202 D(20,14,15,1) 79.0256 calculate D2E/DX2 analytically ! ! D203 D(20,14,15,6) 101.5489 calculate D2E/DX2 analytically ! ! D204 D(20,14,15,10) -156.0329 calculate D2E/DX2 analytically ! ! D205 D(20,14,15,21) 1.0064 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 1.466300 1.140131 -0.256460 2 6 0 0.271215 0.704665 -1.031062 3 6 0 0.271860 -0.703810 -1.031671 4 6 0 1.467088 -1.138853 -0.257149 5 8 0 2.158254 0.000755 0.199517 6 1 0 -0.154268 1.349525 -1.804118 7 1 0 -0.153089 -1.348528 -1.805109 8 8 0 1.951718 -2.218729 0.040582 9 8 0 1.950331 2.220183 0.041601 10 6 0 -2.403785 0.761561 -0.500565 11 6 0 -2.403876 -0.761346 -0.501555 12 6 0 -1.299579 -1.357818 0.302402 13 6 0 -0.833481 -0.699924 1.438457 14 6 0 -0.833262 0.697175 1.439295 15 6 0 -1.299144 1.356643 0.303963 16 1 0 -2.362325 1.144986 -1.554721 17 1 0 -3.375265 -1.129820 -0.067088 18 1 0 -1.150757 -2.444846 0.195486 19 1 0 -0.330377 -1.256299 2.243879 20 1 0 -0.329894 1.252431 2.245326 21 1 0 -1.150279 2.443848 0.198655 22 1 0 -2.362608 -1.143479 -1.556136 23 1 0 -3.375244 1.129767 -0.066126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489250 0.000000 3 C 2.329755 1.408476 0.000000 4 C 2.278984 2.329723 1.489200 0.000000 5 O 1.408863 2.360239 2.360237 1.408886 0.000000 6 H 2.250629 1.092930 2.234826 3.348721 3.343874 7 H 3.348755 2.234902 1.092908 2.250582 3.343860 8 O 3.406730 3.538184 2.503323 1.220509 2.234732 9 O 1.220508 2.503364 3.538208 3.406743 2.234733 10 C 3.896211 2.727689 3.096524 4.319083 4.677728 11 C 4.319021 3.096074 2.728350 3.896999 4.678176 12 C 3.768576 2.915366 2.162614 2.831164 3.716574 13 C 3.398167 3.048236 2.706164 2.891427 3.313065 14 C 2.891329 2.706028 3.047906 3.397135 3.312283 15 C 2.829953 2.161804 2.915037 3.767543 3.715231 16 H 4.042756 2.720962 3.260454 4.643707 4.982194 17 H 5.350635 4.194211 3.796502 4.846090 5.654124 18 H 4.461536 3.666857 2.561437 2.960339 4.114673 19 H 3.901618 3.864263 3.375968 3.082176 3.457294 20 H 3.081860 3.375811 3.863638 3.899969 3.455852 21 H 2.958597 2.560783 3.666598 4.460282 4.112797 22 H 4.643767 3.260118 2.721910 4.044003 4.982950 23 H 4.845295 3.795850 4.194717 5.350823 5.653746 6 7 8 9 10 6 H 0.000000 7 H 2.698054 0.000000 8 O 4.535475 2.931559 0.000000 9 O 2.931563 4.535462 4.438913 0.000000 10 C 2.665573 3.349618 5.305221 4.623835 0.000000 11 C 3.348609 2.666472 4.624832 5.305059 1.522907 12 C 3.616473 2.399193 3.373522 4.840664 2.521070 13 C 3.895621 3.377030 3.466721 4.269407 2.891643 14 C 3.377325 3.895342 4.267904 3.467202 2.496747 15 C 2.398916 3.616569 4.839500 3.372480 1.490509 16 H 2.231491 3.340813 5.698293 4.722636 1.122488 17 H 4.420323 3.667556 5.438204 6.292560 2.170023 18 H 4.403255 2.489906 3.114559 5.603831 3.512208 19 H 4.817428 4.053916 3.314927 4.705059 3.987825 20 H 4.054414 4.816874 4.702723 3.315475 3.475902 21 H 2.490117 4.403587 5.602410 3.112632 2.211396 22 H 3.339661 2.232936 4.724307 5.698108 2.178326 23 H 3.666551 4.421344 6.292880 5.437128 1.126075 11 12 13 14 15 11 C 0.000000 12 C 1.490502 0.000000 13 C 2.496709 1.393087 0.000000 14 C 2.891541 2.394363 1.397099 0.000000 15 C 2.520946 2.714462 2.394449 1.393170 0.000000 16 H 2.178299 3.292775 3.834081 3.391564 2.151711 17 H 1.126114 2.120608 2.985321 3.474030 3.260438 18 H 2.211412 1.102364 2.165731 3.394136 3.805930 19 H 3.475886 2.172324 1.100623 2.171706 3.395475 20 H 3.987738 3.395386 2.171711 1.100625 2.172371 21 H 3.512131 3.806011 3.394227 2.165769 1.102391 22 H 1.122440 2.151775 3.391542 3.833995 3.292649 23 H 2.170129 3.260718 3.474493 2.985817 2.120998 16 17 18 19 20 16 H 0.000000 17 H 2.900664 0.000000 18 H 4.173489 2.597435 0.000000 19 H 4.931972 3.824645 2.506308 0.000000 20 H 4.310764 4.505182 4.306451 2.508731 0.000000 21 H 2.496082 4.218091 4.888695 4.306538 2.506266 22 H 2.288466 1.800813 2.496060 4.310778 4.931879 23 H 1.800598 2.259588 4.218369 4.505625 3.825182 21 22 23 21 H 0.000000 22 H 4.173482 0.000000 23 H 2.597573 2.900553 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 1.466841 1.139453 -0.243148 2 6 0 0.277158 0.704333 -1.026213 3 6 0 0.277252 -0.704143 -1.026596 4 6 0 1.466735 -1.139531 -0.243472 5 8 0 2.155065 -0.000122 0.217948 6 1 0 -0.142528 1.349236 -1.802396 7 1 0 -0.142406 -1.348817 -1.802953 8 8 0 1.948796 -2.219551 0.057889 9 8 0 1.949153 2.219362 0.058200 10 6 0 -2.401547 0.762365 -0.514881 11 6 0 -2.402231 -0.760541 -0.515632 12 6 0 -1.303951 -1.357319 0.296301 13 6 0 -0.845735 -0.699427 1.435558 14 6 0 -0.844971 0.697672 1.436178 15 6 0 -1.302457 1.357142 0.297438 16 1 0 -2.352393 1.145606 -1.568774 17 1 0 -3.376850 -1.128565 -0.088069 18 1 0 -1.154797 -2.444422 0.190623 19 1 0 -0.348626 -1.255870 2.244647 20 1 0 -0.347165 1.252860 2.245703 21 1 0 -1.152414 2.444271 0.193027 22 1 0 -2.353569 -1.142860 -1.569831 23 1 0 -3.375945 1.131023 -0.087463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579641 0.8582662 0.6510517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6408167293 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: C:\G09W\Scratch\Gau-4664.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=899243. SCF Done: E(RAM1) = -0.515045267424E-01 A.U. after 2 cycles Convg = 0.5720D-09 -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=811133. 