Entering Link 1 = C:\G09W\l1.exe PID= 636. 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 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\DIELS_ALDER_EXO_OPTFRQ1.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.42165 1.14098 -0.23883 C -0.2977 0.69942 -1.10984 C -0.29857 -0.70063 -1.10814 C -1.42472 -1.13787 -0.23684 O -2.07286 0.00269 0.27937 H 0.09039 1.35326 -1.8937 H 0.08462 -1.35602 -1.89338 O -1.88469 -2.21709 0.09867 O -1.8788 2.22167 0.09588 C 0.96103 -0.76124 1.43894 C 1.37782 -1.35987 0.14065 C 2.2949 -0.70627 -0.66571 C 2.29894 0.69972 -0.66495 C 1.38682 1.35794 0.14266 H 1.68182 -1.13121 2.22155 H 1.20935 -2.44442 0.0377 H 2.88582 -1.25567 -1.41275 H 2.89291 1.24637 -1.41162 H 1.22216 2.44291 0.03878 H -0.05186 -1.14472 1.73934 C 0.96353 0.7605 1.43911 H 1.68248 1.12797 2.22463 H -0.04929 1.14731 1.73579 The following ModRedundant input section has been read: B 2 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 estimate D2E/DX2 ! ! R2 R(1,5) 1.4101 estimate D2E/DX2 ! ! R3 R(1,9) 1.2202 estimate D2E/DX2 ! ! R4 R(1,14) 2.8426 estimate D2E/DX2 ! ! R5 R(1,23) 2.4047 estimate D2E/DX2 ! ! R6 R(2,3) 1.4001 estimate D2E/DX2 ! ! R7 R(2,6) 1.092 estimate D2E/DX2 ! ! R8 R(2,13) 2.6345 estimate D2E/DX2 ! ! R9 R(2,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,19) 2.5825 estimate D2E/DX2 ! ! R11 R(2,21) 2.8446 estimate D2E/DX2 ! ! R12 R(3,4) 1.4895 estimate D2E/DX2 ! ! R13 R(3,7) 1.0922 estimate D2E/DX2 ! ! R14 R(3,10) 2.8422 estimate D2E/DX2 ! ! R15 R(3,11) 2.1919 calc D2E/DXDY, step= 0.0026 ! ! R16 R(3,12) 2.6309 estimate D2E/DX2 ! ! R17 R(3,16) 2.5744 estimate D2E/DX2 ! ! R18 R(4,5) 1.4098 estimate D2E/DX2 ! ! R19 R(4,8) 1.2202 estimate D2E/DX2 ! ! R20 R(4,11) 2.8365 estimate D2E/DX2 ! ! R21 R(4,20) 2.4063 estimate D2E/DX2 ! ! R22 R(5,20) 2.7445 estimate D2E/DX2 ! ! R23 R(5,23) 2.7434 estimate D2E/DX2 ! ! R24 R(6,13) 2.6105 estimate D2E/DX2 ! ! R25 R(6,14) 2.414 estimate D2E/DX2 ! ! R26 R(7,11) 2.4103 estimate D2E/DX2 ! ! R27 R(7,12) 2.6105 estimate D2E/DX2 ! ! R28 R(8,20) 2.6835 estimate D2E/DX2 ! ! R29 R(9,23) 2.6815 estimate D2E/DX2 ! ! R30 R(10,11) 1.4892 estimate D2E/DX2 ! ! R31 R(10,15) 1.1265 estimate D2E/DX2 ! ! R32 R(10,20) 1.1239 estimate D2E/DX2 ! ! R33 R(10,21) 1.5217 estimate D2E/DX2 ! ! R34 R(11,12) 1.3851 estimate D2E/DX2 ! ! R35 R(11,16) 1.1024 estimate D2E/DX2 ! ! R36 R(12,13) 1.406 estimate D2E/DX2 ! ! R37 R(12,17) 1.0996 estimate D2E/DX2 ! ! R38 R(13,14) 1.3847 estimate D2E/DX2 ! ! R39 R(13,18) 1.0996 estimate D2E/DX2 ! ! R40 R(14,19) 1.1023 estimate D2E/DX2 ! ! R41 R(14,21) 1.4889 estimate D2E/DX2 ! ! R42 R(21,22) 1.1265 estimate D2E/DX2 ! ! R43 R(21,23) 1.124 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.9174 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.9049 estimate D2E/DX2 ! ! A3 A(2,1,23) 92.8856 estimate D2E/DX2 ! ! A4 A(5,1,9) 116.1756 estimate D2E/DX2 ! ! A5 A(5,1,14) 117.9421 estimate D2E/DX2 ! ! A6 A(9,1,14) 105.4111 estimate D2E/DX2 ! ! A7 A(14,1,23) 47.603 estimate D2E/DX2 ! ! A8 A(1,2,3) 107.1803 estimate D2E/DX2 ! ! A9 A(1,2,6) 120.7042 estimate D2E/DX2 ! ! A10 A(1,2,13) 130.1814 estimate D2E/DX2 ! ! A11 A(1,2,19) 89.0751 estimate D2E/DX2 ! ! A12 A(1,2,21) 78.7044 estimate D2E/DX2 ! ! A13 A(3,2,6) 126.8577 estimate D2E/DX2 ! ! A14 A(3,2,13) 90.0298 estimate D2E/DX2 ! ! A15 A(3,2,14) 107.404 estimate D2E/DX2 ! ! A16 A(3,2,19) 132.4504 estimate D2E/DX2 ! ! A17 A(3,2,21) 91.1837 estimate D2E/DX2 ! ! A18 A(6,2,19) 72.8956 estimate D2E/DX2 ! ! A19 A(6,2,21) 118.2144 estimate D2E/DX2 ! ! A20 A(13,2,19) 49.06 estimate D2E/DX2 ! ! A21 A(13,2,21) 53.9609 estimate D2E/DX2 ! ! A22 A(19,2,21) 47.6235 estimate D2E/DX2 ! ! A23 A(2,3,4) 107.1417 estimate D2E/DX2 ! ! A24 A(2,3,7) 126.7949 estimate D2E/DX2 ! ! A25 A(2,3,10) 91.2686 estimate D2E/DX2 ! ! A26 A(2,3,11) 107.5166 estimate D2E/DX2 ! ! A27 A(2,3,12) 90.0994 estimate D2E/DX2 ! ! A28 A(2,3,16) 132.6511 estimate D2E/DX2 ! ! A29 A(4,3,7) 120.6412 estimate D2E/DX2 ! ! A30 A(4,3,10) 78.7305 estimate D2E/DX2 ! ! A31 A(4,3,12) 130.2628 estimate D2E/DX2 ! ! A32 A(4,3,16) 89.063 estimate D2E/DX2 ! ! A33 A(7,3,10) 118.4253 estimate D2E/DX2 ! ! A34 A(7,3,16) 73.0253 estimate D2E/DX2 ! ! A35 A(10,3,12) 54.0116 estimate D2E/DX2 ! ! A36 A(10,3,16) 47.7079 estimate D2E/DX2 ! ! A37 A(12,3,16) 49.1795 estimate D2E/DX2 ! ! A38 A(3,4,5) 108.9234 estimate D2E/DX2 ! ! A39 A(3,4,8) 134.87 estimate D2E/DX2 ! ! A40 A(3,4,20) 92.8597 estimate D2E/DX2 ! ! A41 A(5,4,8) 116.2045 estimate D2E/DX2 ! ! A42 A(5,4,11) 117.9585 estimate D2E/DX2 ! ! A43 A(8,4,11) 105.4643 estimate D2E/DX2 ! ! A44 A(11,4,20) 47.6846 estimate D2E/DX2 ! ! A45 A(1,5,4) 107.831 estimate D2E/DX2 ! ! A46 A(1,5,20) 101.1225 estimate D2E/DX2 ! ! A47 A(4,5,23) 101.1176 estimate D2E/DX2 ! ! A48 A(20,5,23) 49.3726 estimate D2E/DX2 ! ! A49 A(3,10,15) 155.953 estimate D2E/DX2 ! ! A50 A(3,10,20) 81.2229 estimate D2E/DX2 ! ! A51 A(3,10,21) 88.8257 estimate D2E/DX2 ! ! A52 A(11,10,15) 107.1326 estimate D2E/DX2 ! ! A53 A(11,10,20) 110.3702 estimate D2E/DX2 ! ! A54 A(11,10,21) 113.68 estimate D2E/DX2 ! ! A55 A(15,10,20) 106.1945 estimate D2E/DX2 ! ! A56 A(15,10,21) 109.1053 estimate D2E/DX2 ! ! A57 A(20,10,21) 110.0384 estimate D2E/DX2 ! ! A58 A(4,11,7) 50.02 estimate D2E/DX2 ! ! A59 A(4,11,10) 78.9324 estimate D2E/DX2 ! ! A60 A(4,11,12) 122.6682 estimate D2E/DX2 ! ! A61 A(4,11,16) 85.0424 estimate D2E/DX2 ! ! A62 A(7,11,10) 125.7965 estimate D2E/DX2 ! ! A63 A(7,11,16) 80.8382 estimate D2E/DX2 ! ! A64 A(10,11,12) 120.21 estimate D2E/DX2 ! ! A65 A(10,11,16) 115.73 estimate D2E/DX2 ! ! A66 A(12,11,16) 120.7357 estimate D2E/DX2 ! ! A67 A(3,12,13) 90.0446 estimate D2E/DX2 ! ! A68 A(3,12,17) 114.6184 estimate D2E/DX2 ! ! A69 A(7,12,13) 104.5712 estimate D2E/DX2 ! ! A70 A(7,12,17) 90.6391 estimate D2E/DX2 ! ! A71 A(11,12,13) 118.26 estimate D2E/DX2 ! ! A72 A(11,12,17) 121.0356 estimate D2E/DX2 ! ! A73 A(13,12,17) 119.8979 estimate D2E/DX2 ! ! A74 A(2,13,12) 89.8261 estimate D2E/DX2 ! ! A75 A(2,13,18) 114.6951 estimate D2E/DX2 ! ! A76 A(6,13,12) 104.3396 estimate D2E/DX2 ! ! A77 A(6,13,18) 90.7401 estimate D2E/DX2 ! ! A78 A(12,13,14) 118.2788 estimate D2E/DX2 ! ! A79 A(12,13,18) 119.8887 estimate D2E/DX2 ! ! A80 A(14,13,18) 121.0329 estimate D2E/DX2 ! ! A81 A(1,14,6) 49.9122 estimate D2E/DX2 ! ! A82 A(1,14,13) 122.4289 estimate D2E/DX2 ! ! A83 A(1,14,19) 85.1179 estimate D2E/DX2 ! ! A84 A(1,14,21) 78.7757 estimate D2E/DX2 ! ! A85 A(6,14,19) 80.9203 estimate D2E/DX2 ! ! A86 A(6,14,21) 125.5248 estimate D2E/DX2 ! ! A87 A(13,14,19) 120.7507 estimate D2E/DX2 ! ! A88 A(13,14,21) 120.2895 estimate D2E/DX2 ! ! A89 A(19,14,21) 115.7556 estimate D2E/DX2 ! ! A90 A(4,20,10) 107.0789 estimate D2E/DX2 ! ! A91 A(5,20,8) 48.6153 estimate D2E/DX2 ! ! A92 A(5,20,10) 112.2588 estimate D2E/DX2 ! ! A93 A(8,20,10) 126.0478 estimate D2E/DX2 ! ! A94 A(2,21,10) 88.722 estimate D2E/DX2 ! ! A95 A(2,21,22) 156.1821 estimate D2E/DX2 ! ! A96 A(2,21,23) 81.0479 estimate D2E/DX2 ! ! A97 A(10,21,14) 113.6796 estimate D2E/DX2 ! ! A98 A(10,21,22) 109.1072 estimate D2E/DX2 ! ! A99 A(10,21,23) 110.0395 estimate D2E/DX2 ! ! A100 A(14,21,22) 107.1482 estimate D2E/DX2 ! ! A101 A(14,21,23) 110.3596 estimate D2E/DX2 ! ! A102 A(22,21,23) 106.1869 estimate D2E/DX2 ! ! A103 A(1,23,21) 107.2531 estimate D2E/DX2 ! ! A104 A(5,23,9) 48.6429 estimate D2E/DX2 ! ! A105 A(5,23,21) 112.3918 estimate D2E/DX2 ! ! A106 A(9,23,21) 126.2432 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.4251 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 156.4627 estimate D2E/DX2 ! ! D3 D(5,1,2,13) -104.7526 estimate D2E/DX2 ! ! D4 D(5,1,2,19) -134.1284 estimate D2E/DX2 ! ! D5 D(5,1,2,21) -87.2994 estimate D2E/DX2 ! ! D6 D(9,1,2,3) -179.0101 estimate D2E/DX2 ! ! D7 D(9,1,2,6) -22.9725 estimate D2E/DX2 ! ! D8 D(9,1,2,13) 75.8122 estimate D2E/DX2 ! ! D9 D(9,1,2,19) 46.4363 estimate D2E/DX2 ! ! D10 D(9,1,2,21) 93.2654 estimate D2E/DX2 ! ! D11 D(23,1,2,3) 89.2263 estimate D2E/DX2 ! ! D12 D(23,1,2,6) -114.736 estimate D2E/DX2 ! ! D13 D(23,1,2,13) -15.9513 estimate D2E/DX2 ! ! D14 D(23,1,2,19) -45.3272 estimate D2E/DX2 ! ! D15 D(23,1,2,21) 1.5018 estimate D2E/DX2 ! ! D16 D(2,1,5,4) -0.759 estimate D2E/DX2 ! ! D17 D(2,1,5,20) 62.319 estimate D2E/DX2 ! ! D18 D(9,1,5,4) 178.7953 estimate D2E/DX2 ! ! D19 D(9,1,5,20) -118.1268 estimate D2E/DX2 ! ! D20 D(14,1,5,4) -54.6277 estimate D2E/DX2 ! ! D21 D(14,1,5,20) 8.4502 estimate D2E/DX2 ! ! D22 D(5,1,14,6) 122.4023 estimate D2E/DX2 ! ! D23 D(5,1,14,13) 81.0148 estimate D2E/DX2 ! ! D24 D(5,1,14,19) -155.3635 estimate D2E/DX2 ! ! D25 D(5,1,14,21) -37.8751 estimate D2E/DX2 ! ! D26 D(9,1,14,6) -105.979 estimate D2E/DX2 ! ! D27 D(9,1,14,13) -147.3665 estimate D2E/DX2 ! ! D28 D(9,1,14,19) -23.7448 estimate D2E/DX2 ! ! D29 D(9,1,14,21) 93.7437 estimate D2E/DX2 ! ! D30 D(23,1,14,6) 179.746 estimate D2E/DX2 ! ! D31 D(23,1,14,13) 138.3585 estimate D2E/DX2 ! ! D32 D(23,1,14,19) -98.0198 estimate D2E/DX2 ! ! D33 D(23,1,14,21) 19.4686 estimate D2E/DX2 ! ! D34 D(2,1,23,21) -3.9052 estimate D2E/DX2 ! ! D35 D(14,1,23,21) -26.965 estimate D2E/DX2 ! ! D36 D(1,2,3,4) 0.0653 estimate D2E/DX2 ! ! D37 D(1,2,3,7) 153.7974 estimate D2E/DX2 ! ! D38 D(1,2,3,10) -78.5306 estimate D2E/DX2 ! ! D39 D(1,2,3,11) -105.5566 estimate D2E/DX2 ! ! D40 D(1,2,3,12) -132.5346 estimate D2E/DX2 ! ! D41 D(1,2,3,16) -105.056 estimate D2E/DX2 ! ! D42 D(6,2,3,4) -154.0582 estimate D2E/DX2 ! ! D43 D(6,2,3,7) -0.3261 estimate D2E/DX2 ! ! D44 D(6,2,3,10) 127.346 estimate D2E/DX2 ! ! D45 D(6,2,3,11) 100.32 estimate D2E/DX2 ! ! D46 D(6,2,3,12) 73.3419 estimate D2E/DX2 ! ! D47 D(6,2,3,16) 100.8205 estimate D2E/DX2 ! ! D48 D(13,2,3,4) 132.5586 estimate D2E/DX2 ! ! D49 D(13,2,3,7) -73.7093 estimate D2E/DX2 ! ! D50 D(13,2,3,10) 53.9627 estimate D2E/DX2 ! ! D51 D(13,2,3,11) 26.9367 estimate D2E/DX2 ! ! D52 D(13,2,3,12) -0.0413 estimate D2E/DX2 ! ! D53 D(13,2,3,16) 27.4373 estimate D2E/DX2 ! ! D54 D(14,2,3,4) 105.6245 estimate D2E/DX2 ! ! D55 D(14,2,3,7) -100.6434 estimate D2E/DX2 ! ! D56 D(14,2,3,10) 27.0286 estimate D2E/DX2 ! ! D57 D(14,2,3,11) 0.0026 estimate D2E/DX2 ! ! D58 D(14,2,3,12) -26.9754 estimate D2E/DX2 ! ! D59 D(14,2,3,16) 0.5032 estimate D2E/DX2 ! ! D60 D(19,2,3,4) 105.1304 estimate D2E/DX2 ! ! D61 D(19,2,3,7) -101.1375 estimate D2E/DX2 ! ! D62 D(19,2,3,10) 26.5345 estimate D2E/DX2 ! ! D63 D(19,2,3,11) -0.4915 estimate D2E/DX2 ! ! D64 D(19,2,3,12) -27.4695 estimate D2E/DX2 ! ! D65 D(19,2,3,16) 0.0091 estimate D2E/DX2 ! ! D66 D(21,2,3,4) 78.6059 estimate D2E/DX2 ! ! D67 D(21,2,3,7) -127.662 estimate D2E/DX2 ! ! D68 D(21,2,3,10) 0.01 estimate D2E/DX2 ! ! D69 D(21,2,3,11) -27.016 estimate D2E/DX2 ! ! D70 D(21,2,3,12) -53.994 estimate D2E/DX2 ! ! D71 D(21,2,3,16) -26.5154 estimate D2E/DX2 ! ! D72 D(1,2,13,12) 112.8489 estimate D2E/DX2 ! ! D73 D(1,2,13,18) -123.9838 estimate D2E/DX2 ! ! D74 D(3,2,13,12) 0.0773 estimate D2E/DX2 ! ! D75 D(3,2,13,18) 123.2446 estimate D2E/DX2 ! ! D76 D(19,2,13,12) 153.3372 estimate D2E/DX2 ! ! D77 D(19,2,13,18) -83.4956 estimate D2E/DX2 ! ! D78 D(21,2,13,12) 91.5196 estimate D2E/DX2 ! ! D79 D(21,2,13,18) -145.3132 estimate D2E/DX2 ! ! D80 D(1,2,21,10) 107.2678 estimate D2E/DX2 ! ! D81 D(1,2,21,22) -113.2466 estimate D2E/DX2 ! ! D82 D(1,2,21,23) -3.2498 estimate D2E/DX2 ! ! D83 D(3,2,21,10) -0.0187 estimate D2E/DX2 ! ! D84 D(3,2,21,22) 139.4669 estimate D2E/DX2 ! ! D85 D(3,2,21,23) -110.5363 estimate D2E/DX2 ! ! D86 D(6,2,21,10) -133.8025 estimate D2E/DX2 ! ! D87 D(6,2,21,22) 5.6831 estimate D2E/DX2 ! ! D88 D(6,2,21,23) 115.6799 estimate D2E/DX2 ! ! D89 D(13,2,21,10) -89.1942 estimate D2E/DX2 ! ! D90 D(13,2,21,22) 50.2914 estimate D2E/DX2 ! ! D91 D(13,2,21,23) 160.2882 estimate D2E/DX2 ! ! D92 D(19,2,21,10) -153.5279 estimate D2E/DX2 ! ! D93 D(19,2,21,22) -14.0423 estimate D2E/DX2 ! ! D94 D(19,2,21,23) 95.9545 estimate D2E/DX2 ! ! D95 D(2,3,4,5) -0.5355 estimate D2E/DX2 ! ! D96 D(2,3,4,8) 178.8972 estimate D2E/DX2 ! ! D97 D(2,3,4,20) -89.3267 estimate D2E/DX2 ! ! D98 D(7,3,4,5) -156.2103 estimate D2E/DX2 ! ! D99 D(7,3,4,8) 23.2225 estimate D2E/DX2 ! ! D100 D(7,3,4,20) 114.9985 estimate D2E/DX2 ! ! D101 D(10,3,4,5) 87.296 estimate D2E/DX2 ! ! D102 D(10,3,4,8) -93.2712 estimate D2E/DX2 ! ! D103 D(10,3,4,20) -1.4952 estimate D2E/DX2 ! ! D104 D(12,3,4,5) 104.7489 estimate D2E/DX2 ! ! D105 D(12,3,4,8) -75.8184 estimate D2E/DX2 ! ! D106 D(12,3,4,20) 15.9576 estimate D2E/DX2 ! ! D107 D(16,3,4,5) 134.2196 estimate D2E/DX2 ! ! D108 D(16,3,4,8) -46.3476 estimate D2E/DX2 ! ! D109 D(16,3,4,20) 45.4284 estimate D2E/DX2 ! ! D110 D(2,3,10,15) -139.2597 estimate D2E/DX2 ! ! D111 D(2,3,10,20) 110.4654 estimate D2E/DX2 ! ! D112 D(2,3,10,21) -0.0188 estimate D2E/DX2 ! ! D113 D(4,3,10,15) 113.5112 estimate D2E/DX2 ! ! D114 D(4,3,10,20) 3.2363 