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=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.70D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.25D-05 Max=6.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.49D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-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 -- -1.55285 -1.45889 -1.44120 -1.36651 -1.22987 Alpha occ. eigenvalues -- -1.19324 -1.18302 -0.96997 -0.89292 -0.87037 Alpha occ. eigenvalues -- -0.83223 -0.81049 -0.68080 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64371 -0.62922 -0.60026 -0.58565 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54619 -0.54055 -0.52975 -0.52509 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45831 -0.45298 -0.44569 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03565 -0.02016 0.02871 0.05604 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10662 0.11415 0.11629 Alpha virt. eigenvalues -- 0.11751 0.12818 0.13412 0.13822 0.14167 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15077 0.15204 0.15541 Alpha virt. eigenvalues -- 0.15825 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678902 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678872 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258579 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826706 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265290 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265288 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140073 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083262 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150437 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150349 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909961 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900605 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861281 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.847279 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861277 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900605 Mulliken atomic charges: 1 1 C 0.321098 2 C -0.206785 3 C -0.207079 4 C 0.321128 5 O -0.258579 6 H 0.173278 7 H 0.173294 8 O -0.265290 9 O -0.265288 10 C -0.140039 11 C -0.140073 12 C -0.083262 13 C -0.150437 14 C -0.150349 15 C -0.083422 16 H 0.090039 17 H 0.099395 18 H 0.138719 19 H 0.152721 20 H 0.152717 21 H 0.138723 22 H 0.090095 23 H 0.099395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321098 2 C -0.033508 3 C -0.033784 4 C 0.321128 5 O -0.258579 8 O -0.265290 9 O -0.265288 10 C 0.049394 11 C 0.049417 12 C 0.055458 13 C 0.002284 14 C 0.002368 15 C 0.055301 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114914 2 C -0.150585 3 C -0.151421 4 C 1.115087 5 O -0.809767 6 H 0.116827 7 H 0.116876 8 O -0.711005 9 O -0.711005 10 C -0.041878 11 C -0.042154 12 C -0.065539 13 C -0.189397 14 C -0.188794 15 C -0.066477 16 H 0.036026 17 H 0.050542 18 H 0.098087 19 H 0.147436 20 H 0.147432 21 H 0.098170 22 H 0.036091 23 H 0.050532 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114914 2 C -0.033758 3 C -0.034545 4 C 1.115087 5 O -0.809767 6 H 0.000000 7 H 0.000000 8 O -0.711005 9 O -0.711005 10 C 0.044680 11 C 0.044480 12 C 0.032548 13 C -0.041961 14 C -0.041362 15 C 0.031693 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0004 Z= -1.9271 Tot= 6.1660 N-N= 4.686408167293D+02 E-N=-8.394833965055D+02 KE=-4.711783236034D+01 Exact polarizability: 98.590 0.011 121.582 -0.845 0.005 82.615 Approx polarizability: 66.330 0.013 116.012 -0.815 0.009 72.217 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 --- -806.8571 -5.9220 -4.0228 -2.4924 -0.0104 0.1450 Low frequencies --- 0.3223 62.2165 111.7048 ****** 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 -- -806.8571 62.2161 111.7047 Red. masses -- 6.7010 4.3328 6.8026 Frc consts -- 2.5703 0.0099 0.0500 IR Inten -- 71.1592 1.5334 3.4442 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 0.02 -0.08 0.11 0.00 -0.01 2 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 -0.01 0.00 0.17 3 6 0.23 0.12 -0.23 0.02 -0.06 0.03 -0.01 0.00 0.17 4 6 0.02 0.00 0.01 0.02 0.02 0.08 0.11 0.00 -0.01 5 8 0.02 0.00 0.03 0.00 0.07 0.00 0.17 0.00 -0.10 6 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 -0.04 -0.01 0.17 7 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 -0.04 0.00 0.18 8 8 -0.01 0.00 0.00 0.02 0.06 0.19 0.21 0.01 -0.15 9 8 -0.01 0.00 0.00 -0.02 0.06 -0.19 0.20 -0.01 -0.15 10 6 0.01 0.00 0.00 0.01 0.11 0.11 -0.04 0.00 -0.07 11 6 0.01 0.00 0.00 -0.01 0.11 -0.11 -0.04 0.00 -0.07 12 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 -0.13 0.00 0.05 13 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 -0.27 0.00 0.11 14 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 -0.27 0.00 0.11 15 6 -0.24 0.07 0.25 0.09 -0.03 0.12 -0.13 0.00 0.05 16 1 0.08 0.01 0.01 -0.07 0.27 0.17 0.06 0.00 -0.06 17 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 -0.09 0.00 -0.17 18 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 -0.12 0.00 0.07 19 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 -0.38 