estimate D2E/DX2 ! ! D115 D(4,3,10,21) -107.2478 estimate D2E/DX2 ! ! D116 D(7,3,10,15) -5.3746 estimate D2E/DX2 ! ! D117 D(7,3,10,20) -115.6495 estimate D2E/DX2 ! ! D118 D(7,3,10,21) 133.8664 estimate D2E/DX2 ! ! D119 D(12,3,10,15) -50.0583 estimate D2E/DX2 ! ! D120 D(12,3,10,20) -160.3332 estimate D2E/DX2 ! ! D121 D(12,3,10,21) 89.1827 estimate D2E/DX2 ! ! D122 D(16,3,10,15) 14.3783 estimate D2E/DX2 ! ! D123 D(16,3,10,20) -95.8966 estimate D2E/DX2 ! ! D124 D(16,3,10,21) 153.6193 estimate D2E/DX2 ! ! D125 D(2,3,12,13) 0.0774 estimate D2E/DX2 ! ! D126 D(2,3,12,17) -123.1972 estimate D2E/DX2 ! ! D127 D(4,3,12,13) -112.7348 estimate D2E/DX2 ! ! D128 D(4,3,12,17) 123.9906 estimate D2E/DX2 ! ! D129 D(10,3,12,13) -91.4182 estimate D2E/DX2 ! ! D130 D(10,3,12,17) 145.3072 estimate D2E/DX2 ! ! D131 D(16,3,12,13) -153.2783 estimate D2E/DX2 ! ! D132 D(16,3,12,17) 83.4471 estimate D2E/DX2 ! ! D133 D(3,4,5,1) 0.7995 estimate D2E/DX2 ! ! D134 D(3,4,5,23) -62.2525 estimate D2E/DX2 ! ! D135 D(8,4,5,1) -178.7525 estimate D2E/DX2 ! ! D136 D(8,4,5,23) 118.1956 estimate D2E/DX2 ! ! D137 D(11,4,5,1) 54.5438 estimate D2E/DX2 ! ! D138 D(11,4,5,23) -8.5082 estimate D2E/DX2 ! ! D139 D(5,4,11,7) -122.3604 estimate D2E/DX2 ! ! D140 D(5,4,11,10) 37.9957 estimate D2E/DX2 ! ! D141 D(5,4,11,12) -80.9269 estimate D2E/DX2 ! ! D142 D(5,4,11,16) 155.4465 estimate D2E/DX2 ! ! D143 D(8,4,11,7) 105.9154 estimate D2E/DX2 ! ! D144 D(8,4,11,10) -93.7284 estimate D2E/DX2 ! ! D145 D(8,4,11,12) 147.3489 estimate D2E/DX2 ! ! D146 D(8,4,11,16) 23.7223 estimate D2E/DX2 ! ! D147 D(20,4,11,7) -179.7774 estimate D2E/DX2 ! ! D148 D(20,4,11,10) -19.4212 estimate D2E/DX2 ! ! D149 D(20,4,11,12) -138.3439 estimate D2E/DX2 ! ! D150 D(20,4,11,16) 98.0295 estimate D2E/DX2 ! ! D151 D(3,4,20,10) 3.8817 estimate D2E/DX2 ! ! D152 D(11,4,20,10) 26.8923 estimate D2E/DX2 ! ! D153 D(1,5,20,8) -137.2806 estimate D2E/DX2 ! ! D154 D(1,5,20,10) -18.1488 estimate D2E/DX2 ! ! D155 D(23,5,20,8) -172.5555 estimate D2E/DX2 ! ! D156 D(23,5,20,10) -53.4237 estimate D2E/DX2 ! ! D157 D(4,5,23,9) 137.3016 estimate D2E/DX2 ! ! D158 D(4,5,23,21) 18.0136 estimate D2E/DX2 ! ! D159 D(20,5,23,9) 172.6328 estimate D2E/DX2 ! ! D160 D(20,5,23,21) 53.3448 estimate D2E/DX2 ! ! D161 D(2,6,13,14) -60.4767 estimate D2E/DX2 ! ! D162 D(3,7,11,12) -110.1832 estimate D2E/DX2 ! ! D163 D(15,10,11,4) 149.3602 estimate D2E/DX2 ! ! D164 D(15,10,11,7) 167.8774 estimate D2E/DX2 ! ! D165 D(15,10,11,12) -89.1365 estimate D2E/DX2 ! ! D166 D(15,10,11,16) 70.4304 estimate D2E/DX2 ! ! D167 D(20,10,11,4) 34.1602 estimate D2E/DX2 ! ! D168 D(20,10,11,7) 52.6775 estimate D2E/DX2 ! ! D169 D(20,10,11,12) 155.6636 estimate D2E/DX2 ! ! D170 D(20,10,11,16) -44.7695 estimate D2E/DX2 ! ! D171 D(21,10,11,4) -90.0304 estimate D2E/DX2 ! ! D172 D(21,10,11,7) -71.5131 estimate D2E/DX2 ! ! D173 D(21,10,11,12) 31.4729 estimate D2E/DX2 ! ! D174 D(21,10,11,16) -168.9601 estimate D2E/DX2 ! ! D175 D(3,10,20,4) -2.0547 estimate D2E/DX2 ! ! D176 D(3,10,20,5) -34.4552 estimate D2E/DX2 ! ! D177 D(3,10,20,8) 19.6977 estimate D2E/DX2 ! ! D178 D(11,10,20,4) -42.8106 estimate D2E/DX2 ! ! D179 D(11,10,20,5) -75.2112 estimate D2E/DX2 ! ! D180 D(11,10,20,8) -21.0582 estimate D2E/DX2 ! ! D181 D(15,10,20,4) -158.5994 estimate D2E/DX2 ! ! D182 D(15,10,20,5) 169.0 estimate D2E/DX2 ! ! D183 D(15,10,20,8) -136.847 estimate D2E/DX2 ! ! D184 D(21,10,20,4) 83.4495 estimate D2E/DX2 ! ! D185 D(21,10,20,5) 51.0489 estimate D2E/DX2 ! ! D186 D(21,10,20,8) 105.2019 estimate D2E/DX2 ! ! D187 D(3,10,21,2) 0.0092 estimate D2E/DX2 ! ! D188 D(3,10,21,14) -44.3569 estimate D2E/DX2 ! ! D189 D(3,10,21,22) -163.8713 estimate D2E/DX2 ! ! D190 D(3,10,21,23) 79.9995 estimate D2E/DX2 ! ! D191 D(11,10,21,2) 44.163 estimate D2E/DX2 ! ! D192 D(11,10,21,14) -0.2031 estimate D2E/DX2 ! ! D193 D(11,10,21,22) -119.7176 estimate D2E/DX2 ! ! D194 D(11,10,21,23) 124.1532 estimate D2E/DX2 ! ! D195 D(15,10,21,2) 163.6567 estimate D2E/DX2 ! ! D196 D(15,10,21,14) 119.2905 estimate D2E/DX2 ! ! D197 D(15,10,21,22) -0.2239 estimate D2E/DX2 ! ! D198 D(15,10,21,23) -116.3531 estimate D2E/DX2 ! ! D199 D(20,10,21,2) -80.2067 estimate D2E/DX2 ! ! D200 D(20,10,21,14) -124.5729 estimate D2E/DX2 ! ! D201 D(20,10,21,22) 115.9127 estimate D2E/DX2 ! ! D202 D(20,10,21,23) -0.2165 estimate D2E/DX2 ! ! D203 D(4,11,12,13) 63.4934 estimate D2E/DX2 ! ! D204 D(4,11,12,17) -106.2104 estimate D2E/DX2 ! ! D205 D(10,11,12,13) -32.7908 estimate D2E/DX2 ! ! D206 D(10,11,12,17) 157.5054 estimate D2E/DX2 ! ! D207 D(16,11,12,13) 168.6718 estimate D2E/DX2 ! ! D208 D(16,11,12,17) -1.0321 estimate D2E/DX2 ! ! D209 D(3,12,13,2) -0.0411 estimate D2E/DX2 ! ! D210 D(3,12,13,6) -19.3949 estimate D2E/DX2 ! ! D211 D(3,12,13,14) 51.1322 estimate D2E/DX2 ! ! D212 D(3,12,13,18) -118.7356 estimate D2E/DX2 ! ! D213 D(7,12,13,2) 19.3408 estimate D2E/DX2 ! ! D214 D(7,12,13,6) -0.013 estimate D2E/DX2 ! ! D215 D(7,12,13,14) 70.5142 estimate D2E/DX2 ! ! D216 D(7,12,13,18) -99.3537 estimate D2E/DX2 ! ! D217 D(11,12,13,2) -51.1169 estimate D2E/DX2 ! ! D218 D(11,12,13,6) -70.4707 estimate D2E/DX2 ! ! D219 D(11,12,13,14) 0.0564 estimate D2E/DX2 ! ! D220 D(11,12,13,18) -169.8114 estimate D2E/DX2 ! ! D221 D(17,12,13,2) 118.7077 estimate D2E/DX2 ! ! D222 D(17,12,13,6) 99.354 estimate D2E/DX2 ! ! D223 D(17,12,13,14) 169.8811 estimate D2E/DX2 ! ! D224 D(17,12,13,18) 0.0133 estimate D2E/DX2 ! ! D225 D(12,13,14,1) -63.3602 estimate D2E/DX2 ! ! D226 D(12,13,14,19) -168.4697 estimate D2E/DX2 ! ! D227 D(12,13,14,21) 32.611 estimate D2E/DX2 ! ! D228 D(18,13,14,1) 106.3867 estimate D2E/DX2 ! ! D229 D(18,13,14,19) 1.2772 estimate D2E/DX2 ! ! D230 D(18,13,14,21) -157.6422 estimate D2E/DX2 ! ! D231 D(1,14,21,10) 90.0135 estimate D2E/DX2 ! ! D232 D(1,14,21,22) -149.3642 estimate D2E/DX2 ! ! D233 D(1,14,21,23) -34.1701 estimate D2E/DX2 ! ! D234 D(6,14,21,10) 71.518 estimate D2E/DX2 ! ! D235 D(6,14,21,22) -167.8597 estimate D2E/DX2 ! ! D236 D(6,14,21,23) -52.6656 estimate D2E/DX2 ! ! D237 D(13,14,21,10) -31.133 estimate D2E/DX2 ! ! D238 D(13,14,21,22) 89.4894 estimate D2E/DX2 ! ! D239 D(13,14,21,23) -155.3165 estimate D2E/DX2 ! ! D240 D(19,14,21,10) 168.9393 estimate D2E/DX2 ! ! D241 D(19,14,21,22) -70.4383 estimate D2E/DX2 ! ! D242 D(19,14,21,23) 44.7558 estimate D2E/DX2 ! ! D243 D(2,21,23,1) 2.0655 estimate D2E/DX2 ! ! D244 D(2,21,23,5) 34.5294 estimate D2E/DX2 ! ! D245 D(2,21,23,9) -19.7342 estimate D2E/DX2 ! ! D246 D(10,21,23,1) -83.2602 estimate D2E/DX2 ! ! D247 D(10,21,23,5) -50.7963 estimate D2E/DX2 ! ! D248 D(10,21,23,9) -105.0599 estimate D2E/DX2 ! ! D249 D(14,21,23,1) 42.9926 estimate D2E/DX2 ! ! D250 D(14,21,23,5) 75.4564 estimate D2E/DX2 ! ! D251 D(14,21,23,9) 21.1929 estimate D2E/DX2 ! ! D252 D(22,21,23,1) 158.7902 estimate D2E/DX2 ! ! D253 D(22,21,23,5) -168.746 estimate D2E/DX2 ! ! D254 D(22,21,23,9) 136.9904 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 -1.421651 1.140981 -0.238831 2 6 0 -0.297698 0.699423 -1.109844 3 6 0 -0.298570 -0.700627 -1.108141 4 6 0 -1.424716 -1.137871 -0.236835 5 8 0 -2.072861 0.002687 0.279373 6 1 0 0.090386 1.353264 -1.893698 7 1 0 0.084619 -1.356016 -1.893381 8 8 0 -1.884693 -2.217094 0.098674 9 8 0 -1.878796 2.221667 0.095883 10 6 0 0.961026 -0.761235 1.438938 11 6 0 1.377818 -1.359869 0.140645 12 6 0 2.294901 -0.706270 -0.665710 13 6 0 2.298941 0.699718 -0.664953 14 6 0 1.386819 1.357936 0.142659 15 1 0 1.681817 -1.131205 2.221549 16 1 0 1.209350 -2.444422 0.037704 17 1 0 2.885824 -1.255665 -1.412750 18 1 0 2.892905 1.246367 -1.411621 19 1 0 1.222164 2.442906 0.038784 20 1 0 -0.051861 -1.144721 1.739339 21 6 0 0.963530 0.760502 1.439110 22 1 0 1.682482 1.127971 2.224630 23 1 0 -0.049290 1.147305 1.735792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488928 0.000000 3 C 2.325625 1.400051 0.000000 4 C 2.278855 2.325503 1.489484 0.000000 5 O 1.410079 2.359358 2.359651 1.409764 0.000000 6 H 2.251645 1.092037 2.233127 3.353578 3.350512 7 H 3.352817 2.232695 1.092232 2.251627 3.349874 8 O 3.406609 3.533432 2.504368 1.220192 2.235059 9 O 1.220204 2.504172 3.533637 3.406374 2.234995 10 C 3.480012 3.195966 2.842159 2.939700 3.336561 11 C 3.772967 2.934580 2.191881 2.836542 3.712545 12 C 4.172208 2.982415 2.630944 3.769053 4.524726 13 C 3.770822 2.634476 2.984032 4.174403 4.526616 14 C 2.842553 2.200000 2.939850 3.778597 3.718168 15 H 4.565940 4.285774 3.897969 3.961596 4.376684 16 H 4.455755 3.670398 2.574413 2.953092 4.101177 17 H 5.067183 3.748191 3.246724 4.469609 5.388440 18 H 4.472352 3.251179 3.750786 5.070164 5.391200 19 H 2.960040 2.582452 3.675577 4.461379 4.107279 20 H 3.318722 3.402815 2.892443 2.406250 2.744538 21 C 2.940976 2.844573 3.196292 3.480852 3.337506 22 H 3.962884 3.901728 4.286689 4.565909 4.376401 23 H 2.404693 2.891358 3.400728 3.317391 2.743382 6 7 8 9 10 6 H 0.000000 7 H 2.709286 0.000000 8 O 4.540698 2.930517 0.000000 9 O 2.930910 4.540042 4.438766 0.000000 10 C 4.041730 3.496599 3.466114 4.331985 0.000000 11 C 3.627275 2.410320 3.373511 4.840965 1.489175 12 C 3.257226 2.610497 4.509532 5.154860 2.492346 13 C 2.610489 3.261641 5.156909 4.510952 2.889768 14 C 2.414024 3.634105 4.846191 3.378233 2.520422 15 H 5.063645 4.419755 4.290192 5.332745 1.126453 16 H 4.405089 2.485706 3.102982 5.595750 2.204142 17 H 3.853868 2.843910 5.095741 6.088466 3.475836 18 H 2.845688 3.858881 6.091141 5.098324 3.986014 19 H 2.490528 4.411245 5.601049 3.109366 3.506443 20 H 4.411249 3.641418 2.683475 4.167878 1.123941 21 C 3.495906 4.044457 4.333038 3.466710 1.521739 22 H 4.421103 5.067679 5.332343 4.290738 2.169541 23 H 3.638011 4.410833 4.167498 2.681538 2.179767 11 12 13 14 15 11 C 0.000000 12 C 1.385078 0.000000 13 C 2.395695 1.405994 0.000000 14 C 2.717821 2.395625 1.384722 0.000000 15 H 2.115387 2.982064 3.473473 3.256475 0.000000 16 H 1.102376 2.166653 3.400963 3.807944 2.591707 17 H 2.167482 1.099588 2.174202 3.390756 3.830568 18 H 3.390794 2.174117 1.099605 2.167148 4.507716 19 H 3.807322 3.400645 2.166425 1.102298 4.213076 20 H 2.155480 3.388774 3.835211 3.298860 1.799541 21 C 2.520639 2.890370 2.492809 1.488921 2.169494 22 H 3.259626 3.477580 2.985484 2.115397 2.259178 23 H 3.296521 3.833821 3.387934 2.155191 2.902464 16 17 18 19 20 16 H 0.000000 17 H 2.515457 0.000000 18 H 4.307763 2.502042 0.000000 19 H 4.887345 4.307452 2.515304 0.000000 20 H 2.485043 4.310217 4.931277 4.169664 0.000000 21 C 3.506552 3.986634 3.476380 2.204152 2.179686 22 H 4.215269 4.512237 3.834249 2.592078 2.899755 23 H 4.167515 4.929754 4.309586 2.484957 2.292030 21 22 23 21 C 0.000000 22 H 1.126484 0.000000 23 H 1.124029 1.799547 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 -1.421651 1.140981 -0.238831 2 6 0 -0.297698 0.699423 -1.109844 3 6 0 -0.298570 -0.700627 -1.108141 4 6 0 -1.424716 -1.137871 -0.236835 5 8 0 -2.072861 0.002686 0.279373 6 1 0 0.090386 1.353264 -1.893698 7 1 0 0.084619 -1.356016 -1.893381 8 8 0 -1.884692 -2.217094 0.098674 9 8 0 -1.878797 2.221667 0.095883 10 6 0 0.961026 -0.761235 1.438938 11 6 0 1.377818 -1.359869 0.140645 12 6 0 2.294901 -0.706269 -0.665710 13 6 0 2.298941 0.699719 -0.664953 14 6 0 1.386819 1.357936 0.142659 15 1 0 1.681817 -1.131204 2.221549 16 1 0 1.209351 -2.444422 0.037704 17 1 0 2.885824 -1.255664 -1.412750 18 1 0 2.892905 1.246368 -1.411621 19 1 0 1.222163 2.442906 0.038784 20 1 0 -0.051861 -1.144721 1.739339 21 6 0 0.963530 0.760502 1.439110 22 1 0 1.682482 1.127972 2.224630 23 1 0 -0.049290 1.147305 1.735792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172317 0.8823726 0.6766257 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 470.6378798188 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) = -0.508482343753E-01 A.U. after 17 cycles Convg = 0.4080D-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 -- -1.55713 -1.45649 -1.44616 -1.37100 -1.23614 Alpha occ. eigenvalues -- -1.18852 -1.18266 -0.97227 -0.89391 -0.86685 Alpha occ. eigenvalues -- -0.83310 -0.81312 -0.68091 -0.66453 -0.65467 Alpha occ. eigenvalues -- -0.64515 -0.63308 -0.59190 -0.58308 -0.57111 Alpha occ. eigenvalues -- -0.55594 -0.55005 -0.54486 -0.53049 -0.52148 Alpha occ. eigenvalues -- -0.47909 -0.46866 -0.45622 -0.45537 -0.44463 Alpha occ. eigenvalues -- -0.43390 -0.42669 -0.36855 -0.34158 Alpha virt. eigenvalues -- -0.04174 -0.01935 0.03509 0.05117 0.06243 Alpha virt. eigenvalues -- 0.06543 0.09071 0.10404 0.11624 0.11942 Alpha virt. eigenvalues -- 0.12436 0.12877 0.13417 0.13838 0.14282 Alpha virt. eigenvalues -- 0.14569 0.14882 0.15357 0.15642 0.15915 Alpha virt. eigenvalues -- 0.15937 0.16515 0.17781 0.18290 0.19239 Alpha virt. eigenvalues -- 0.19403 0.22488 0.22830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.676759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.197453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677042 