0.00 0.17 20 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 -0.37 0.00 0.17 21 1 -0.06 0.02 0.03 0.18 -0.04 0.19 -0.11 0.00 0.07 22 1 0.08 -0.01 0.01 0.07 0.27 -0.17 0.07 0.00 -0.06 23 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 -0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.4697 166.0953 187.9142 Red. masses -- 7.1777 15.5108 2.2259 Frc consts -- 0.0544 0.2521 0.0463 IR Inten -- 0.2342 0.9891 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 2 6 0.02 0.18 0.06 0.00 0.00 -0.02 0.01 0.02 0.00 3 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 4 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 5 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 6 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 7 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 8 8 -0.31 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 9 8 0.32 0.02 -0.16 0.21 -0.01 -0.36 -0.01 0.04 0.01 10 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 11 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 12 6 0.11 -0.07 -0.06 0.02 0.00 -0.01 -0.09 -0.05 0.02 13 6 0.07 -0.08 -0.03 0.05 0.00 -0.02 -0.02 -0.08 0.00 14 6 -0.08 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 15 6 -0.12 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 16 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 17 1 0.07 -0.16 0.11 0.01 0.00 0.04 -0.11 0.24 0.37 18 1 0.23 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 19 1 0.14 -0.07 -0.07 0.07 0.00 -0.03 0.00 -0.09 -0.02 20 1 -0.16 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 21 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 22 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 23 1 -0.07 -0.16 -0.12 0.01 0.00 0.04 0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.8117 241.2542 340.3300 Red. masses -- 4.0726 3.2209 3.0417 Frc consts -- 0.1181 0.1105 0.2076 IR Inten -- 4.6949 0.6159 0.4181 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 2 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 3 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 4 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 5 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 6 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 7 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 8 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 9 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 10 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 11 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 12 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 13 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 14 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 15 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 16 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 17 1 -0.15 -0.01 0.21 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 18 1 -0.13 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 19 1 0.24 0.00 -0.26 -0.23 0.00 0.17 0.31 0.00 -0.15 20 1 0.24 0.00 -0.26 0.24 0.00 -0.17 0.31 -0.01 -0.14 21 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 22 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 23 1 -0.15 0.01 0.22 0.08 -0.13 0.35 -0.03 0.00 -0.34 10 11 12 A A A Frequencies -- 392.2183 447.3917 492.2863 Red. masses -- 10.8573 7.7077 2.1136 Frc consts -- 0.9841 0.9090 0.3018 IR Inten -- 18.5109 0.2174 0.3143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.01 0.01 -0.02 2 6 -0.16 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 3 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 4 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 5 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 6 1 -0.20 -0.01 -0.11 -0.08 0.18 0.37 0.03 -0.05 -0.07 7 1 -0.20 0.01 -0.11 0.08 0.18 -0.37 -0.03 -0.05 0.07 8 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 9 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 10 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 11 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 12 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 13 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 14 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 15 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 16 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 17 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 18 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 19 1 0.07 0.00 0.01 0.11 0.06 -0.02 0.53 0.06 -0.26 20 1 0.07 0.00 0.01 -0.11 0.06 0.02 -0.53 0.06 0.26 21 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 22 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 23 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 13 14 15 A A A Frequencies -- 549.6040 583.2095 600.6052 Red. masses -- 6.4133 5.5383 5.4341 Frc consts -- 1.1414 1.1099 1.1549 IR Inten -- 11.8606 0.8197 0.8068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 2 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 3 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 4 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 5 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 6 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 7 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 8 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 9 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 10 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 11 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 12 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 13 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 14 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 15 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 16 1 -0.04 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 17 1 0.08 0.10 0.12 0.19 0.14 0.09 -0.16 -0.13 -0.28 18 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 19 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 20 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 21 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 22 1 0.04 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 23 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.7705 698.3511 732.1939 Red. masses -- 7.2711 12.1353 5.9004 Frc consts -- 1.9680 3.4870 1.8637 IR Inten -- 6.6525 1.3829 5.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 2 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 3 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 4 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 5 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 6 1 0.31 0.09 -0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 7 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 8 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 9 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 10 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 11 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 12 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 13 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 14 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 15 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 16 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 17 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 18 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 19 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 20 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 21 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 22 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 23 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 773.3831 800.2377 801.8120 Red. masses -- 6.3594 1.2581 1.1393 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.2958 0.7952 62.6332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.27 -0.23 0.01 0.02 -0.02 0.01 0.01 -0.03 3 6 0.01 0.27 0.24 0.01 -0.02 -0.02 0.01 -0.01 -0.03 4 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 0.08 0.01 -0.06 7 1 -0.19 0.26 0.34 0.23 0.03 -0.19 0.08 -0.01 -0.06 8 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 -0.02 11 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 -0.02 12 6 -0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 13 6 0.00 -0.03 0.02 0.01 0.01 -0.02 0.06 0.01 -0.01 14 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.06 -0.01 -0.01 15 6 0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 16 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 -0.12 0.07 0.01 17 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 0.03 0.07 0.11 18 1 0.13 0.05 -0.13 -0.06 -0.05 0.03 -0.39 -0.08 0.27 19 1 0.04 -0.03 -0.01 -0.11 0.02 0.06 -0.41 -0.06 0.22 20 1 -0.04 -0.03 0.01 -0.11 -0.02 0.06 -0.41 0.06 0.22 21 1 -0.13 0.05 0.12 -0.06 0.05 0.03 -0.39 0.08 0.27 22 1 0.03 0.00 -0.01 0.35 0.26 -0.02 -0.12 -0.07 0.01 23 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 0.03 -0.07 0.11 22 23 24 A A A Frequencies -- 879.7136 895.7767 973.9874 Red. masses -- 1.5250 1.1396 1.5935 Frc consts -- 0.6954 0.5388 0.8907 IR Inten -- 1.6531 15.7820 0.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 3 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 4 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 6 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 7 1 0.01 -0.06 0.00 0.35 0.09 -0.31 0.30 0.16 -0.31 8 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 11 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 12 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.07 -0.01 13 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 14 6 0.01 -0.04 -0.08 -0.05 -0.01 0.03 -0.10 -0.04 -0.03 15 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 16 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 17 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 18 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.31 0.01 0.14 19 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 20 1 -0.18 -0.01 0.01 0.35 -0.05 -0.18 0.21 -0.05 -0.21 21 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.15 22 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 23 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 25 26 27 A A A Frequencies -- 980.7867 982.8555 995.1283 Red. masses -- 1.3120 1.4260 1.9032 Frc consts -- 0.7436 0.8116 1.1104 IR Inten -- 1.7879 6.1849 0.0611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 