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264132 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826301 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 H 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 C 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 0.826591 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.260545 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260640 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149990 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.093406 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148120 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 H 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 C 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 4.149129 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.092334 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897090 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861980 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860804 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 C 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 H 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 0.861939 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893711 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.150090 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896964 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893656 Mulliken atomic charges: 1 1 C 0.323241 2 C -0.200497 3 C -0.197453 4 C 0.322958 5 O -0.264132 6 H 0.173699 7 H 0.173409 8 O -0.260545 9 O -0.260640 10 C -0.149990 11 C -0.093406 12 C -0.148120 13 C -0.149129 14 C -0.092334 15 H 0.102910 16 H 0.138020 17 H 0.139171 18 H 0.139196 19 H 0.138061 20 H 0.106289 21 C -0.150090 22 H 0.103036 23 H 0.106344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323241 2 C -0.026798 3 C -0.024044 4 C 0.322958 5 O -0.264132 8 O -0.260545 9 O -0.260640 10 C 0.059210 11 C 0.044614 12 C -0.008949 13 C -0.009933 14 C 0.045727 21 C 0.059290 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0795 Y= -0.0105 Z= -1.8421 Tot= 5.4032 N-N= 4.706378798188D+02 E-N=-8.433824105214D+02 KE=-4.715645015485D+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 -0.000024824 -0.000022813 -0.000009938 2 6 -0.006222984 -0.002439358 -0.004634611 3 6 -0.006663128 0.002601953 -0.004951548 4 6 0.000029974 0.000010567 0.000003487 5 8 -0.000026905 0.000008740 -0.000026043 6 1 0.000000131 -0.000000767 0.000000622 7 1 0.000003421 0.000002542 -0.000001349 8 8 0.000003014 -0.000009958 0.000019331 9 8 0.000003594 0.000014762 0.000015236 10 6 -0.000006261 -0.000033502 0.000013927 11 6 0.006650278 -0.002611512 0.004949123 12 6 -0.000003635 -0.000000108 -0.000005799 13 6 -0.000003183 0.000005819 0.000004967 14 6 0.006249203 0.002443087 0.004633949 15 1 0.000006064 0.000004484 -0.000002642 16 1 -0.000003654 -0.000002384 -0.000000554 17 1 0.000001452 0.000000469 0.000003235 18 1 -0.000000680 -0.000000068 0.000000044 19 1 -0.000003632 0.000001189 -0.000001650 20 1 -0.000014464 -0.000001408 -0.000026123 21 6 -0.000002731 0.000039528 0.000042653 22 1 0.000000801 -0.000011883 -0.000015975 23 1 0.000028150 0.000000623 -0.000010343 ------------------------------------------------------------------- Cartesian Forces: Max 0.006663128 RMS 0.002028376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001971167 RMS 0.000283043 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005567 RMS(Int)= 0.00022145 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421659 1.140919 -0.238892 2 6 0 -0.297867 0.699305 -1.109950 3 6 0 -0.298663 -0.700661 -1.108192 4 6 0 -1.424749 -1.137903 -0.236872 5 8 0 -2.072861 0.002648 0.279325 6 1 0 0.090249 1.353117 -1.893693 7 1 0 0.084546 -1.356034 -1.893390 8 8 0 -1.884689 -2.217127 0.098658 9 8 0 -1.878757 2.221633 0.095833 10 6 0 0.961027 -0.761212 1.438928 11 6 0 1.377780 -1.359860 0.140622 12 6 0 2.294866 -0.706252 -0.665710 13 6 0 2.298987 0.699789 -0.664884 14 6 0 1.387068 1.358045 0.142845 15 1 0 1.681829 -1.131152 2.221543 16 1 0 1.209290 -2.444411 0.037673 17 1 0 2.885758 -1.255656 -1.412767 18 1 0 2.892940 1.246443 -1.411558 19 1 0 1.222331 2.442876 0.038906 20 1 0 -0.051867 -1.144717 1.739310 21 6 0 0.963606 0.760571 1.439135 22 1 0 1.682557 1.128037 2.224657 23 1 0 -0.049275 1.147333 1.735790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488850 0.000000 3 C 2.325558 1.399967 0.000000 4 C 2.278825 2.325395 1.489445 0.000000 5 O 1.410062 2.359242 2.359582 1.409740 0.000000 6 H 2.251502 1.091951 2.232995 3.353424 3.350346 7 H 3.352729 2.232585 1.092199 2.251578 3.349793 8 O 3.406583 3.533315 2.504323 1.220185 2.235051 9 O 1.220214 2.504119 3.533578 3.406362 2.235004 10 C 3.479997 3.196045 2.842236 2.939750 3.336561 11 C 3.772902 2.934601 2.191926 2.836536 3.712492 12 C 4.172142 2.982482 2.631010 3.769052 4.524673 13 C 3.770846 2.634717 2.984220 4.174508 4.526654 14 C 2.842854 2.200554 2.940247 3.778923 3.718446 15 H 4.565927 4.285862 3.898051 3.961651 4.376690 16 H 4.455668 3.670356 2.574411 2.953049 4.101099 17 H 5.067089 3.748204 3.246740 4.469570 5.388358 18 H 4.472365 3.251396 3.750943 5.070249 5.391224 19 H 2.960228 2.582811 3.675742 4.461509 4.107409 20 H 3.318697 3.402825 2.892466 2.406272 2.744525 21 C 2.941077 2.844803 3.196466 3.481011 3.337625 22 H 3.963004 3.901986 4.286870 4.566066 4.376527 23 H 2.404755 2.891498 3.400810 3.317473 2.743446 6 7 8 9 10 6 H 0.000000 7 H 2.709156 0.000000 8 O 4.540538 2.930465 0.000000 9 O 2.930788 4.539963 4.438765 0.000000 10 C 4.041659 3.496624 3.466138 4.331933 0.000000 11 C 3.627178 2.410327 3.373480 4.840882 1.489182 12 C 3.257188 2.610542 4.509510 5.154763 2.492318 13 C 2.610619 3.261807 5.156990 4.510904 2.889756 14 C 2.414384 3.634424 4.846463 3.378404 2.520435 15 H 5.063584 4.419792 4.290225 5.332690 1.126453 16 H 4.404957 2.485683 3.102915 5.595658 2.204158 17 H 3.853810 2.843917 5.095684 6.088351 3.475807 18 H 2.845858 3.859032 6.091207 5.098266 3.986005 19 H 2.490808 4.411354 5.601140 3.109492 3.506354 20 H 4.411132 3.641397 2.683474 4.167836 1.123948 21 C 3.495942 4.044562 4.333168 3.466726 1.521784 22 H 4.421189 5.067796 5.332470 4.290781 2.169617 23 H 3.637988 4.410861 4.167558 2.681526 2.179766 11 12 13 14 15 11 C 0.000000 12 C 1.385070 0.000000 13 C 2.395750 1.406047 0.000000 14 C 2.717922 2.395658 1.384675 0.000000 15 H 2.115416 2.982043 3.473426 3.256373 0.000000 16 H 1.102379 2.166661 3.401032 3.808062 2.591762 17 H 2.167458 1.099588 2.174256 3.390786 3.830555 18 H 3.390839 2.174166 1.099605 2.167089 4.507678 19 H 3.807271 3.400562 2.166302 1.102180 4.212922 20 H 2.155454 3.388735 3.835214 3.298947 1.799566 21 C 2.520695 2.890362 2.492757 1.488847 2.169474 22 H 3.259712 3.477608 2.985436 2.115220 2.259191 23 H 3.296523 3.833793 3.387900 2.155215 2.902443 16 17 18 19 20 16 H 0.000000 17 H 2.515445 0.000000 18 H 4.307824 2.502109 0.000000 19 H 4.887305 4.307375 2.515200 0.000000 20 H 2.485013 4.310167 4.931278 4.169626 0.000000 21 C 3.506617 3.986626 3.476328 2.204026 2.179773 22 H 4.215361 4.512265 3.834202 2.591933 2.899863 23 H 4.167519 4.929725 4.309553 2.484920 2.292055 21 22 23 21 C 0.000000 22 H 1.126484 0.000000 23 H 1.124063 1.799613 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 -1.421519 1.141103 -0.238884 2 6 0 -0.297782 0.699348 -1.109941 3 6 0 -0.298754 -0.700618 -1.108183 4 6 0 -1.424894 -1.137719 -0.236864 5 8 0 -2.072864 0.002914 0.279334 6 1 0 0.090416 1.353110 -1.893684 7 1 0 0.084373 -1.356039 -1.893381 8 8 0 -1.884970 -2.216885 0.098667 9 8 0 -1.878481 2.221874 0.095841 10 6 0 0.960928 -0.761327 1.438937 11 6 0 1.377606 -1.360028 0.140631 12 6 0 2.294774 -0.706535 -0.665701 13 6 0 2.299072 0.699505 -0.664876 14 6 0 1.387236 1.357876 0.142854 15 1 0 1.681684 -1.131358 2.221551 16 1 0 1.208980 -2.444558 0.037682 17 1 0 2.885597 -1.256013 -1.412759 18 1 0 2.893094 1.246085 -1.411549 19 1 0 1.222635 2.442728 0.038915 20 1 0 -0.052014 -1.144706 1.739318 21 6 0 0.963698 0.760455 1.439144 22 1 0 1.682696 1.127831 2.224666 23 1 0 -0.049134 1.147345 1.735798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172134 0.8823502 0.6766139 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 470.6360928341 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) = -0.508574994037E-01 A.U. after 10 cycles Convg = 0.8333D-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 -0.000057043 0.000027341 0.000019343 2 6 -0.006221583 -0.002458316 -0.004663551 3 6 -0.006682044 0.002621322 -0.005003826 4 6 0.000019681 -0.000017019 0.000030226 5 8 -0.000065743 0.000007883 0.000005141 6 1 0.000040973 0.000037727 -0.000028111 7 1 0.000022472 -0.000017957 -0.000012456 8 8 -0.000006494 -0.000023683 0.000023080 9 8 0.000007783 -0.000003051 0.000013006 10 6 -0.000010122 -0.000012450 0.000008009 11 6 0.006735342 -0.002595164 0.004965043 12 6 -0.000038206 -0.000032769 0.000019640 13 6 -0.000021925 0.000020557 0.000019443 14 6 0.006298052 0.002379189 0.004593020 15 1 0.000004141 -0.000000355 -0.000006210 16 1 -0.000005208 0.000002029 -0.000001224 17 1 -0.000001459 0.000006082 -0.000001379 18 1 -0.000001726 -0.000005560 -0.000004829 19 1 -0.000014460 0.000078292 -0.000008657 20 1 -0.000008700 0.000008624 -0.000023744 21 6 -0.000037987 -0.000002787 0.000077888 22 1 -0.000005327 -0.000019901 -0.000003405 23 1 0.000049585 -0.000000031 -0.000016447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735342 RMS 0.002036877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001979596 RMS 0.000283166 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005588 RMS(Int)= 0.00022128 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421683 1.141014 -0.238869 2 6 0 -0.297791 0.699458 -1.109896 3 6 0 -0.298739 -0.700507 -1.108248 4 6 0 -1.424724 -1.137809 -0.236898 5 8 0 -2.072861 0.002726 0.279324 6 1 0 0.090314 1.353281 -1.893708 7 1 0 0.084479 -1.355872 -1.893367 8 8 0 -1.884653 -2.217060 0.098623 9 8 0 -1.878791 2.221700 0.095867 10 6 0 0.961102 -0.761305 1.438963 11 6 0 1.378069 -1.359981 0.140831 12 6 0 2.294946 -0.706339 -0.665640 13 6 0 2.298905 0.699701 -0.664952 14 6 0 1.386781 1.357927 0.142636 15 1 0 1.681892 -1.131273 2.221576 16 1 0 1.209518 -2.444394 0.037826 17 1 0 2.885858 -1.255738 -1.412686 18 1 0 2.892838 1.246360 -1.411638 19 1 0 1.222104 2.442895 0.038753 20 1 0 -0.051846 -1.144750 1.739336 21 6 0 0.963531 0.760478 1.439100 22 1 0 1.682495 1.127917 2.224623 23 1 0 -0.049296 1.147301 1.735762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488890 0.000000 3 C 2.325516 1.399967 0.000000 4 C 2.278825 2.325436 1.489405 0.000000 5 O 1.410055 2.359288 2.359534 1.409747 0.000000 6 H 2.251596 1.092004 2.233015 3.353489 3.350432 7 H 3.352660 2.232564 1.092141 2.251474 3.349700 8 O 3.406597 3.533373 2.504315 1.220202 2.235067 9 O 1.220197 2.504126 3.533519 3.406348 2.234987 10 C 3.480173 3.196141 2.842390 2.939801 3.336681 11 C 3.773296 2.934981 2.192439 2.836845 3.712825 12 C 4.172311 2.982601 2.631185 3.769076 4.524762 13 C 3.770820 2.634541 2.984100 4.174337 4.526563 14 C 2.842547 2.200045 2.939871 3.778532 3.718115 15 H 4.566098 4.285956 3.898228 3.961716 4.376810 16 H 4.455887 3.670565 2.574775 2.953281 4.101309 17 H 5.067265 3.748345 3.246940 4.469620 5.388462 18 H 4.472313 3.251194 3.750800 5.070071 5.391117 19 H 2.959997 2.582450 3.675534 4.461291 4.107200 20 H 3.318804 3.402897 2.892584 2.406313 2.744602 21 C 2.941026 2.844650 3.196371 3.480836 3.337506 22 H 3.962939 3.901810 4.286776 4.565896 4.376407 23 H 2.404715 2.891380 3.400737 3.317366 2.743370 6 7 8 9 10 6 H 0.000000 7 H 2.709160 0.000000 8 O 4.540618 2.930384 0.000000 9 O 2.930859 4.539880 4.438765 0.000000 10 C 4.041837 3.496627 3.466131 4.332115 0.000000 11 C 3.627597 2.410675 3.373681 4.841240 1.489101 12 C 3.257390 2.610627 4.509482 5.154938 2.492291 13 C 2.610534 3.261606 5.156812 4.510928 2.889760 14 C 2.414032 3.634007 4.846107 3.378203 2.520477 15 H 5.063763 4.419833 4.290234 5.332873 1.126453 16 H 4.405199 2.485980 3.103107 5.595843 2.204015 17 H 3.854015 2.844082 5.095681 6.088529 3.475780 18 H 2.845693 3.858829 6.091025 5.098265 3.986006 19 H 2.490505 4.411113 5.600956 3.109299 3.506509 20 H 4.411278 3.641385 2.683463 4.167938 1.123974 21 C 3.495931 4.044380 4.332986 3.466734 1.521785 22 H 4.421140 5.067613 5.332288 4.290772 2.169522 23 H 3.637990 4.410709 4.167456 2.681537 2.179856 11 12 13 14 15 11 C 0.000000 12 C 1.385030 0.000000 13 C 2.395729 1.406046 0.000000 14 C 2.717923 2.395676 1.384713 0.000000 15 H 2.115211 2.982016 3.473501 3.256562 0.000000 16 H 1.102256 2.166530 3.400881 3.807893 2.591561 17 H 2.167419 1.099588 2.174249 3.390796 3.830520 18 H 3.390826 2.174171 1.099605 2.167123 4.507745 19 H 3.807442 3.400711 2.166432 1.102301 4.213169 20 H 2.155505 3.388738 3.835183 3.298861 1.799607 21 C 2.520653 2.890354 2.492780 1.488927 2.169570 22 H 3.259525 3.477529 2.985460 2.115424 2.259192 23 H 3.296611 3.833821 3.387893 2.155164 2.902573 16 17 18 19 20 16 H 0.000000 17 H 2.515353 0.000000 18 H 4.307687 2.502107 0.000000 19 H 4.887305 4.307509 2.515290 0.000000 20 H 2.485005 4.310181 4.931248 4.169667 0.000000 21 C 3.506463 3.986621 3.476350 2.204168 2.179685 22 H 4.215114 4.512195 3.834234 2.592133 2.899733 23 H 4.167478 4.929751 4.309535 2.484927 2.292055 21 22 23 21 C 0.000000 22 H 1.126484 0.000000 23 H 1.124037 1.799573 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 -1.421831 1.140829 -0.238860 2 6 0 -0.297882 0.699415 -1.109886 3 6 0 -0.298653 -0.700550 -1.108239 4 6 0 -1.424583 -1.137994 -0.236889 5 8 0 -2.072865 0.002459 0.279333 6 1 0 0.090140 1.353288 -1.893699 7 1 0 0.084647 -1.355867 -1.893358 8 8 0 -1.884376 -2.217303 0.098632 9 8 0 -1.879075 2.221458 0.095876 10 6 0 0.961195 -0.761188 1.438972 11 6 0 1.378238 -1.359812 0.140840 12 6 0 2.295032 -0.706054 -0.665631 13 6 0 2.298814 0.699987 -0.664943 14 6 0 1.386606 1.358097 0.142645 15 1 0 1.682032 -1.131066 2.221585 16 1 0 1.209824 -2.444246 0.037835 17 1 0 2.886013 -1.255378 -1.412677 18 1 0 2.892678 1.246720 -1.411628 19 1 0 1.221792 2.443044 0.038762 20 1 0 -0.051705 -1.144761 1.739345 21 6 0 0.963432 0.760595 1.439109 22 1 0 1.682349 1.128124 2.224632 23 1 0 -0.049444 1.147290 1.735771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172133 0.8823507 0.6766139 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 470.6361299502 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) = -0.508580688712E-01 A.U. after 10 cycles Convg = 0.3523D-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 -0.000035451 0.000005039 0.000017231 2 6 -0.006241555 -0.002460071 -0.004687757 3 6 -0.006664458 0.002623067 -0.004979028 4 6 -0.000002467 -0.000039425 0.000033484 5 8 -0.000066025 0.000009816 0.000005280 6 1 0.000019334 0.000019852 -0.000010345 7 1 0.000045958 -0.000037643 -0.000032995 8 8 0.000007295 0.000008055 0.000016979 9 8 -0.000005950 0.000028657 0.000018986 10 6 -0.000041771 0.000008625 0.000049224 11 6 0.006700616 -0.002546429 0.004910413 12 6 -0.000021784 -0.000017329 0.000007612 13 6 -0.000037205 0.000039623 0.000030159 14 6 0.006333804 0.002428165 0.004649892 15 1 0.000000026 0.000012620 0.000009963 16 1 -0.000015055 -0.000080071 -0.000007926 17 1 0.000000580 0.000005899 -0.000001891 18 1 -0.000003619 -0.000005728 -0.000004628 19 1 -0.000005232 -0.000003317 -0.000002226 20 1 0.000007064 -0.000000794 -0.000032305 21 6 -0.000006972 0.000017978 0.000037270 22 1 -0.000001140 -0.000007028 -0.000019503 23 1 0.000034006 -0.000009560 -0.000007890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700616 RMS 0.002036749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001962700 RMS 0.000283096 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 --- -0.02189 0.00737 0.00776 0.00844 0.01482 Eigenvalues --- 0.01501 0.01565 0.01879 0.02218 0.02285 Eigenvalues --- 0.02563 0.02753 0.02878 0.03025 0.03058 Eigenvalues --- 0.03207 0.03282 0.03480 0.03594 0.03657 Eigenvalues --- 0.04084 0.04429 0.04509 0.05010 0.05253 Eigenvalues --- 0.05280 0.05665 0.05700 0.06046 0.06249 Eigenvalues --- 0.06745 0.07076 0.07390 0.07423 0.08988 Eigenvalues --- 0.09163 0.10742 0.11601 0.11803 0.13005 Eigenvalues --- 0.13712 0.14785 0.16586 0.19950 0.21326 Eigenvalues --- 0.23096 0.24052 0.24833 0.25171 0.25968 Eigenvalues --- 0.27154 0.28225 0.28786 0.30916 0.30919 Eigenvalues --- 0.31301 0.33482 0.33726 0.33728 0.35553 Eigenvalues --- 0.41721 0.76679 0.76751 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R10 R20 1 0.32024 0.31888 0.21780 0.21601 0.19962 R4 R25 R26 R14 R11 1 0.19929 0.18839 0.18441 0.17827 0.17775 RFO step: Lambda0=1.252462457D-03 Lambda=-4.05317447D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456827 RMS(Int)= 0.00006956 Iteration 2 RMS(Cart)= 0.00004529 RMS(Int)= 0.00004530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81367 -0.00036 0.00000 -0.00785 -0.00779 2.80588 R2 2.66466 -0.00014 0.00000 -0.00470 -0.00474 2.65992 R3 2.30585 0.00002 0.00000 -0.00020 -0.00019 2.30566 R4 5.37165 0.00091 0.00000 -0.04987 -0.04998 5.32166 R5 4.54421 0.00027 0.00000 -0.01011 -0.01009 4.53412 R6 2.64571 -0.00053 0.00000 0.01179 0.01176 2.65747 R7 2.06365 -0.00037 0.00000 -0.00014 -0.00017 2.06348 R8 4.97844 0.00096 0.00000 -0.02639 -0.02629 4.95215 R9 4.15740 0.00186 0.00000 -0.07873 -0.07880 4.07860 R10 4.88013 0.00110 0.00000 -0.05624 -0.05625 4.82388 R11 5.37546 0.00096 0.00000 -0.04230 -0.04231 5.33315 R12 2.81472 -0.00038 0.00000 -0.00841 -0.00835 2.80637 R13 2.06402 -0.00040 0.00000 -0.00001 -0.00001 2.06401 R14 5.37090 0.00100 0.00000 -0.03764 -0.03765 5.33326 R15 4.14206 0.00197 0.00000 -0.06558 -0.06563 4.07642 R16 4.97176 0.00099 0.00000 -0.02194 -0.02186 4.94991 R17 4.86494 0.00118 0.00000 -0.04490 -0.04492 4.82002 R18 2.66407 -0.00012 0.00000 -0.00455 -0.00459 2.65948 R19 2.30583 0.00003 0.00000 -0.00024 -0.00023 2.30560 R20 5.36029 0.00097 0.00000 -0.04141 -0.04151 5.31878 R21 4.54715 0.00026 0.00000 -0.00839 -0.00838 4.53878 R22 5.18642 0.00018 0.00000 -0.00324 -0.00323 5.18319 R23 5.18424 0.00017 0.00000 -0.00496 -0.00494 5.17930 R24 4.93311 0.00055 0.00000 -0.00076 -0.00068 4.93243 R25 4.56184 0.00114 0.00000 -0.04200 -0.04201 4.51983 R26 4.55484 0.00119 0.00000 -0.03204 -0.03206 4.52278 R27 4.93312 0.00057 0.00000 0.00109 0.00117 4.93430 R28 5.07103 -0.00005 0.00000 0.00096 0.00096 5.07200 R29 5.06737 -0.00003 0.00000 0.00035 0.00034 5.06771 R30 2.81413 -0.00022 0.00000 0.00041 0.00039 2.81452 R31 2.12869 0.00000 0.00000 0.00003 0.00003 2.12872 R32 2.12394 0.00014 0.00000 0.00021 0.00021 2.12415 R33 2.87567 0.00031 0.00000 0.00308 0.00308 2.87875 R34 2.61742 -0.00018 0.00000 0.01582 0.01580 2.63322 R35 2.08319 -0.00039 0.00000 0.00071 0.00069 2.08387 R36 2.65694 0.00034 0.00000 -0.01365 -0.01357 2.64337 R37 2.07792 0.00000 0.00000 0.00020 0.00020 2.07812 R38 2.61675 -0.00018 0.00000 0.01592 0.01595 2.63269 R39 2.07795 0.00000 0.00000 0.00022 0.00022 2.07818 R40 2.08304 -0.00036 0.00000 0.00064 0.00059 2.08364 R41 2.81365 -0.00021 0.00000 0.00060 0.00062 2.81427 R42 2.12875 -0.00001 0.00000 -0.00013 -0.00013 2.12862 R43 2.12411 0.00012 0.00000 -0.00012 -0.00012 2.12399 A1 1.90097 -0.00011 0.00000 0.00141 0.00146 1.90242 A2 2.35454 0.00002 0.00000 -0.00088 -0.00087 2.35367 A3 1.62116 0.00020 0.00000 -0.00754 -0.00756 1.61360 A4 2.02765 0.00009 0.00000 -0.00053 -0.00058 2.02707 A5 2.05848 -0.00004 0.00000 0.00239 0.00237 2.06084 A6 1.83977 -0.00023 0.00000 0.00788 0.00790 1.84767 A7 0.83083 -0.00014 0.00000 0.00508 0.00509 0.83592 A8 1.87065 0.00010 0.00000 -0.00256 -0.00260 1.86804 A9 2.10669 0.00003 0.00000 -0.00472 -0.00500 2.10168 A10 2.27209 -0.00036 0.00000 0.01714 0.01714 2.28923 A11 1.55465 -0.00013 0.00000 0.00760 0.00758 1.56223 A12 1.37365 -0.00009 0.00000 0.00811 0.00813 1.38178 A13 2.21408 0.00004 0.00000 -0.00569 -0.00584 2.20824 A14 1.57132 0.00009 0.00000 -0.00227 -0.00227 1.56905 A15 1.87455 0.00001 0.00000 0.00233 0.00232 1.87688 A16 2.31170 -0.00016 0.00000 0.00737 0.00740 2.31910 A17 1.59146 0.00008 0.00000 -0.00008 -0.00008 1.59137 A18 1.27227 -0.00008 0.00000 0.01064 0.01066 1.28293 A19 2.06323 -0.00032 0.00000 0.01872 0.01877 2.08200 A20 0.85626 -0.00027 0.00000 0.00976 0.00977 0.86603 A21 0.94179 -0.00025 0.00000 0.00838 0.00835 0.95015 A22 0.83119 -0.00025 0.00000 0.00778 0.00781 0.83899 A23 1.86998 0.00011 0.00000 -0.00181 -0.00183 1.86814 A24 2.21299 0.00007 0.00000 -0.00554 -0.00566 2.20733 A25 1.59294 0.00007 0.00000 -0.00122 -0.00122 1.59172 A26 1.87652 0.00000 0.00000 0.00114 0.00114 1.87766 A27 1.57253 0.00008 0.00000 -0.00283 -0.00284 1.56970 A28 2.31520 -0.00019 0.00000 0.00517 0.00519 2.32039 A29 2.10559 0.00002 0.00000 -0.00430 -0.00454 2.10105 A30 1.37411 -0.00010 0.00000 0.00749 0.00751 1.38161 A31 2.27352 -0.00037 0.00000 0.01555 0.01555 2.28907 A32 1.55444 -0.00014 0.00000 0.00685 0.00683 1.56127 A33 2.06691 -0.00034 0.00000 0.01757 0.01761 2.08452 A34 1.27453 -0.00009 0.00000 0.01050 0.01052 1.28505 A35 0.94268 -0.00025 0.00000 0.00769 0.00766 0.95034 A36 0.83266 -0.00026 0.00000 0.00682 0.00683 0.83949 A37 0.85834 -0.00028 0.00000 0.00843 0.00843 0.86677 A38 1.90107 -0.00011 0.00000 0.00116 0.00120 1.90227 A39 2.35393 0.00003 0.00000 -0.00046 -0.00046 2.35347 A40 1.62071 0.00022 0.00000 -0.00662 -0.00664 1.61407 A41 2.02815 0.00008 0.00000 -0.00069 -0.00073 2.02742 A42 2.05876 -0.00003 0.00000 0.00262 0.00261 2.06137 A43 1.84070 -0.00024 0.00000 0.00669 0.00670 1.84740 A44 0.83225 -0.00014 0.00000 0.00422 0.00422 0.83648 A45 1.88201 0.00002 0.00000 0.00172 0.00168 1.88369 A46 1.76492 0.00005 0.00000 0.00045 0.00044 1.76536 A47 1.76484 0.00004 0.00000 0.00028 0.00027 1.76511 A48 0.86171 0.00001 0.00000 0.00241 0.00240 0.86412 A49 2.72189 0.00018 0.00000 -0.00806 -0.00808 2.71382 A50 1.41761 -0.00021 0.00000 0.00356 0.00357 1.42117 A51 1.55030 -0.00008 0.00000 -0.00045 -0.00045 1.54986 A52 1.86982 -0.00021 0.00000 0.00354 0.00357 1.87338 A53 1.92632 0.00007 0.00000 -0.00520 -0.00520 1.92113 A54 1.98409 0.00011 0.00000 -0.00401 -0.00407 1.98002 A55 1.85344 0.00015 0.00000 0.00008 0.00009 1.85354 A56 1.90425 -0.00004 0.00000 0.00517 0.00515 1.90939 A57 1.92053 -0.00006 0.00000 0.00093 0.00093 1.92146 A58 0.87301 -0.00035 0.00000 0.00440 0.00440 0.87741 A59 1.37763 -0.00011 0.00000 0.00767 0.00770 1.38533 A60 2.14096 -0.00043 0.00000 0.01352 0.01353 2.15449 A61 1.48427 -0.00015 0.00000 0.00609 0.00609 1.49036 A62 2.19556 -0.00048 0.00000 0.01236 0.01239 2.20795 A63 1.41089 -0.00007 0.00000 0.00468 0.00470 1.41560 A64 2.09806 0.00006 0.00000 -0.00494 -0.00513 2.09293 A65 2.01987 0.00011 0.00000 -0.00136 -0.00150 2.01837 A66 2.10724 0.00010 0.00000 -0.00388 -0.00402 2.10322 A67 1.57157 -0.00010 0.00000 0.00116 0.00117 1.57274 A68 2.00047 -0.00012 0.00000 0.00636 0.00628 2.00675 A69 1.82511 -0.00016 0.00000 -0.00089 -0.00095 1.82416 A70 1.58195 0.00003 0.00000 0.00489 0.00489 1.58685 A71 2.06403 0.00011 0.00000 -0.00402 -0.00409 2.05994 A72 2.11247 -0.00010 0.00000 -0.00229 -0.00223 2.11024 A73 2.09261 0.00002 0.00000 0.00490 0.00488 2.09749 A74 1.56776 -0.00008 0.00000 0.00394 0.00394 1.57170 A75 2.00181 -0.00013 0.00000 0.00588 0.00579 2.00760 A76 1.82107 -0.00014 0.00000 0.00230 0.00222 1.82329 A77 1.58371 0.00002 0.00000 0.00414 0.00413 1.58785 A78 2.06435 0.00010 0.00000 -0.00430 -0.00435 2.06001 A79 2.09245 0.00003 0.00000 0.00499 0.00494 2.09739 A80 2.11242 -0.00009 0.00000 -0.00227 -0.00222 2.11021 A81 0.87113 -0.00032 0.00000 0.00604 0.00605 0.87718 A82 2.13679 -0.00040 0.00000 0.01747 0.01749 2.15427 A83 1.48559 -0.00015 0.00000 0.00618 0.00618 1.49177 A84 1.37489 -0.00009 0.00000 0.00957 0.00960 1.38450 A85 1.41233 -0.00007 0.00000 0.00415 0.00418 1.41650 A86 2.19082 -0.00044 0.00000 0.01634 0.01638 2.20720 A87 2.10750 0.00008 0.00000 -0.00418 -0.00439 2.10311 A88 2.09945 0.00006 0.00000 -0.00577 -0.00605 2.09340 A89 2.02032 0.00010 0.00000 -0.00236 -0.00255 2.01777 A90 1.86888 0.00009 0.00000 -0.00462 -0.00464 1.86424 A91 0.84850 -0.00001 0.00000 -0.00086 -0.00088 0.84762 A92 1.95929 0.00009 0.00000 -0.00491 -0.00492 1.95437 A93 2.19995 0.00005 0.00000 -0.00335 -0.00337 2.19658 A94 1.54849 -0.00006 0.00000 0.00175 0.00175 1.55024 A95 2.72589 0.00017 0.00000 -0.01012 -0.01013 2.71576 A96 1.41455 -0.00020 0.00000 0.00407 0.00408 1.41863 A97 1.98408 0.00010 0.00000 -0.00425 -0.00431 1.97978 A98 1.90428 -0.00006 0.00000 0.00457 0.00455 1.90883 A99 1.92055 -0.00005 0.00000 0.00148 0.00147 1.92202 A100 1.87009 -0.00019 0.00000 0.00486 0.00489 1.87498 A101 1.92614 0.00005 0.00000 -0.00618 -0.00618 1.91996 A102 1.85331 0.00014 0.00000 0.00006 0.00008 1.85339 A103 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0.00310 -2.60379 D233 -0.59638 -0.00005 0.00000 0.00269 0.00271 -0.59367 D234 1.24822 0.00001 0.00000 -0.00374 -0.00371 1.24452 D235 -2.92970 -0.00013 0.00000 0.00273 0.00271 -2.92699 D236 -0.91919 -0.00004 0.00000 0.00231 0.00232 -0.91687 D237 -0.54337 0.00050 0.00000 -0.02839 -0.02826 -0.57164 D238 1.56188 0.00036 0.00000 -0.02192 -0.02185 1.54004 D239 -2.71078 0.00045 0.00000 -0.02234 -0.02224 -2.73303 D240 2.94855 -0.00025 0.00000 0.00952 0.00955 2.95810 D241 -1.22938 -0.00040 0.00000 0.01599 0.01597 -1.21341 D242 0.78114 -0.00031 0.00000 0.01557 0.01558 0.79671 D243 0.03605 -0.00008 0.00000 0.00213 0.00215 0.03820 D244 0.60265 -0.00011 0.00000 0.00066 0.00067 0.60332 D245 -0.34443 -0.00015 0.00000 0.00451 0.00453 -0.33990 D246 -1.45316 0.00006 0.00000 -0.00103 -0.00102 -1.45418 D247 -0.88656 0.00002 0.00000 -0.00249 -0.00250 -0.88906 D248 -1.83364 -0.00001 0.00000 0.00136 0.00136 -1.83228 D249 0.75036 0.00019 0.00000 -0.00991 -0.00994 0.74042 D250 1.31696 0.00015 0.00000 -0.01138 -0.01141 1.30555 D251 0.36989 0.00012 0.00000 -0.00753 -0.00756 0.36233 D252 2.77141 0.00007 0.00000 -0.00725 -0.00723 2.76418 D253 -2.94517 0.00003 0.00000 -0.00872 -0.00871 -2.95388 D254 2.39093 0.00000 0.00000 -0.00487 -0.00485 2.38608 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.034851 0.001800 NO RMS Displacement 0.004576 0.001200 NO Predicted change in Energy= 6.405188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415365 1.140216 -0.236155 2 6 0 -0.284662 0.703438 -1.093705 3 6 0 -0.286530 -0.702834 -1.093063 4 6 0 -1.418450 -1.136038 -0.234860 5 8 0 -2.067076 0.003118 0.277195 6 1 0 0.089512 1.352447 -1.888143 7 1 0 0.083635 -1.352924 -1.888877 8 8 0 -1.884570 -2.214263 0.094890 9 8 0 -1.878626 2.219845 0.093152 10 6 0 0.959373 -0.762368 1.438578 11 6 0 1.363199 -1.356076 0.133706 12 6 0 2.298008 -0.703191 -0.667265 13 6 0 2.300931 0.695617 -0.667085 14 6 0 1.368377 1.352152 0.133038 15 1 0 1.683120 -1.137103 2.216205 16 1 0 1.200982 -2.442153 0.032933 17 1 0 2.890858 -1.257128 -1.409562 18 1 0 2.896536 1.247182 -1.408990 19 1 0 1.210950 2.438807 0.032282 20 1 0 -0.052628 -1.147108 1.740776 21 6 0 0.961278 0.761001 1.437904 22 1 0 1.683861 1.133996 2.217367 23 1 0 -0.050267 1.149098 1.736995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484808 0.000000 3 C 2.324950 1.406273 0.000000 4 C 2.276257 2.325245 1.485066 0.000000 5 O 1.407568 2.355168 2.355063 1.407336 0.000000 6 H 2.244718 1.091948 2.235562 3.346618 3.340696 7 H 3.345779 2.235300 1.092227 2.244788 3.340102 8 O 3.403275 3.533475 2.499877 1.220071 2.232336 9 O 1.220103 2.499768 3.533260 3.403132 2.232323 10 C 3.473318 3.179413 2.822237 2.931564 3.330792 11 C 3.753491 2.909223 2.157149 2.814575 3.692531 12 C 4.168110 2.971639 2.619377 3.766482 4.521596 13 C 3.767523 2.620564 2.971880 4.168402 4.522246 14 C 2.816104 2.158301 2.909468 3.754044 3.693645 15 H 4.560796 4.267933 3.875482 3.953157 4.373080 16 H 4.444216 3.656664 2.550645 2.939230 4.088915 17 H 5.066330 3.745331 3.240865 4.468190 5.386509 18 H 4.469840 3.242696 3.746235 5.067289 5.387797 19 H 2.942096 2.552686 3.657698 4.445743 4.091213 20 H 3.316198 3.393029 2.877974 2.401819 2.742826 21 C 2.931673 2.822184 3.178935 3.472751 3.330549 22 H 3.952848 3.876036 4.267942 4.559693 4.371805 23 H 2.399352 2.875137 3.390383 3.313908 2.740767 6 7 8 9 10 6 H 0.000000 7 H 2.705378 0.000000 8 O 4.533304 2.924221 0.000000 9 O 2.924290 4.532503 4.434113 0.000000 10 C 4.036852 3.491079 3.464320 4.331051 0.000000 11 C 3.611960 2.393353 3.359464 4.826830 1.489381 12 C 3.254788 2.611118 4.512003 5.154283 2.496000 13 C 2.610131 3.256639 5.154263 4.513306 2.891248 14 C 2.391792 3.613328 4.827260 3.361176 2.518514 15 H 5.057976 4.410967 4.288200 5.335024 1.126472 16 H 4.396009 2.475528 3.094577 5.587651 2.203609 17 H 3.858298 2.849460 5.097470 6.090604 3.476683 18 H 2.849571 3.860474 6.091160 5.099477 3.987422 19 H 2.475043 4.397604 5.589028 3.097923 3.505493 20 H 4.408746 3.638037 2.683985 4.169570 1.124052 21 C 3.488893 4.038120 4.330674 3.464338 1.523371 22 H 4.409636 5.060310 5.333802 4.287501 2.174302 23 H 3.633526 4.407379 4.168138 2.681718 2.182230 11 12 13 14 15 11 C 0.000000 12 C 1.393441 0.000000 13 C 2.393752 1.398811 0.000000 14 C 2.708233 2.393561 1.393160 0.000000 15 H 2.118277 2.980061 3.471875 3.261141 0.000000 16 H 1.102739 2.172034 3.397869 3.799315 2.588878 17 H 2.173754 1.099692 2.170828 3.392035 3.823509 18 H 3.392342 2.170795 1.099723 2.173508 4.505467 19 H 3.799290 3.397530 2.171609 1.102612 4.216586 20 H 2.151954 3.394291 3.838316 3.293991 1.799708 21 C 2.518827 2.891788 2.495982 1.489249 2.174766 22 H 3.262656 3.474699 2.982117 2.119328 2.271099 23 H 3.293072 3.837425 3.393137 2.150920 2.908778 16 17 18 19 20 16 H 0.000000 17 H 2.518086 0.000000 18 H 4.308740 2.504316 0.000000 19 H 4.880971 4.308241 2.517624 0.000000 20 H 2.483024 4.312869 4.934695 4.168258 0.000000 21 C 3.505938 3.988005 3.476550 2.202985 2.181884 22 H 4.218265 4.508761 3.825423 2.588585 2.906194 23 H 4.167318 4.933656 4.311669 2.481947 2.296211 21 22 23 21 C 0.000000 22 H 1.126416 0.000000 23 H 1.123965 1.799496 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 -1.417145 1.138176 -0.239627 2 6 0 -0.283571 0.703286 -1.094341 3 6 0 -0.283410 -0.702987 -1.094119 4 6 0 -1.416947 -1.138081 -0.239012 5 8 0 -2.068556 -0.000015 0.271679 6 1 0 0.091744 1.353072 -1.887605 7 1 0 0.089775 -1.352304 -1.889154 8 8 0 -1.882372 -2.217076 0.089197 9 8 0 -1.882825 2.217037 0.088784 10 6 0 0.955944 -0.761480 1.440758 11 6 0 1.364043 -1.354215 0.136773 12 6 0 2.300001 -0.699742 -0.661554 13 6 0 2.300905 0.699069 -0.660954 14 6 0 1.365312 1.354018 0.136918 15 1 0 1.678192 -1.135403 2.220167 16 1 0 1.203658 -2.440495 0.035255 17 1 0 2.895593 -1.252600 -1.402460 18 1 0 2.897653 1.251715 -1.401133 19 1 0 1.206581 2.440475 0.036071 20 1 0 -0.056288 -1.147771 1.740191 21 6 0 0.955651 0.761890 1.440539 22 1 0 1.675651 1.135694 2.222002 23 1 0 -0.057233 1.148438 1.737094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223507 0.8868865 0.6789650 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 471.2474280044 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) = -0.501650387233E-01 A.U. after 14 cycles Convg = 0.4961D-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 -0.001636205 0.001889811 -0.000188211 2 6 0.002395137 0.004435108 -0.001515172 3 6 0.002298738 -0.004582005 -0.001712109 4 6 -0.001526419 -0.001802343 -0.000366763 5 8 -0.002852520 0.000077845 0.002305133 6 1 -0.001025123 -0.000232646 -0.001779670 7 1 -0.000977496 0.000291913 -0.001579829 8 8 -0.000474651 -0.001421687 0.000683721 9 8 -0.000465398 0.001365523 0.000635528 10 6 0.000447198 0.000866275 0.000731842 11 6 0.000142013 -0.001320936 0.001235425 12 6 0.000952039 0.003017830 -0.001090840 13 6 0.001045484 -0.003166545 -0.001308608 14 6 0.000224122 0.001483189 0.001506456 15 1 -0.000061226 0.000571965 -0.000125291 16 1 0.000234354 0.000007810 -0.000064638 17 1 0.000404884 -0.000191267 0.000708198 18 1 0.000390716 0.000178784 0.000697899 19 1 0.000173418 0.000084706 -0.000136161 20 1 -0.000006218 0.000266948 0.000351494 21 6 0.000406669 -0.001018405 0.000737241 22 1 -0.000010147 -0.000497155 -0.000199812 23 1 -0.000079370 -0.000304716 0.000474167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582005 RMS 0.001388851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003043683 RMS 0.000391515 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 --- -0.02520 0.00731 0.00787 0.00860 0.01468 Eigenvalues --- 0.01492 0.01565 0.01881 0.02200 0.02275 Eigenvalues --- 0.02541 0.02726 0.02861 0.03036 0.03069 Eigenvalues --- 0.03163 0.03273 0.03487 0.03606 0.03669 Eigenvalues --- 0.04080 0.04398 0.04520 0.04986 0.05219 Eigenvalues --- 0.05253 0.05656 0.05679 0.05999 0.06215 Eigenvalues --- 0.06779 0.07064 0.07396 0.07455 0.08998 Eigenvalues --- 0.09127 0.10737 0.11602 0.11821 0.13065 Eigenvalues --- 0.13738 0.14766 0.16626 0.19898 0.21386 Eigenvalues --- 0.23018 0.23986 0.24694 0.25128 0.25872 Eigenvalues --- 0.26996 0.28217 0.28570 0.30916 0.30919 Eigenvalues --- 0.31295 0.33446 0.33726 0.33728 0.35524 Eigenvalues --- 0.41714 0.76645 0.76733 Eigenvectors required to have negative eigenvalues: R9 R15 R10 R17 R4 1 0.31794 0.31347 0.21540 0.21148 0.17522 R20 R11 R14 R25 R26 1 0.17206 0.16325 0.16131 0.15345 0.14768 RFO step: Lambda0=1.179094220D-05 Lambda=-3.05179527D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238655 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80588 0.00227 0.00000 0.01042 0.01043 2.81631 R2 2.65992 0.00248 0.00000 0.00638 0.00637 2.66629 R3 2.30566 0.00100 0.00000 0.00148 0.00149 2.30715 R4 5.32166 0.00096 0.00000 0.01117 0.01117 5.33283 R5 4.53412 0.00001 0.00000 0.00873 0.00874 4.54285 R6 2.65747 0.00304 0.00000 0.00751 0.00752 2.66499 R7 2.06348 0.00034 0.00000 0.00158 0.00158 2.06506 R8 4.95215 0.00029 0.00000 0.00735 0.00735 4.95950 R9 4.07860 -0.00017 0.00000 0.00716 0.00717 4.08576 R10 4.82388 -0.00008 0.00000 0.00372 0.00372 4.82760 R11 5.33315 0.00048 0.00000 0.00930 0.00930 5.34246 R12 2.80637 0.00218 0.00000 0.00946 0.00946 2.81583 R13 2.06401 0.00023 0.00000 0.00109 0.00109 2.06510 R14 5.33326 0.00048 0.00000 0.01254 0.01254 5.34580 R15 4.07642 -0.00018 0.00000 0.01567 0.01567 4.09210 R16 4.94991 0.00028 0.00000 0.01060 0.01060 4.96051 R17 4.82002 -0.00011 0.00000 0.01160 0.01160 4.83162 R18 2.65948 0.00256 0.00000 0.00677 0.00677 2.66625 R19 2.30560 0.00105 0.00000 0.00150 0.00150 2.30710 R20 5.31878 0.00093 0.00000 0.01672 0.01671 5.33549 R21 4.53878 0.00001 0.00000 0.01013 0.01013 4.54891 R22 5.18319 0.00053 0.00000 0.00787 0.00786 5.19105 R23 5.17930 0.00050 0.00000 0.00609 0.00609 5.18539 R24 4.93243 0.00075 0.00000 0.01659 0.01660 4.94903 R25 4.51983 0.00060 0.00000 0.01644 0.01645 4.53628 R26 4.52278 0.00055 0.00000 0.02107 0.02108 4.54386 R27 4.93430 0.00070 0.00000 0.01718 0.01718 4.95148 R28 5.07200 0.00064 0.00000 0.00367 0.00366 5.07566 R29 5.06771 0.00063 0.00000 0.00439 0.00439 5.07210 R30 2.81452 0.00040 0.00000 0.00146 0.00146 2.81598 R31 2.12872 -0.00032 0.00000 -0.00084 -0.00084 2.12788 R32 2.12415 0.00077 0.00000 0.00114 0.00113 2.12529 R33 2.87875 -0.00052 0.00000 -0.00296 -0.00296 2.87579 R34 2.63322 0.00116 0.00000 -0.00014 -0.00014 2.63308 R35 2.08387 0.00008 0.00000 -0.00005 -0.00005 2.08382 R36 2.64337 -0.00096 0.00000 -0.00180 -0.00180 2.64156 R37 2.07812 -0.00016 0.00000 -0.00044 -0.00044 2.07768 R38 2.63269 0.00130 0.00000 0.00055 0.00054 2.63323 R39 2.07818 -0.00017 0.00000 -0.00050 -0.00050 2.07768 R40 2.08364 0.00013 0.00000 0.00013 0.00013 2.08377 R41 2.81427 0.00040 0.00000 0.00152 0.00151 2.81579 R42 2.12862 -0.00031 0.00000 -0.00095 -0.00095 2.12766 R43 2.12399 0.00083 0.00000 0.00119 0.00119 2.12518 A1 1.90242 0.00002 0.00000 0.00010 0.00010 1.90253 A2 2.35367 0.00000 0.00000 0.00033 0.00032 2.35399 A3 1.61360 -0.00011 0.00000 -0.00101 -0.00101 1.61258 A4 2.02707 -0.00002 0.00000 -0.00039 -0.00040 2.02667 A5 2.06084 -0.00025 0.00000 -0.00185 -0.00185 2.05900 A6 1.84767 0.00016 0.00000 -0.00149 -0.00149 1.84618 A7 0.83592 0.00009 0.00000 -0.00080 -0.00080 0.83512 A8 1.86804 -0.00003 0.00000 -0.00050 -0.00050 1.86754 A9 2.10168 0.00016 0.00000 0.00083 0.00083 2.10251 A10 2.28923 0.00007 0.00000 -0.00184 -0.00184 2.28739 A11 1.56223 -0.00007 0.00000 0.00046 0.00046 1.56269 A12 1.38178 -0.00017 0.00000 -0.00055 -0.00055 1.38124 A13 2.20824 -0.00008 0.00000 -0.00205 -0.00206 2.20619 A14 1.56905 -0.00041 0.00000 -0.00078 -0.00078 1.56827 A15 1.87688 -0.00027 0.00000 -0.00103 -0.00103 1.87585 A16 2.31910 -0.00023 0.00000 -0.00125 -0.00125 2.31785 A17 1.59137 -0.00033 0.00000 -0.00063 -0.00063 1.59074 A18 1.28293 0.00025 0.00000 0.00441 0.00442 1.28735 A19 2.08200 0.00036 0.00000 0.00428 0.00428 2.08628 A20 0.86603 0.00026 0.00000 -0.00114 -0.00114 0.86489 A21 0.95015 0.00017 0.00000 -0.00172 -0.00172 0.94843 A22 0.83899 0.00012 0.00000 -0.00035 -0.00035 0.83865 A23 1.86814 -0.00005 0.00000 -0.00029 -0.00029 1.86785 A24 2.20733 -0.00008 0.00000 -0.00110 -0.00110 2.20623 A25 1.59172 -0.00034 0.00000 -0.00142 -0.00142 1.59030 A26 1.87766 -0.00029 0.00000 -0.00188 -0.00188 1.87578 A27 1.56970 -0.00040 0.00000 -0.00109 -0.00109 1.56860 A28 2.32039 -0.00026 0.00000 -0.00293 -0.00293 2.31746 A29 2.10105 0.00018 0.00000 0.00108 0.00109 2.10214 A30 1.38161 -0.00017 0.00000 -0.00087 -0.00087 1.38074 A31 2.28907 0.00006 0.00000 -0.00286 -0.00286 2.28621 A32 1.56127 -0.00005 0.00000 0.00026 0.00026 1.56153 A33 2.08452 0.00036 0.00000 0.00265 0.00264 2.08716 A34 1.28505 0.00027 0.00000 0.00355 0.00355 1.28861 A35 0.95034 0.00016 0.00000 -0.00230 -0.00230 0.94804 A36 0.83949 0.00010 0.00000 -0.00119 -0.00119 0.83831 A37 0.86677 0.00022 0.00000 -0.00225 -0.00225 0.86453 A38 1.90227 0.00004 0.00000 0.00030 0.00030 1.90257 A39 2.35347 -0.00001 0.00000 0.00043 0.00043 2.35389 A40 1.61407 -0.00011 0.00000 -0.00045 -0.00045 1.61362 A41 2.02742 -0.00003 0.00000 -0.00069 -0.00070 2.02672 A42 2.06137 -0.00025 0.00000 -0.00165 -0.00165 2.05972 A43 1.84740 0.00016 0.00000 -0.00265 -0.00265 1.84475 A44 0.83648 0.00009 0.00000 -0.00148 -0.00148 0.83500 A45 1.88369 0.00003 0.00000 0.00037 0.00037 1.88406 A46 1.76536 -0.00016 0.00000 -0.00078 -0.00078 1.76458 A47 1.76511 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0.00146 0.00146 -0.59222 D234 1.24452 0.00004 0.00000 0.00079 0.00078 1.24530 D235 -2.92699 -0.00016 0.00000 -0.00342 -0.00341 -2.93041 D236 -0.91687 -0.00023 0.00000 0.00020 0.00020 -0.91667 D237 -0.57164 