2 6 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.06 0.01 0.04 3 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 4 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.24 -0.18 -0.26 -0.22 0.12 0.22 0.34 -0.15 -0.31 7 1 0.25 0.19 -0.27 0.21 0.11 -0.21 -0.33 -0.15 0.31 8 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 11 6 -0.01 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.04 -0.08 12 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 13 6 0.05 0.00 0.00 -0.11 -0.02 0.06 0.04 -0.06 0.08 14 6 0.06 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 15 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 16 1 -0.05 0.18 0.03 0.02 -0.03 -0.01 0.24 -0.06 0.08 17 1 -0.07 0.16 0.01 0.04 -0.02 0.06 0.11 -0.13 0.14 18 1 0.38 0.05 -0.23 -0.20 -0.03 0.15 -0.26 0.06 0.14 19 1 -0.18 0.00 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 20 1 -0.20 0.01 0.15 -0.49 0.03 0.26 -0.10 -0.08 -0.02 21 1 0.38 -0.05 -0.23 0.19 -0.03 -0.14 0.27 0.06 -0.14 22 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.25 -0.06 -0.08 23 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.12 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.8334 1060.3832 1071.3904 Red. masses -- 2.1771 1.6505 1.9835 Frc consts -- 1.4381 1.0934 1.3414 IR Inten -- 1.7662 2.2694 7.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 2 6 -0.03 0.02 -0.05 0.04 -0.02 -0.01 0.06 -0.03 0.09 3 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 4 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 5 8 0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.16 0.00 6 1 -0.04 0.19 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 7 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 8 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 9 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 10 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 11 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 12 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 13 6 0.01 0.02 0.02 0.05 0.01 0.04 -0.02 0.00 0.00 14 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 15 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 16 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.10 0.04 -0.02 17 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.01 -0.15 18 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 19 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 20 1 0.09 -0.16 0.08 -0.03 0.20 -0.17 -0.03 0.02 0.02 21 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 22 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 23 1 -0.07 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0633 1099.5846 1099.7293 Red. masses -- 1.5786 2.3728 1.7813 Frc consts -- 1.1133 1.6903 1.2693 IR Inten -- 5.1892 7.7795 13.8986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.02 0.00 2 6 -0.10 0.02 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 0.00 3 6 -0.10 -0.03 -0.06 -0.13 0.01 -0.10 -0.03 -0.02 0.01 4 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 5 8 0.03 0.00 0.02 0.16 0.00 0.10 -0.01 0.06 0.00 6 1 0.27 0.55 0.16 -0.43 -0.41 -0.28 0.00 0.14 0.15 7 1 0.27 -0.55 0.16 -0.42 0.43 -0.29 0.03 0.11 -0.13 8 8 0.02 -0.05 0.02 0.04 -0.07 0.02 0.00 -0.01 0.00 9 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 10 6 0.03 -0.03 0.02 0.01 -0.02 0.00 -0.11 -0.01 -0.02 11 6 0.03 0.03 0.02 0.02 0.02 0.01 0.10 -0.01 0.01 12 6 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.10 0.08 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 16 1 0.06 0.05 0.05 -0.01 -0.05 -0.01 -0.08 -0.25 -0.10 17 1 -0.05 0.19 -0.01 0.00 0.02 -0.02 0.23 -0.18 0.23 18 1 0.03 0.03 -0.16 -0.03 0.01 -0.07 0.05 0.11 -0.15 19 1 -0.03 -0.03 -0.01 0.00 -0.03 -0.02 -0.14 -0.34 -0.19 20 1 -0.02 0.03 -0.01 0.01 -0.01 0.01 0.14 -0.34 0.19 21 1 0.03 -0.03 -0.16 -0.04 0.00 -0.05 -0.04 0.11 0.16 22 1 0.06 -0.05 0.05 0.00 0.02 0.00 0.08 -0.25 0.10 23 1 -0.05 -0.19 -0.01 -0.02 -0.04 -0.05 -0.23 -0.18 -0.22 34 35 36 A A A Frequencies -- 1165.4163 1170.6891 1182.0190 Red. masses -- 1.2117 1.1504 1.2228 Frc consts -- 0.9697 0.9289 1.0066 IR Inten -- 1.6834 1.5526 0.7474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 7 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 11 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 12 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 13 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 14 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 15 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 16 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 17 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 18 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 19 1 -0.03 0.01 -0.05 -0.01 -0.06 -0.02 -0.13 -0.38 -0.25 20 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 21 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 22 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 0.11 -0.03 23 1 -0.22 -0.36 -0.16 0.16 0.50 0.07 0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5591 1204.1536 1209.2613 Red. masses -- 1.4149 1.1349 3.1797 Frc consts -- 1.2036 0.9695 2.7396 IR Inten -- 1.1329 28.9964 