0.00026 0.00000 0.00077 0.00077 -0.57087 D238 1.54004 0.00006 0.00000 -0.00343 -0.00343 1.53661 D239 -2.73303 -0.00001 0.00000 0.00018 0.00018 -2.73285 D240 2.95810 0.00030 0.00000 0.00090 0.00090 2.95900 D241 -1.21341 0.00010 0.00000 -0.00330 -0.00330 -1.21671 D242 0.79671 0.00003 0.00000 0.00031 0.00031 0.79702 D243 0.03820 0.00003 0.00000 -0.00085 -0.00085 0.03734 D244 0.60332 0.00059 0.00000 -0.00002 -0.00003 0.60330 D245 -0.33990 -0.00014 0.00000 -0.00147 -0.00147 -0.34136 D246 -1.45418 -0.00036 0.00000 -0.00336 -0.00336 -1.45755 D247 -0.88906 0.00019 0.00000 -0.00253 -0.00253 -0.89159 D248 -1.83228 -0.00054 0.00000 -0.00398 -0.00397 -1.83625 D249 0.74042 -0.00006 0.00000 -0.00163 -0.00164 0.73879 D250 1.30555 0.00050 0.00000 -0.00080 -0.00081 1.30474 D251 0.36233 -0.00023 0.00000 -0.00225 -0.00225 0.36008 D252 2.76418 -0.00004 0.00000 0.00045 0.00045 2.76463 D253 -2.95388 0.00052 0.00000 0.00128 0.00128 -2.95260 D254 2.38608 -0.00021 0.00000 -0.00016 -0.00016 2.38592 Item Value Threshold Converged? Maximum Force 0.003044 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.014235 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-1.473963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420489 1.143761 -0.236303 2 6 0 -0.286249 0.706077 -1.098280 3 6 0 -0.288761 -0.704174 -1.098488 4 6 0 -1.423536 -1.138430 -0.235916 5 8 0 -2.072779 0.003607 0.278793 6 1 0 0.085829 1.354091 -1.895658 7 1 0 0.080213 -1.353326 -1.896410 8 8 0 -1.886979 -2.217041 0.099240 9 8 0 -1.881273 2.223702 0.098325 10 6 0 0.960405 -0.761933 1.438987 11 6 0 1.366836 -1.357539 0.134906 12 6 0 2.300376 -0.703096 -0.666138 13 6 0 2.302429 0.694758 -0.666564 14 6 0 1.369501 1.352321 0.132779 15 1 0 1.685178 -1.132053 2.217222 16 1 0 1.205438 -2.443554 0.032469 17 1 0 2.896473 -1.259081 -1.403948 18 1 0 2.900841 1.248522 -1.404168 19 1 0 1.213235 2.439086 0.030655 20 1 0 -0.052234 -1.145735 1.742467 21 6 0 0.961901 0.759871 1.437813 22 1 0 1.686303 1.129138 2.216632 23 1 0 -0.050214 1.146759 1.738901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490327 0.000000 3 C 2.332174 1.410254 0.000000 4 C 2.282193 2.332230 1.490074 0.000000 5 O 1.410941 2.362516 2.362324 1.410918 0.000000 6 H 2.250932 1.092784 2.238807 3.353444 3.348377 7 H 3.353134 2.238849 1.092804 2.250485 3.347858 8 O 3.409573 3.541328 2.505517 1.220865 2.235629 9 O 1.220890 2.505824 3.541316 3.409571 2.235635 10 C 3.479500 3.185423 2.828874 2.937724 3.336511 11 C 3.763439 2.917524 2.165444 2.823418 3.701942 12 C 4.176180 2.977103 2.624988 3.773874 4.529549 13 C 3.774500 2.624454 2.976212 4.174787 4.529220 14 C 2.822014 2.162093 2.914623 3.760430 3.699952 15 H 4.565554 4.272914 3.882454 3.960054 4.378295 16 H 4.453826 3.663864 2.556783 2.947352 4.098290 17 H 5.076732 3.752999 3.247606 4.476755 5.396246 18 H 4.477586 3.247361 3.752336 5.075686 5.396209 19 H 2.947140 2.554655 3.662109 4.452217 4.097684 20 H 3.321061 3.399091 2.884779 2.407181 2.746986 21 C 2.936974 2.827108 3.184401 3.477818 3.335348 22 H 3.958441 3.880539 4.272228 4.563765 4.376384 23 H 2.403975 2.880887 3.396121 3.317831 2.743990 6 7 8 9 10 6 H 0.000000 7 H 2.707423 0.000000 8 O 4.541428 2.932314 0.000000 9 O 2.932863 4.541093 4.440747 0.000000 10 C 4.045033 3.499908 3.466966 4.334343 0.000000 11 C 3.621755 2.404509 3.365609 4.834960 1.490154 12 C 3.263121 2.620208 4.517939 5.161080 2.496104 13 C 2.618913 3.262731 5.159086 4.519523 2.890730 14 C 2.400495 3.619448 4.831784 3.365714 2.518652 15 H 5.065038 4.421181 4.292243 5.335765 1.126026 16 H 4.403784 2.485016 3.101420 5.596017 2.205943 17 H 3.869130 2.860546 5.104770 6.100284 3.475313 18 H 2.859545 3.868832 6.098654 5.106572 3.986320 19 H 2.481721 4.402239 5.594242 3.102732 3.506257 20 H 4.416350 3.647200 2.685922 4.171534 1.124653 21 C 3.497517 4.044752 4.332424 3.467084 1.521805 22 H 4.418489 5.065498 5.333723 4.291025 2.169749 23 H 3.643009 4.413946 4.168614 2.684041 2.180459 11 12 13 14 15 11 C 0.000000 12 C 1.393365 0.000000 13 C 2.393661 1.397856 0.000000 14 C 2.709862 2.393645 1.393446 0.000000 15 H 2.118543 2.979302 3.469072 3.258323 0.000000 16 H 1.102711 2.171667 3.397211 3.800743 2.592939 17 H 2.171994 1.099461 2.171201 3.393022 3.820504 18 H 3.393151 2.171189 1.099459 2.172092 4.501049 19 H 3.801160 3.397161 2.171437 1.102681 4.213886 20 H 2.154733 3.395893 3.838657 3.294346 1.801161 21 C 2.518921 2.891089 2.495928 1.490049 2.170250 22 H 3.258712 3.470523 2.980120 2.119579 2.261192 23 H 3.294288 3.838157 3.394922 2.153480 2.904024 16 17 18 19 20 16 H 0.000000 17 H 2.515129 0.000000 18 H 4.309263 2.507607 0.000000 19 H 4.882647 4.309039 2.514791 0.000000 20 H 2.488005 4.313659 4.935022 4.169251 0.000000 21 C 3.506599 3.986771 3.474928 2.205226 2.180051 22 H 4.214965 4.502966 3.820935 2.591959 2.902136 23 H 4.168803 4.934423 4.312536 2.486869 2.292498 21 22 23 21 C 0.000000 22 H 1.125911 0.000000 23 H 1.124594 1.801118 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 -1.422620 1.139888 -0.240390 2 6 0 -0.284719 0.705640 -1.099275 3 6 0 -0.283447 -0.704613 -1.100121 4 6 0 -1.419543 -1.142303 -0.241032 5 8 0 -2.073336 -0.002246 0.272305 6 1 0 0.087924 1.355012 -1.895283 7 1 0 0.089577 -1.352410 -1.897261 8 8 0 -1.881058 -2.222306 0.092298 9 8 0 -1.887268 2.218437 0.093385 10 6 0 0.958521 -0.760174 1.440934 11 6 0 1.370321 -1.354095 0.137770 12 6 0 2.304417 -0.696786 -0.660276 13 6 0 2.302719 0.701069 -0.660071 14 6 0 1.365720 1.355763 0.136862 15 1 0 1.682029 -1.128703 2.221099 16 1 0 1.212136 -2.440493 0.034380 17 1 0 2.904136 -1.250835 -1.396606 18 1 0 2.901775 1.256772 -1.395691 19 1 0 1.206834 2.442151 0.034772 20 1 0 -0.053959 -1.146830 1.741310 21 6 0 0.955936 0.761628 1.440445 22 1 0 1.677088 1.132483 2.221523 23 1 0 -0.058080 1.145663 1.738774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192739 0.8839846 0.6769402 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 470.7876915914 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) = -0.503095915981E-01 A.U. after 13 cycles Convg = 0.8930D-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 0.000003141 -0.001295910 -0.000593730 2 6 -0.001474533 0.000050677 0.000993726 3 6 -0.001437826 -0.000113418 0.000965369 4 6 0.000004667 0.001308352 -0.000654129 5 8 0.001124100 0.000054239 -0.001116418 6 1 -0.001146867 -0.000597399 -0.000763277 7 1 -0.001007560 0.000619179 -0.000631640 8 8 0.000459001 0.001066495 -0.000276833 9 8 0.000502302 -0.001147637 -0.000335552 10 6 0.000102679 -0.000320593 -0.000079640 11 6 -0.000245756 -0.000713296 0.001271187 12 6 0.000515755 0.001420917 -0.000589576 13 6 0.000537892 -0.001497658 -0.000704854 14 6 0.000156894 0.000928282 0.001493424 15 1 -0.000002320 -0.000003156 0.000048711 16 1 0.000134726 0.000163845 0.000096649 17 1 0.000437985 -0.000071263 0.000344122 18 1 0.000419311 0.000071259 0.000329683 19 1 0.000082737 -0.000097742 0.000028806 20 1 0.000418531 0.000102070 0.000038150 21 6 -0.000009506 0.000152440 -0.000064086 22 1 0.000054205 0.000087333 -0.000000863 23 1 0.000370442 -0.000167018 0.000200770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497658 RMS 0.000683262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001305724 RMS 0.000208073 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 --- -0.02576 -0.00671 0.00771 0.00799 0.01093 Eigenvalues --- 0.01493 0.01565 0.01860 0.01957 0.02203 Eigenvalues --- 0.02276 0.02544 0.02861 0.02935 0.03041 Eigenvalues --- 0.03124 0.03269 0.03450 0.03601 0.03666 Eigenvalues --- 0.04075 0.04400 0.04443 0.04980 0.05118 Eigenvalues --- 0.05224 0.05658 0.05691 0.06007 0.06214 Eigenvalues --- 0.06788 0.07066 0.07391 0.07431 0.08996 Eigenvalues --- 0.09133 0.10717 0.11613 0.11823 0.13073 Eigenvalues --- 0.13758 0.14773 0.16745 0.19944 0.21373 Eigenvalues --- 0.23077 0.24071 0.24717 0.25529 0.25941 Eigenvalues --- 0.27004 0.28578 0.29229 0.30917 0.30920 Eigenvalues --- 0.31826 0.33472 0.33727 0.33730 0.35889 Eigenvalues --- 0.42328 0.76701 0.76954 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R10 R26 1 0.33952 0.31199 0.23186 0.20594 0.19523 R20 R25 R14 R4 R11 1 0.19289 0.18265 0.18164 0.17479 0.17152 RFO step: Lambda0=1.143919278D-05 Lambda=-6.96354253D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.01283152 RMS(Int)= 0.00032319 Iteration 2 RMS(Cart)= 0.00019304 RMS(Int)= 0.00018820 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81631 -0.00131 0.00000 -0.01810 -0.01790 2.79841 R2 2.66629 -0.00125 0.00000 -0.02166 -0.02190 2.64439 R3 2.30715 -0.00096 0.00000 -0.00655 -0.00643 2.30071 R4 5.33283 -0.00032 0.00000 -0.01555 -0.01583 5.31700 R5 4.54285 0.00031 0.00000 0.05177 0.05174 4.59459 R6 2.66499 -0.00104 0.00000 -0.00481 -0.00497 2.66002 R7 2.06506 -0.00027 0.00000 0.00016 0.00057 2.06563 R8 4.95950 0.00048 0.00000 0.03084 0.03059 4.99009 R9 4.08576 0.00039 0.00000 -0.02914 -0.02929 4.05648 R10 4.82760 0.00021 0.00000 -0.03400 -0.03418 4.79341 R11 5.34246 0.00009 0.00000 0.01172 0.01177 5.35423 R12 2.81583 -0.00130 0.00000 -0.02349 -0.02351 2.79232 R13 2.06510 -0.00030 0.00000 -0.00163 -0.00151 2.06359 R14 5.34580 0.00006 0.00000 0.04004 0.04020 5.38600 R15 4.09210 0.00033 0.00000 0.04518 0.04518 4.13728 R16 4.96051 0.00046 0.00000 0.05950 0.05931 5.01982 R17 4.83162 0.00016 0.00000 0.03602 0.03593 4.86755 R18 2.66625 -0.00124 0.00000 -0.01920 -0.01930 2.64695 R19 2.30710 -0.00088 0.00000 -0.00629 -0.00621 2.30089 R20 5.33549 -0.00036 0.00000 0.03409 0.03406 5.36954 R21 4.54891 0.00028 0.00000 0.06382 0.06378 4.61269 R22 5.19105 -0.00008 0.00000 0.04507 0.04508 5.23613 R23 5.18539 -0.00008 0.00000 0.02860 0.02881 5.21420 R24 4.94903 0.00044 0.00000 0.12094 0.12144 5.07047 R25 4.53628 0.00040 0.00000 0.06872 0.06860 4.60488 R26 4.54386 0.00033 0.00000 0.10932 0.10931 4.65317 R27 4.95148 0.00040 0.00000 0.12363 0.12384 5.07531 R28 5.07566 -0.00023 0.00000 0.00484 0.00482 5.08048 R29 5.07210 -0.00025 0.00000 0.01149 0.01150 5.08360 R30 2.81598 -0.00027 0.00000 -0.00249 -0.00271 2.81327 R31 2.12788 0.00003 0.00000 0.00038 0.00038 2.12826 R32 2.12529 -0.00047 0.00000 -0.00678 -0.00677 2.11851 R33 2.87579 -0.00013 0.00000 0.00286 0.00285 2.87864 R34 2.63308 0.00043 0.00000 0.00862 0.00844 2.64152 R35 2.08382 -0.00020 0.00000 -0.00072 -0.00074 2.08309 R36 2.64156 -0.00093 0.00000 -0.01892 -0.01869 2.62288 R37 2.07768 0.00004 0.00000 0.00057 0.00057 2.07826 R38 2.63323 0.00043 0.00000 0.01190 0.01192 2.64515 R39 2.07768 0.00004 0.00000 0.00025 0.00025 2.07793 R40 2.08377 -0.00016 0.00000 -0.00012 0.00004 2.08380 R41 2.81579 -0.00021 0.00000 -0.00037 -0.00024 2.81554 R42 2.12766 0.00006 0.00000 -0.00008 -0.00008 2.12759 R43 2.12518 -0.00044 0.00000 -0.00726 -0.00726 2.11792 A1 1.90253 0.00006 0.00000 0.00552 0.00559 1.90811 A2 2.35399 -0.00008 0.00000 0.00198 0.00163 2.35561 A3 1.61258 0.00005 0.00000 -0.00707 -0.00707 1.60552 A4 2.02667 0.00002 0.00000 -0.00744 -0.00756 2.01911 A5 2.05900 0.00010 0.00000 -0.00070 -0.00071 2.05829 A6 1.84618 -0.00016 0.00000 -0.00812 -0.00813 1.83805 A7 0.83512 -0.00011 0.00000 -0.00104 -0.00108 0.83404 A8 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0.00005 0.00000 -0.01059 -0.01041 2.83823 D196 2.08889 -0.00001 0.00000 0.00102 0.00128 2.09018 D197 -0.00149 0.00002 0.00000 0.01176 0.01216 0.01067 D198 -2.03176 -0.00013 0.00000 -0.00310 -0.00290 -2.03466 D199 -1.40448 0.00019 0.00000 0.00141 0.00134 -1.40314 D200 -2.16423 0.00013 0.00000 0.01301 0.01303 -2.15120 D201 2.02857 0.00016 0.00000 0.02375 0.02391 2.05248 D202 -0.00169 0.00001 0.00000 0.00889 0.00885 0.00716 D203 1.09834 -0.00001 0.00000 -0.01524 -0.01524 1.08310 D204 -1.86126 -0.00008 0.00000 -0.03859 -0.03829 -1.89955 D205 -0.59489 -0.00001 0.00000 -0.01831 -0.01830 -0.61319 D206 2.72870 -0.00009 0.00000 -0.04166 -0.04135 2.68735 D207 2.94881 -0.00009 0.00000 -0.01261 -0.01275 2.93606 D208 -0.01079 -0.00016 0.00000 -0.03596 -0.03580 -0.04658 D209 0.00021 0.00000 0.00000 0.00392 0.00386 0.00407 D210 -0.34057 0.00005 0.00000 0.00292 0.00326 -0.33731 D211 0.87351 -0.00002 0.00000 -0.01324 -0.01320 0.86030 D212 -2.08637 -0.00011 0.00000 -0.03101 -0.03115 -2.11752 D213 0.34102 -0.00004 0.00000 0.00301 0.00269 0.34370 D214 0.00023 0.00000 0.00000 0.00201 0.00209 0.00232 D215 1.21431 -0.00007 0.00000 -0.01416 -0.01438 1.19994 D216 -1.74557 -0.00015 0.00000 -0.03192 -0.03232 -1.77789 D217 -0.87480 0.00004 0.00000 0.01172 0.01164 -0.86315 D218 -1.21558 0.00008 0.00000 0.01072 0.01105 -1.20454 D219 -0.00150 0.00001 0.00000 -0.00545 -0.00542 -0.00692 D220 -2.96138 -0.00007 0.00000 -0.02322 -0.02337 -2.98475 D221 2.08566 0.00012 0.00000 0.03171 0.03173 2.11739 D222 1.74487 0.00016 0.00000 0.03071 0.03113 1.77601 D223 2.95896 0.00009 0.00000 0.01454 0.01467 2.97362 D224 -0.00092 0.00001 0.00000 -0.00322 -0.00328 -0.00420 D225 -1.09775 0.00002 0.00000 0.00522 0.00519 -1.09257 D226 -2.95109 0.00012 0.00000 -0.00706 -0.00681 -2.95790 D227 0.59725 -0.00003 0.00000 0.03166 0.03138 0.62863 D228 1.86126 0.00010 0.00000 0.02641 0.02614 1.88740 D229 0.00792 0.00020 0.00000 0.01412 0.01414 0.02206 D230 -2.72693 0.00006 0.00000 0.05284 0.05234 -2.67459 D231 1.56976 -0.00024 0.00000 -0.00397 -0.00393 1.56584 D232 -2.60595 -0.00021 0.00000 -0.02173 -0.02199 -2.62794 D233 -0.59222 -0.00011 0.00000 0.00683 0.00706 -0.58515 D234 1.24530 -0.00014 0.00000 -0.00129 -0.00129 1.24401 D235 -2.93041 -0.00011 0.00000 -0.01906 -0.01936 -2.94977 D236 -0.91667 0.00000 0.00000 0.00951 0.00970 -0.90698 D237 -0.57087 0.00004 0.00000 -0.03336 -0.03309 -0.60396 D238 1.53661 0.00007 0.00000 -0.05113 -0.05116 1.48545 D239 -2.73285 0.00017 0.00000 -0.02256 -0.02210 -2.75495 D240 2.95900 -0.00009 0.00000 0.00696 0.00709 2.96609 D241 -1.21671 -0.00006 0.00000 -0.01081 -0.01098 -1.22769 D242 0.79702 0.00004 0.00000 0.01776 0.01808 0.81510 D243 0.03734 -0.00001 0.00000 -0.00435 -0.00429 0.03306 D244 0.60330 -0.00030 0.00000 -0.01524 -0.01525 0.58805 D245 -0.34136 0.00016 0.00000 -0.00216 -0.00206 -0.34342 D246 -1.45755 0.00014 0.00000 -0.01413 -0.01404 -1.47158 D247 -0.89159 -0.00016 0.00000 -0.02502 -0.02500 -0.91659 D248 -1.83625 0.00030 0.00000 -0.01194 -0.01181 -1.84806 D249 0.73879 0.00004 0.00000 -0.02132 -0.02135 0.71743 D250 1.30474 -0.00026 0.00000 -0.03220 -0.03232 1.27242 D251 0.36008 0.00020 0.00000 -0.01912 -0.01913 0.34095 D252 2.76463 0.00003 0.00000 -0.00718 -0.00679 2.75785 D253 -2.95260 -0.00027 0.00000 -0.01807 -0.01775 -2.97035 D254 2.38592 0.00019 0.00000 -0.00499 -0.00456 2.38137 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.093694 0.001800 NO RMS Displacement 0.012865 0.001200 NO Predicted change in Energy=-1.386769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429204 1.138147 -0.246472 2 6 0 -0.295060 0.710533 -1.097235 3 6 0 -0.303414 -0.697044 -1.104649 4 6 0 -1.433343 -1.123523 -0.253312 5 8 0 -2.077120 0.007778 0.264076 6 1 0 0.036248 1.341802 -1.925832 7 1 0 0.035611 -1.329464 -1.927800 8 8 0 -1.886895 -2.195386 0.104318 9 8 0 -1.881085 2.211191 0.109410 10 6 0 0.967932 -0.765699 1.445310 11 6 0 1.370681 -1.359672 0.140980 12 6 0 2.314211 -0.700945 -0.652595 13 6 0 2.308754 0.687000 -0.658403 14 6 0 1.352247 1.343202 0.125050 15 1 0 1.708070 -1.118014 2.217617 16 1 0 1.212555 -2.444699 0.027727 17 1 0 2.931760 -1.272161 -1.360994 18 1 0 2.924405 1.257775 -1.368538 19 1 0 1.202083 2.430027 0.014550 20 1 0 -0.042402 -1.142107 1.752452 21 6 0 0.966084 0.757602 1.439514 22 1 0 1.713436 1.116883 2.201070 23 1 0 -0.043108 1.132508 1.751072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480856 0.000000 3 C 2.317714 1.407621 0.000000 4 C 2.261684 2.317683 1.477633 0.000000 5 O 1.399353 2.350058 2.348662 1.400707 0.000000 6 H 2.238141 1.093086 2.224097 3.321874 3.322897 7 H 3.325906 2.227278 1.092002 2.236995 3.325081 8 O 3.383043 3.524491 2.492798 1.217580 2.217124 9 O 1.217486 2.494683 3.524318 3.384133 2.217517 10 C 3.497573 3.199835 2.850146 2.963018 3.356475 11 C 3.772079 2.931488 2.189353 2.841440 3.711119 12 C 4.190507 2.999711 2.656375 3.792381 4.541625 13 C 3.787553 2.640639 2.989672 4.176767 4.533013 14 C 2.813636 2.146596 2.901031 3.739974 3.682831 15 H 4.583065 4.283031 3.906499 3.996748 4.405836 16 H 4.459917 3.673409 2.575798 2.970735 4.110044 17 H 5.105855 3.796447 3.295880 4.505905 5.419223 18 H 4.497472 3.276894 3.782826 5.089624 5.407696 19 H 2.942917 2.536566 3.646602 4.432261 4.084450 20 H 3.334437 3.408346 2.903314 2.440932 2.770843 21 C 2.953772 2.833337 3.193805 3.487340 3.347384 22 H 3.983353 3.883039 4.276190 4.576639 4.398906 23 H 2.431352 2.890397 3.401494 3.322646 2.759235 6 7 8 9 10 6 H 0.000000 7 H 2.671267 0.000000 8 O 4.509067 2.928370 0.000000 9 O 2.928175 4.512226 4.406584 0.000000 10 C 4.083405 3.544704 3.462991 4.331674 0.000000 11 C 3.653818 2.462352 3.363267 4.829704 1.488720 12 C 3.314070 2.685740 4.522782 5.163496 2.493565 13 C 2.683175 3.293125 5.147171 4.524097 2.886823 14 C 2.436796 3.618131 4.797299 3.347848 2.517588 15 H 5.100377 4.475076 4.307033 5.330119 1.126227 16 H 4.420145 2.540282 3.110404 5.590581 2.210978 17 H 3.941553 2.951649 5.120441 6.120401 3.462437 18 H 2.942633 3.918126 6.102642 5.117232 3.979947 19 H 2.511670 4.389436 5.562760 3.092380 3.509211 20 H 4.439117 3.685843 2.688475 4.162325 1.121069 21 C 3.539977 4.069450 4.317682 3.462437 1.523313 22 H 4.460366 5.084021 5.322582 4.300364 2.161264 23 H 3.683710 4.427369 4.145628 2.690125 2.172298 11 12 13 14 15 11 C 0.000000 12 C 1.397831 0.000000 13 C 2.389113 1.387968 0.000000 14 C 2.702984 2.389277 1.399753 0.000000 15 H 2.117699 2.963017 3.448244 3.250081 0.000000 16 H 1.102322 2.171903 3.388210 3.791726 2.607920 17 H 2.168076 1.099765 2.172575 3.397545 3.785186 18 H 3.397607 2.172900 1.099591 2.170204 4.470386 19 H 3.795554 3.388937 2.171574 1.102700 4.206913 20 H 2.154293 3.395953 3.832204 3.281805 1.811384 21 C 2.516493 2.884740 2.491788 1.489921 2.161926 22 H 3.239564 3.436398 2.952252 2.119324 2.234964 23 H 3.286663 3.833551 3.396367 2.152987 2.889487 16 17 18 19 20 16 H 0.000000 17 H 2.501811 0.000000 18 H 4.311415 2.529958 0.000000 19 H 4.874755 4.311624 2.500700 0.000000 20 H 2.499267 4.307679 4.929701 4.162834 0.000000 21 C 3.508365 3.978274 3.459820 2.209802 2.173446 22 H 4.202281 4.458715 3.772055 2.601288 2.896077 23 H 4.164495 4.931250 4.307411 2.499913 2.274615 21 22 23 21 C 0.000000 22 H 1.125871 0.000000 23 H 1.120755 1.813337 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 -1.441968 1.120448 -0.238174 2 6 0 -0.306342 0.708475 -1.094659 3 6 0 -0.297838 -0.699080 -1.105402 4 6 0 -1.418999 -1.141086 -0.250401 5 8 0 -2.074135 -0.018812 0.272357 6 1 0 0.013901 1.345614 -1.923114 7 1 0 0.045306 -1.325455 -1.931462 8 8 0 -1.858159 -2.219153 0.106546 9 8 0 -1.905199 2.187153 0.122144 10 6 0 0.984891 -0.758429 1.439085 11 6 0 1.389280 -1.344470 0.131678 12 6 0 2.321512 -0.672606 -0.664232 13 6 0 2.299380 0.715183 -0.666701 14 6 0 1.338352 1.358018 0.122284 15 1 0 1.732425 -1.103637 2.207467 16 1 0 1.243712 -2.431049 0.016490 17 1 0 2.942904 -1.234706 -1.376552 18 1 0 2.905163 1.294970 -1.378021 19 1 0 1.174698 2.443217 0.015005 20 1 0 -0.019562 -1.147659 1.749519 21 6 0 0.964741 0.764750 1.436936 22 1 0 1.710907 1.131196 2.196238 23 1 0 -0.047565 1.126780 1.753577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294024 0.8798718 0.6779167 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 471.0842873265 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) = -0.494597495148E-01 A.U. after 15 cycles Convg = 0.4060D-08 -V/T = 0.9990 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 0.002121411 0.006424054 0.002735709 2 6 0.008227992 0.007292569 -0.004303572 3 6 0.009230987 -0.007874722 -0.003347993 4 6 0.001896322 -0.006633376 0.003016183 5 8 -0.009378268 0.000055781 0.005325460 6 1 0.001359812 0.000840400 0.000276045 7 1 0.001665569 -0.000773609 0.000372854 8 8 -0.003590998 -0.009836165 0.001203809 9 8 -0.003389902 0.009713402 0.001206580 10 6 0.001418398 0.001405984 -0.001141771 11 6 -0.004050897 0.000143618 -0.003068671 12 6 -0.000184323 -0.005784685 -0.000640888 13 6 -0.000217220 0.005474892 -0.000706201 14 6 -0.002222577 0.000883495 -0.001933120 15 1 -0.001111994 -0.001483654 0.000206327 16 1 -0.000372965 0.000306071 0.000462341 17 1 0.000359542 0.000929636 -0.000489095 18 1 0.000327150 -0.000893862 -0.000514524 19 1 -0.000414515 -0.000142783 0.000498706 20 1 -0.000757988 -0.001712905 0.000764971 21 6 0.001016065 -0.001733641 -0.001373653 22 1 -0.001181900 0.001612649 0.000227152 23 1 -0.000749699 0.001786850 0.001223351 ------------------------------------------------------------------- Cartesian Forces: Max 0.009836165 RMS 0.003570708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010010377 RMS 0.001348164 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02759 0.00514 0.00772 0.00798 0.01121 Eigenvalues --- 0.01493 0.01561 0.01853 0.01972 0.02259 Eigenvalues --- 0.02288 0.02533 0.02846 0.02915 0.03066 Eigenvalues --- 0.03112 0.03247 0.03442 0.03606 0.03679 Eigenvalues --- 0.04068 0.04380 0.04445 0.04915 0.05099 Eigenvalues --- 0.05175 0.05657 0.05677 0.05952 0.06191 Eigenvalues --- 0.06823 0.07042 0.07401 0.07498 0.09052 Eigenvalues --- 0.09095 0.10694 0.11641 0.11861 0.13119 Eigenvalues --- 0.13732 0.14840 0.16757 0.19922 0.21344 Eigenvalues --- 0.23065 0.24139 0.24737 0.25644 0.25914 Eigenvalues --- 0.26840 0.28484 0.29310 0.30918 0.30920 Eigenvalues --- 0.31907 0.33532 0.33727 0.33730 0.36122 Eigenvalues --- 0.42847 0.77105 0.77624 Eigenvectors required to have negative eigenvalues: R9 R15 R10 R17 R4 1 0.31832 0.29707 0.21963 0.20006 0.17498 R20 R11 R14 R25 D7 1 0.16072 0.15758 0.14874 0.13666 0.13084 RFO step: Lambda0=4.712093351D-04 Lambda=-2.23351831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00705467 RMS(Int)= 0.00010513 Iteration 2 RMS(Cart)= 0.00006135 RMS(Int)= 0.00006492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79841 0.00659 0.00000 0.01683 0.01692 2.81534 R2 2.64439 0.00934 0.00000 0.02110 0.02105 2.66545 R3 2.30071 0.00757 0.00000 0.00693 0.00696 2.30768 R4 5.31700 0.00121 0.00000 0.02231 0.02215 5.33915 R5 4.59459 -0.00136 0.00000 -0.02349 -0.02354 4.57105 R6 2.66002 0.01001 0.00000 0.00587 0.00577 2.66579 R7 2.06563 0.00092 0.00000 -0.00010 0.00002 2.06566 R8 4.99009 -0.00101 0.00000 -0.00763 -0.00766 4.98242 R9 4.05648 -0.00162 0.00000 0.03633 0.03629 4.09277 R10 4.79341 -0.00081 0.00000 0.03269 0.03265 4.82606 R11 5.35423 -0.00021 0.00000 0.00532 0.00533 5.35956 R12 2.79232 0.00679 0.00000 0.02036 0.02037 2.81269 R13 2.06359 0.00097 0.00000 0.00100 0.00107 2.06465 R14 5.38600 -0.00032 0.00000 -0.00987 -0.00983 5.37617 R15 4.13728 -0.00201 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D161 -1.01219 0.00007 0.00000 -0.01758 -0.01758 -1.02977 D162 -1.93090 0.00018 0.00000 0.00360 0.00363 -1.92727 D163 2.63880 -0.00122 0.00000 -0.01675 -0.01683 2.62197 D164 2.96190 -0.00009 0.00000 -0.01400 -0.01405 2.94784 D165 -1.50627 0.00002 0.00000 -0.02058 -0.02067 -1.52694 D166 1.24274 -0.00064 0.00000 -0.00810 -0.00818 1.23456 D167 0.59958 -0.00025 0.00000 -0.00045 -0.00050 0.59908 D168 0.92268 0.00088 0.00000 0.00229 0.00228 0.92496 D169 2.73769 0.00099 0.00000 -0.00429 -0.00434 2.73335 D170 -0.79648 0.00033 0.00000 0.00819 0.00815 -0.78833 D171 -1.55515 -0.00126 0.00000 -0.00863 -0.00865 -1.56380 D172 -1.23206 -0.00013 0.00000 -0.00588 -0.00587 -1.23793 D173 0.58296 -0.00002 0.00000 -0.01246 -0.01249 0.57047 D174 -2.95121 -0.00068 0.00000 0.00002 0.00000 -2.95121 D175 -0.03544 -0.00004 0.00000 -0.00108 -0.00109 -0.03653 D176 -0.58870 -0.00202 0.00000 -0.00808 -0.00808 -0.59678 D177 0.33886 0.00132 0.00000 0.00153 0.00149 0.34035 D178 -0.74026 -0.00001 0.00000 -0.00459 -0.00457 -0.74482 D179 -1.29351 -0.00198 0.00000 -0.01158 -0.01155 -1.30507 D180 -0.36596 0.00136 0.00000 -0.00197 -0.00198 -0.36794 D181 -2.77873 0.00043 0.00000 0.00646 0.00642 -2.77230 D182 2.95120 -0.00155 0.00000 -0.00054 -0.00056 2.95064 D183 -2.40443 0.00180 0.00000 0.00907 0.00901 -2.39542 D184 1.45153 0.00079 0.00000 0.00182 0.00181 1.45334 D185 0.89828 -0.00119 0.00000 -0.00517 -0.00518 0.89310 D186 1.82583 0.00216 0.00000 0.00444 0.00440 1.83023 D187 -0.00117 0.00000 0.00000 0.00050 0.00050 -0.00067 D188 -0.74923 0.00038 0.00000 -0.00944 -0.00942 -0.75865 D189 -2.82873 0.00037 0.00000 -0.01158 -0.01152 -2.84025 D190 1.40913 0.00118 0.00000 -0.00332 -0.00332 1.40581 D191 0.75986 -0.00046 0.00000 0.00310 0.00309 0.76295 D192 0.01180 -0.00008 0.00000 -0.00683 -0.00683 0.00497 D193 -2.06771 -0.00008 0.00000 -0.00898 -0.00892 -2.07663 D194 2.17015 0.00072 0.00000 -0.00072 -0.00072 2.16943 D195 2.83823 -0.00038 0.00000 0.00610 0.00613 2.84436 D196 2.09018 0.00000 0.00000 -0.00384 -0.00379 2.08638 D197 0.01067 -0.00001 0.00000 -0.00599 -0.00589 0.00478 D198 -2.03466 0.00079 0.00000 0.00227 0.00231 -2.03235 D199 -1.40314 -0.00116 0.00000 -0.00021 -0.00023 -1.40337 D200 -2.15120 -0.00078 0.00000 -0.01014 -0.01015 -2.16134 D201 2.05248 -0.00079 0.00000 -0.01229 -0.01224 2.04024 D202 0.00716 0.00002 0.00000 -0.00403 -0.00404 0.00311 D203 1.08310 0.00023 0.00000 0.01024 0.01024 1.09334 D204 -1.89955 0.00006 0.00000 0.01849 0.01856 -1.88099 D205 -0.61319 0.00012 0.00000 0.01564 0.01566 -0.59754 D206 2.68735 -0.00005 0.00000 0.02389 0.02397 2.71131 D207 2.93606 0.00075 0.00000 0.00485 0.00480 2.94086 D208 -0.04658 0.00059 0.00000 0.01310 0.01311 -0.03347 D209 0.00407 0.00000 0.00000 -0.00192 -0.00194 0.00213 D210 -0.33731 -0.00016 0.00000 -0.00094 -0.00085 -0.33817 D211 0.86030 -0.00003 