238.2196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 2 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 3 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 4 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 5 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 6 1 0.07 -0.01 -0.04 0.03 0.07 0.06 -0.33 -0.34 -0.16 7 1 0.07 0.01 -0.04 -0.03 0.07 -0.06 0.33 -0.34 0.16 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 10 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.00 0.00 11 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 12 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 13 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 14 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 16 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.01 0.13 0.04 17 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 18 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.30 19 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.13 -0.07 20 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.07 21 1 0.14 -0.09 0.16 -0.33 0.01 -0.46 -0.18 0.00 -0.30 22 1 0.02 0.07 -0.01 -0.06 0.21 -0.06 -0.01 0.13 -0.04 23 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4404 1306.6081 1335.6809 Red. masses -- 1.1162 2.8507 1.3216 Frc consts -- 1.0119 2.8674 1.3892 IR Inten -- 2.6829 11.1160 0.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 3 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 -0.03 -0.04 -0.01 7 1 0.03 0.00 -0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 8 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 10 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 11 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 12 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 13 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 14 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 15 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 16 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 17 1 0.19 -0.35 0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 18 1 -0.17 0.01 -0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 19 1 -0.02 -0.04 -0.04 0.01 0.08 0.05 -0.07 -0.39 -0.22 20 1 -0.02 0.04 -0.04 -0.01 0.08 -0.05 0.07 -0.39 0.22 21 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 22 1 0.25 -0.39 0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 23 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.4812 1391.7356 1403.9302 Red. masses -- 1.1137 8.0008 1.4178 Frc consts -- 1.2705 9.1305 1.6465 IR Inten -- 2.7737 207.4982 10.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 -0.22 0.24 -0.02 0.01 -0.01 2 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.34 0.22 0.24 -0.02 -0.01 -0.01 5 8 0.00 0.00 0.00 -0.28 0.00 -0.18 0.01 0.00 0.01 6 1 0.03 0.02 0.00 -0.22 -0.24 -0.18 0.04 0.02 0.00 7 1 -0.03 0.01 0.00 -0.23 0.24 -0.18 0.04 -0.02 0.00 8 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 10 6 0.03 -0.05 0.02 0.02 0.00 0.01 0.08 0.07 0.05 11 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 0.08 -0.08 0.05 12 6 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.02 0.04 0.00 13 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 14 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 15 6 0.01 0.02 0.01 0.00 -0.01 0.01 -0.02 -0.04 0.00 16 1 -0.43 0.24 0.08 -0.19 0.08 0.02 -0.48 0.12 0.03 17 1 0.07 0.25 0.42 -0.02 -0.06 -0.11 -0.11 -0.17 -0.41 18 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.09 0.04 -0.09 19 1 0.01 0.04 0.03 0.00 0.01 -0.01 -0.01 0.04 0.00 20 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 -0.01 -0.04 0.00 21 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 -0.09 -0.04 -0.09 22 1 0.44 0.24 -0.09 -0.12 -0.04 0.01 -0.48 -0.12 0.03 23 1 -0.07 0.25 -0.41 -0.03 0.10 -0.17 -0.11 0.17 -0.42 46 47 48 A A A Frequencies -- 1408.3859 1441.4666 1480.0694 Red. masses -- 2.1381 2.3169 5.6588 Frc consts -- 2.4988 2.8364 7.3036 IR Inten -- 1.4322 3.1184 98.0653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 7 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 6 0.03 0.22 0.02 0.14 0.11 0.11 0.05 0.00 0.02 11 6 0.03 -0.22 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 12 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 13 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 14 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 15 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 16 1 0.20 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 17 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 18 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 19 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 20 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 21 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 22 1 0.20 0.38 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 23 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 49 50 51 A A A Frequencies -- 1545.1047 1672.6527 1695.1731 Red. masses -- 4.5428 9.5411 8.4336 Frc consts -- 6.3898 15.7275 14.2788 IR Inten -- 2.7695 13.5178 18.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 3 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 7 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 11 6 -0.06 0.03 -0.06 0.02 0.01 0.01 -0.07 0.01 -0.06 12 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 13 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 14 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 15 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 16 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 17 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 18 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 19 1 -0.13 -0.15 -0.32 0.02 0.02 -0.07 -0.04 0.30 0.00 20 1 -0.13 0.15 -0.32 0.02 -0.02 -0.07 0.04 0.30 0.00 21 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.14 0.08 22 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 23 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.6476 2176.1025 2985.5227 Red. masses -- 13.1579 12.8776 1.0862 Frc consts -- 34.1767 35.9289 5.7042 IR Inten -- 616.7075 199.6746 0.5054 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 4 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 8 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 18 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 55 56 57 A A A Frequencies -- 3008.0517 3078.3555 3079.2641 Red. masses -- 1.0926 1.0489 1.0520 Frc consts -- 5.8250 5.8565 5.8769 IR Inten -- 11.2707 6.3493 2.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 0.05 0.02 -0.02 0.03 -0.02 0.03 -0.03 11 6 -0.04 0.00 0.05 0.02 0.02 0.03 0.02 0.03 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 0.00 0.14 -0.36 0.04 0.20 -0.57 -0.04 -0.18 0.51 17 1 0.51 0.20 -0.21 -0.32 -0.11 0.16 -0.37 -0.13 0.18 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.14 -0.36 0.04 -0.18 -0.53 0.04 -0.19 -0.56 23 1 0.51 -0.20 -0.21 -0.35 0.12 0.18 0.35 -0.12 -0.17 58 59 60 A A A Frequencies -- 3164.3813 3165.3653 3179.5645 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3633 6.3607 6.4202 IR Inten -- 49.6332 10.6915 45.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 13 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.04 14 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 15 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.09 0.62 0.06 -0.10 0.72 0.07 0.02 -0.15 -0.02 19 1 0.06 -0.07 0.10 0.09 -0.10 0.15 0.31 -0.35 0.51 20 1 -0.08 -0.09 -0.13 0.08 0.09 0.13 -0.31 -0.35 -0.51 21 1 0.10 0.73 -0.07 -0.09 -0.61 0.06 -0.02 -0.15 0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 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 -- 3189.9385 3220.2524 3227.0637 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5158 6.6021 6.6722 IR Inten -- 73.9364 52.8046 86.2678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 -0.02 0.28 -0.42 0.50 0.27 -0.41 0.49 7 1 -0.01 -0.02 -0.02 -0.27 -0.41 -0.49 0.28 0.42 0.50 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 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 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 19 1 -0.30 0.35 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 20 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 1 -0.02 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.652362102.775612772.03959 X 0.99984 -0.00002 0.01764 Y 0.00002 1.00000 -0.00001 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) 0.06037 0.04119 0.03125 Rotational constants (GHZ): 1.25796 0.85827 0.65105 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.3 (Joules/Mol) 116.08899 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.51 160.72 163.26 238.97 270.37 (Kelvin) 319.14 347.11 489.66 564.31 643.70 708.29 790.76 839.11 864.14 975.16 1004.77 1053.46 1112.72 1151.36 1153.63 1265.71 1288.82 1401.35 1411.13 1414.11 1431.77 1523.42 1525.65 1541.49 1574.11 1582.05 1582.26 1676.77 1684.36 1700.66 1728.77 1732.51 1739.86 1784.71 1879.92 1921.74 2002.03 2002.39 2019.94 2026.35 2073.95 2129.49 2223.06 2406.57 2438.97 3020.92 3130.92 4295.50 4327.91 4429.06 4430.37 4552.83 4554.25 4574.68 4589.60 4633.22 4643.02 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195191 Thermal correction to Enthalpy= 0.196135 Thermal correction to Gibbs Free Energy= 0.148850 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143686 Sum of electronic and thermal Enthalpies= 0.144630 Sum of electronic and thermal Free Energies= 0.097346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.484 39.447 99.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.707 33.485 27.578 Vibration 1 0.597 1.972 4.386 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.209 Vibration 4 0.624 1.884 2.479 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.794 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.367 0.804 Vibration 11 0.848 1.267 0.678 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 0.341871D-68 -68.466137 -157.649107 Total V=0 0.424209D+17 16.627580 38.286418 Vib (Bot) 0.353615D-82 -82.451469 -189.851524 Vib (Bot) 1 0.331825D+01 0.520909 1.199438 Vib (Bot) 2 0.183284D+01 0.263125 0.605867 Vib (Bot) 3 0.180364D+01 0.256150 0.589807 Vib (Bot) 4 0.121484D+01 0.084521 0.194616 Vib (Bot) 5 0.106587D+01 0.027703 0.063788 Vib (Bot) 6 0.891085D+00 -0.050081 -0.115316 Vib (Bot) 7 0.812291D+00 -0.090288 -0.207897 Vib (Bot) 8 0.545489D+00 -0.263214 -0.606072 Vib (Bot) 9 0.457005D+00 -0.340079 -0.783061 Vib (Bot) 10 0.384115D+00 -0.415539 -0.956814 Vib (Bot) 11 0.336135D+00 -0.473486 -1.090241 Vib (Bot) 12 0.285646D+00 -0.544172 -1.253002 Vib (Bot) 13 0.260442D+00 -0.584290 -1.345376 Vib (Bot) 14 0.248461D+00 -0.604742 -1.392470 Vib (V=0) 0.438782D+03 2.642248 6.084002 Vib (V=0) 1 0.385571D+01 0.586104 1.349555 Vib (V=0) 2 0.239982D+01 0.380178 0.875393 Vib (V=0) 3 0.237166D+01 0.375053 0.863591 Vib (V=0) 4 0.181372D+01 0.258569 0.595377 Vib (V=0) 5 0.167731D+01 0.224615 0.517194 Vib (V=0) 6 0.152178D+01 0.182352 0.419880 Vib (V=0) 7 0.145384D+01 0.162517 0.374210 Vib (V=0) 8 0.123997D+01 0.093412 0.215089 Vib (V=0) 9 0.117739D+01 0.070919 0.163298 Vib (V=0) 10 0.113051D+01 0.053275 0.122670 Vib (V=0) 11 0.110248D+01 0.042372 0.097566 Vib (V=0) 12 0.107584D+01 0.031748 0.073103 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105833D+01 0.024621 0.056692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103518D+07 6.015016 13.850086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033415 0.000012099 -0.000110774 2 6 -0.000049144 0.000058349 0.000038264 3 6 -0.000095484 -0.000055078 0.000056517 4 6 -0.000039589 -0.000027508 -0.000090314 5 8 0.000004298 -0.000001940 0.000062133 6 1 0.000024499 0.000000216 -0.000017865 7 1 0.000011642 0.000003128 -0.000015874 8 8 0.000071471 -0.000139676 0.000041627 9 8 0.000062820 0.000141965 0.000049114 10 6 0.000013343 0.000022560 -0.000118862 11 6 -0.000021320 -0.000034918 -0.000036593 12 6 0.000012800 0.000005738 0.000004243 13 6 0.000005262 -0.000090218 0.000006872 14 6 -0.000012702 0.000125558 -0.000029496 15 6 -0.000027698 0.000002786 0.000084029 16 1 0.000005867 -0.000007458 0.000001403 17 1 0.000000354 0.000010361 0.000018028 18 1 0.000022308 0.000005355 -0.000008100 19 1 0.000001505 -0.000007874 0.000008331 20 1 -0.000004415 0.000007033 0.000009125 21 1 0.000026632 -0.000016521 -0.000007494 22 1 0.000008742 0.000000090 -0.000007561 23 1 0.000012225 -0.000014048 0.000063246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141965 RMS 0.000048531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162535 RMS 0.000017492 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 --- -0.02670 0.00033 0.00115 0.00256 0.00306 Eigenvalues --- 0.00355 0.00481 0.00493 0.00666 0.00695 Eigenvalues --- 0.00759 0.00929 0.00937 0.00998 0.01090 Eigenvalues --- 0.01142 0.01377 0.01435 0.01495 0.01554 Eigenvalues --- 0.01569 0.01995 0.02031 0.02158 0.02253 Eigenvalues --- 0.02919 0.03012 0.03307 0.03602 0.03712 Eigenvalues --- 0.04400 0.04515 0.05443 0.05634 0.06276 Eigenvalues --- 0.06348 0.07336 0.07859 0.08068 0.11603 Eigenvalues --- 0.14668 0.16635 0.17295 0.21926 0.21981 Eigenvalues --- 0.24483 0.25344 0.25521 0.26990 0.27615 Eigenvalues --- 0.28800 0.32062 0.32680 0.33442 0.33634 Eigenvalues --- 0.34885 0.35261 0.37854 0.38287 0.45961 Eigenvalues --- 0.62111 1.16509 1.17564 Eigenvectors required to have negative eigenvalues: R9 R15 R11 R17 R4 1 0.31019 0.30981 0.20488 0.20468 0.17423 R21 R23 R25 D200 D185 1 0.17416 0.14210 0.14188 -0.12023 0.12015 Angle between quadratic step and forces= 79.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034660 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81427 0.00002 0.00000 -0.00004 -0.00004 2.81424 R2 2.66236 0.00009 0.00000 0.00019 0.00019 2.66255 R3 2.30643 0.00016 0.00000 0.00011 0.00011 2.30654 R4 5.34784 0.00001 0.00000 0.00198 0.00198 5.34982 R5 2.66163 0.00010 0.00000 0.00003 0.00003 2.66166 R6 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R7 5.15459 -0.00001 0.00000 0.00026 0.00026 5.15485 R8 5.11365 0.00000 0.00000 0.00072 0.00072 5.11437 R9 4.08522 0.00000 0.00000 0.00110 0.00110 4.08632 R10 5.14187 -0.00001 0.00000 0.00060 0.00060 5.14248 R11 4.83918 -0.00001 0.00000 0.00007 0.00007 4.83925 R12 2.81418 0.00003 0.00000 0.00006 0.00006 2.81424 R13 2.06530 0.00001 0.00000 0.00004 0.00004 2.06534 R14 5.15583 -0.00001 0.00000 -0.00099 -0.00099 5.15485 R15 4.08675 -0.00001 0.00000 -0.00043 -0.00043 4.08632 R16 5.11391 0.00000 0.00000 0.00046 0.00046 5.11437 R17 4.84041 -0.00001 0.00000 -0.00116 -0.00116 4.83925 R18 5.14366 -0.00001 0.00000 -0.00119 -0.00119 5.14247 R19 2.66241 0.00009 0.00000 0.00014 0.00014 2.66255 R20 2.30643 0.00016 0.00000 0.00011 0.00011 2.30654 R21 5.35012 0.00000 0.00000 -0.00030 -0.00030 5.34982 R22 5.03720 0.00000 0.00000 0.00035 0.00035 5.03756 R23 4.53329 0.00001 0.00000 0.00070 0.00070 4.53400 R24 5.03890 0.00000 0.00000 -0.00134 -0.00134 5.03756 R25 4.53382 0.00000 0.00000 0.00018 0.00018 4.53400 R26 2.87788 0.00003 0.00000 0.00011 0.00011 2.87799 R27 2.81665 0.00002 0.00000 0.00004 0.00004 2.81670 R28 2.12120 0.00000 0.00000 -0.00011 -0.00011 2.12108 R29 2.12797 0.00001 0.00000 0.00008 0.00008 2.12805 R30 2.81664 0.00001 0.00000 0.00005 0.00005 2.81670 R31 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R32 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R33 2.63255 0.00001 0.00000 -0.00007 -0.00007 2.63249 R34 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R35 2.64014 0.00011 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:09:15 2012.