0.00000 0.01214 0.01217 0.87248 D212 -2.11752 -0.00030 0.00000 0.01727 0.01724 -2.10028 D213 0.34370 0.00019 0.00000 -0.00184 -0.00193 0.34177 D214 0.00232 0.00003 0.00000 -0.00086 -0.00085 0.00147 D215 1.19994 0.00016 0.00000 0.01222 0.01218 1.21211 D216 -1.77789 -0.00011 0.00000 0.01735 0.01724 -1.76065 D217 -0.86315 0.00009 0.00000 -0.01057 -0.01061 -0.87376 D218 -1.20454 -0.00008 0.00000 -0.00959 -0.00953 -1.21406 D219 -0.00692 0.00006 0.00000 0.00350 0.00350 -0.00341 D220 -2.98475 -0.00021 0.00000 0.00863 0.00857 -2.97618 D221 2.11739 0.00034 0.00000 -0.01691 -0.01692 2.10047 D222 1.77601 0.00017 0.00000 -0.01593 -0.01583 1.76017 D223 2.97362 0.00031 0.00000 -0.00284 -0.00280 2.97082 D224 -0.00420 0.00004 0.00000 0.00229 0.00226 -0.00194 D225 -1.09257 -0.00013 0.00000 -0.00510 -0.00512 -1.09769 D226 -2.95790 -0.00061 0.00000 0.00597 0.00607 -2.95183 D227 0.62863 -0.00027 0.00000 -0.02389 -0.02400 0.60463 D228 1.88740 0.00006 0.00000 -0.01216 -0.01221 1.87518 D229 0.02206 -0.00042 0.00000 -0.00109 -0.00101 0.02105 D230 -2.67459 -0.00008 0.00000 -0.03095 -0.03109 -2.70568 D231 1.56584 0.00118 0.00000 0.00422 0.00426 1.57010 D232 -2.62794 0.00118 0.00000 0.01283 0.01275 -2.61519 D233 -0.58515 0.00017 0.00000 -0.00517 -0.00508 -0.59024 D234 1.24401 0.00009 0.00000 0.00131 0.00133 1.24535 D235 -2.94977 0.00009 0.00000 0.00992 0.00983 -2.93994 D236 -0.90698 -0.00091 0.00000 -0.00808 -0.00801 -0.91499 D237 -0.60396 0.00021 0.00000 0.02444 0.02455 -0.57941 D238 1.48545 0.00021 0.00000 0.03304 0.03304 1.51850 D239 -2.75495 -0.00080 0.00000 0.01505 0.01521 -2.73974 D240 2.96609 0.00058 0.00000 -0.00655 -0.00649 2.95960 D241 -1.22769 0.00058 0.00000 0.00206 0.00201 -1.22568 D242 0.81510 -0.00043 0.00000 -0.01594 -0.01583 0.79927 D243 0.03306 0.00001 0.00000 0.00118 0.00120 0.03426 D244 0.58805 0.00198 0.00000 0.00794 0.00792 0.59596 D245 -0.34342 -0.00135 0.00000 -0.00125 -0.00123 -0.34465 D246 -1.47158 -0.00075 0.00000 0.00660 0.00663 -1.46495 D247 -0.91659 0.00122 0.00000 0.01336 0.01335 -0.90324 D248 -1.84806 -0.00210 0.00000 0.00416 0.00420 -1.84386 D249 0.71743 0.00007 0.00000 0.01438 0.01437 0.73181 D250 1.27242 0.00205 0.00000 0.02114 0.02109 1.29351 D251 0.34095 -0.00128 0.00000 0.01194 0.01194 0.35289 D252 2.75785 -0.00044 0.00000 0.00204 0.00216 2.76001 D253 -2.97035 0.00153 0.00000 0.00880 0.00888 -2.96147 D254 2.38137 -0.00179 0.00000 -0.00040 -0.00027 2.38110 Item Value Threshold Converged? Maximum Force 0.010010 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.043277 0.001800 NO RMS Displacement 0.007040 0.001200 NO Predicted change in Energy=-9.335040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427245 1.146438 -0.240006 2 6 0 -0.293716 0.708961 -1.102134 3 6 0 -0.298937 -0.701700 -1.105764 4 6 0 -1.431287 -1.136620 -0.243207 5 8 0 -2.080890 0.005755 0.270954 6 1 0 0.059150 1.350272 -1.913966 7 1 0 0.057324 -1.343912 -1.914679 8 8 0 -1.887801 -2.215526 0.101770 9 8 0 -1.881301 2.226696 0.103699 10 6 0 0.964830 -0.765253 1.442288 11 6 0 1.372624 -1.361865 0.140184 12 6 0 2.307203 -0.704418 -0.658717 13 6 0 2.305808 0.693380 -0.661899 14 6 0 1.365990 1.351921 0.131830 15 1 0 1.697006 -1.126603 2.217986 16 1 0 1.210907 -2.446660 0.032476 17 1 0 2.915786 -1.265047 -1.383099 18 1 0 2.914484 1.252292 -1.387413 19 1 0 1.210368 2.437913 0.025058 20 1 0 -0.046434 -1.148354 1.747470 21 6 0 0.964643 0.760215 1.439065 22 1 0 1.700205 1.125378 2.209491 23 1 0 -0.046272 1.142469 1.745930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489812 0.000000 3 C 2.332001 1.410675 0.000000 4 C 2.283064 2.331950 1.488414 0.000000 5 O 1.410493 2.360903 2.360339 1.411158 0.000000 6 H 2.247901 1.093098 2.234279 3.346261 3.340864 7 H 3.348181 2.235564 1.092567 2.247832 3.342238 8 O 3.410531 3.541626 2.504854 1.221250 2.236066 9 O 1.221170 2.505589 3.541494 3.410975 2.236155 10 C 3.493810 3.198646 2.844946 2.952996 3.353042 11 C 3.778280 2.934002 2.186852 2.838951 3.716752 12 C 4.188925 2.993166 2.644206 3.786259 4.541365 13 C 3.784038 2.636584 2.987969 4.182114 4.537197 14 C 2.825358 2.165800 2.919072 3.762745 3.703040 15 H 4.579234 4.284328 3.900211 3.980426 4.398370 16 H 4.465920 3.675483 2.572956 2.961991 4.111829 17 H 5.097435 3.778433 3.275472 4.495875 5.414573 18 H 4.492033 3.266365 3.771404 5.089384 5.409048 19 H 2.948758 2.553841 3.662503 4.452818 4.099785 20 H 3.335081 3.410427 2.899000 2.425025 2.766057 21 C 2.947809 2.836157 3.195306 3.488338 3.347979 22 H 3.972584 3.887928 4.280852 4.575872 4.394105 23 H 2.418894 2.891475 3.405430 3.327037 2.758141 6 7 8 9 10 6 H 0.000000 7 H 2.694185 0.000000 8 O 4.535275 2.934159 0.000000 9 O 2.933332 4.536668 4.442227 0.000000 10 C 4.069416 3.525287 3.469551 4.340973 0.000000 11 C 3.646976 2.439836 3.370547 4.844289 1.489201 12 C 3.294108 2.654873 4.523256 5.168779 2.493971 13 C 2.654553 3.282636 5.160550 4.524277 2.890231 14 C 2.427574 3.628819 4.828534 3.363172 2.522034 15 H 5.088272 4.451371 4.302902 5.340329 1.126216 16 H 4.419488 2.517582 3.108089 5.604202 2.207998 17 H 3.909231 2.908540 5.116903 6.116771 3.469703 18 H 2.905132 3.896364 6.107812 5.115901 3.984828 19 H 2.503614 4.403895 5.590978 3.099874 3.511282 20 H 4.434004 3.668834 2.690319 4.178478 1.123636 21 C 3.522911 4.061795 4.333570 3.468886 1.525471 22 H 4.443707 5.079885 5.336470 4.298192 2.168839 23 H 3.667306 4.426384 4.167808 2.690689 2.180350 11 12 13 14 15 11 C 0.000000 12 C 1.394244 0.000000 13 C 2.395454 1.397803 0.000000 14 C 2.713808 2.395700 1.395328 0.000000 15 H 2.116090 2.970859 3.460740 3.256486 0.000000 16 H 1.102058 2.171409 3.397178 3.803044 2.599096 17 H 2.170510 1.099730 2.174314 3.397852 3.804262 18 H 3.397749 2.174512 1.099655 2.171603 4.487795 19 H 3.804983 3.397770 2.171473 1.102269 4.213256 20 H 2.154689 3.395059 3.837979 3.294937 1.805947 21 C 2.521263 2.889344 2.493439 1.489986 2.168676 22 H 3.252033 3.455896 2.966185 2.116529 2.251999 23 H 3.295964 3.838250 3.395821 2.154918 2.900093 16 17 18 19 20 16 H 0.000000 17 H 2.511310 0.000000 18 H 4.312830 2.517342 0.000000 19 H 4.884579 4.313151 2.510933 0.000000 20 H 2.491528 4.311477 4.935345 4.172237 0.000000 21 C 3.510439 3.984125 3.468862 2.207820 2.181748 22 H 4.211682 4.483132 3.798460 2.595078 2.904147 23 H 4.171123 4.935660 4.312305 2.493736 2.290823 21 22 23 21 C 0.000000 22 H 1.126033 0.000000 23 H 1.123491 1.807031 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 -1.433987 1.136109 -0.236974 2 6 0 -0.298604 0.707719 -1.101224 3 6 0 -0.293953 -0.702938 -1.106721 4 6 0 -1.422048 -1.146915 -0.243204 5 8 0 -2.078929 -0.009798 0.273359 6 1 0 0.048650 1.352556 -1.912682 7 1 0 0.065687 -1.341572 -1.916973 8 8 0 -1.870524 -2.229446 0.100960 9 8 0 -1.895124 2.212706 0.108783 10 6 0 0.973717 -0.761001 1.439523 11 6 0 1.383894 -1.353024 0.136073 12 6 0 2.312752 -0.687995 -0.663224 13 6 0 2.301565 0.709763 -0.664547 14 6 0 1.358248 1.360658 0.131335 15 1 0 1.709466 -1.118237 2.213743 16 1 0 1.229629 -2.438781 0.027144 17 1 0 2.924252 -1.243391 -1.389178 18 1 0 2.905319 1.273880 -1.390145 19 1 0 1.194880 2.445673 0.026218 20 1 0 -0.034422 -1.151576 1.745570 21 6 0 0.962845 0.764431 1.438327 22 1 0 1.696887 1.133721 2.208235 23 1 0 -0.050301 1.139191 1.747074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174056 0.8799731 0.6746188 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 470.3174914786 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) = -0.503481699614E-01 A.U. after 14 cycles Convg = 0.6361D-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 0.000490416 -0.000749844 0.001054917 2 6 -0.001470586 -0.001359255 -0.000442818 3 6 -0.000913942 0.001095837 0.000279959 4 6 0.000532537 0.000593828 0.001187205 5 8 0.000298748 0.000011361 -0.000753698 6 1 0.000420867 -0.000128552 0.000455214 7 1 0.000537148 0.000126835 0.000528864 8 8 0.000342577 0.001804179 -0.000829296 9 8 0.000396152 -0.001769297 -0.000783410 10 6 0.000314424 0.002151981 -0.000613749 11 6 0.000427847 0.001029172 -0.000949398 12 6 -0.000894805 -0.000006360 0.000358681 13 6 -0.000978690 -0.000014747 0.000473798 14 6 0.001445481 -0.000709634 -0.000269138 15 1 -0.000585762 -0.000459979 0.000178682 16 1 -0.000146518 0.000056524 0.000182358 17 1 0.000019414 0.000515646 -0.000099804 18 1 0.000004923 -0.000502742 -0.000099164 19 1 -0.000195035 -0.000033897 0.000200197 20 1 0.000227002 -0.000181029 0.000180502 21 6 0.000084587 -0.002268866 -0.000827562 22 1 -0.000634616 0.000464625 0.000223897 23 1 0.000277833 0.000334213 0.000363763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268866 RMS 0.000762554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001986726 RMS 0.000239581 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 --- -0.02837 0.00168 0.00770 0.00797 0.01113 Eigenvalues --- 0.01494 0.01564 0.01859 0.01948 0.02212 Eigenvalues --- 0.02271 0.02545 0.02861 0.02928 0.03047 Eigenvalues --- 0.03119 0.03260 0.03443 0.03598 0.03655 Eigenvalues --- 0.04075 0.04399 0.04450 0.04959 0.05119 Eigenvalues --- 0.05208 0.05649 0.05687 0.05992 0.06200 Eigenvalues --- 0.06797 0.07055 0.07390 0.07431 0.09022 Eigenvalues --- 0.09133 0.10776 0.11649 0.11836 0.13089 Eigenvalues --- 0.13780 0.14825 0.16817 0.19959 0.21372 Eigenvalues --- 0.23111 0.24173 0.24765 0.25657 0.26016 Eigenvalues --- 0.26966 0.28595 0.29436 0.30918 0.30921 Eigenvalues --- 0.31878 0.33526 0.33727 0.33732 0.36669 Eigenvalues --- 0.43982 0.76907 0.77812 Eigenvectors required to have negative eigenvalues: R9 R15 R10 R17 R4 1 0.31588 0.27822 0.21788 0.18393 0.17181 R11 R20 D7 D99 R14 1 0.15088 0.14711 0.14448 -0.14075 0.13673 RFO step: Lambda0=1.905812919D-05 Lambda=-5.19934072D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.01061857 RMS(Int)= 0.00022558 Iteration 2 RMS(Cart)= 0.00010902 RMS(Int)= 0.00012591 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81534 -0.00063 0.00000 -0.00954 -0.00951 2.80583 R2 2.66545 -0.00126 0.00000 -0.00908 -0.00916 2.65629 R3 2.30768 -0.00139 0.00000 -0.00553 -0.00541 2.30227 R4 5.33915 -0.00006 0.00000 -0.01352 -0.01359 5.32556 R5 4.57105 0.00011 0.00000 -0.04011 -0.04006 4.53099 R6 2.66579 -0.00199 0.00000 -0.00440 -0.00448 2.66131 R7 2.06566 -0.00020 0.00000 -0.00163 -0.00151 2.06415 R8 4.98242 -0.00015 0.00000 -0.03311 -0.03326 4.94916 R9 4.09277 0.00019 0.00000 -0.01363 -0.01367 4.07910 R10 4.82606 0.00005 0.00000 0.00174 0.00168 4.82775 R11 5.35956 -0.00007 0.00000 -0.03101 -0.03103 5.32853 R12 2.81269 -0.00060 0.00000 -0.00366 -0.00376 2.80893 R13 2.06465 -0.00016 0.00000 0.00018 -0.00007 2.06459 R14 5.37617 -0.00013 0.00000 -0.06507 -0.06498 5.31119 R15 4.13255 -0.00003 0.00000 -0.10409 -0.10402 4.02853 R16 4.99683 -0.00020 0.00000 -0.06757 -0.06751 4.92932 R17 4.86218 -0.00010 0.00000 -0.08124 -0.08118 4.78100 R18 2.66670 -0.00126 0.00000 -0.01158 -0.01155 2.65515 R19 2.30783 -0.00144 0.00000 -0.00564 -0.00551 2.30232 R20 5.36484 -0.00018 0.00000 -0.07402 -0.07399 5.29085 R21 4.58263 0.00007 0.00000 -0.05490 -0.05485 4.52778 R22 5.22709 -0.00027 0.00000 -0.05454 -0.05456 5.17253 R23 5.21213 -0.00022 0.00000 -0.03526 -0.03523 5.17690 R24 5.01638 -0.00023 0.00000 -0.08978 -0.08960 4.92678 R25 4.58745 -0.00004 0.00000 -0.06658 -0.06654 4.52091 R26 4.61062 -0.00022 0.00000 -0.11952 -0.11928 4.49134 R27 5.01698 -0.00027 0.00000 -0.09528 -0.09527 4.92171 R28 5.08397 -0.00038 0.00000 -0.00487 -0.00503 5.07894 R29 5.08467 -0.00041 0.00000 -0.01278 -0.01281 5.07185 R30 2.81418 -0.00006 0.00000 0.00178 0.00165 2.81584 R31 2.12824 -0.00011 0.00000 -0.00162 -0.00162 2.12662 R32 2.12336 -0.00035 0.00000 0.00061 0.00056 2.12392 R33 2.88272 -0.00166 0.00000 -0.01991 -0.01993 2.86280 R34 2.63474 -0.00074 0.00000 0.00169 0.00155 2.63629 R35 2.08259 0.00007 0.00000 0.00194 0.00176 2.08435 R36 2.64146 -0.00125 0.00000 -0.01316 -0.01306 2.62840 R37 2.07819 -0.00019 0.00000 -0.00171 -0.00171 2.07648 R38 2.63679 -0.00080 0.00000 -0.00199 -0.00209 2.63470 R39 2.07805 -0.00019 0.00000 -0.00133 -0.00133 2.07672 R40 2.08299 0.00004 0.00000 0.00169 0.00176 2.08475 R41 2.81567 -0.00009 0.00000 -0.00003 -0.00006 2.81560 R42 2.12789 -0.00011 0.00000 -0.00075 -0.00075 2.12714 R43 2.12309 -0.00032 0.00000 0.00165 0.00161 2.12470 A1 1.90154 0.00021 0.00000 0.00644 0.00642 1.90796 A2 2.35398 -0.00002 0.00000 -0.00166 -0.00176 2.35221 A3 1.61105 0.00003 0.00000 0.00250 0.00250 1.61355 A4 2.02765 -0.00018 0.00000 -0.00467 -0.00473 2.02292 A5 2.05928 0.00019 0.00000 0.00449 0.00448 2.06376 A6 1.84026 0.00003 0.00000 0.01100 0.01100 1.85126 A7 0.83342 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0.00000 0.00808 0.00810 0.67382 D141 -1.40573 -0.00012 0.00000 0.00151 0.00157 -1.40417 D142 2.71874 -0.00018 0.00000 -0.00462 -0.00454 2.71419 D143 1.86240 -0.00010 0.00000 -0.02619 -0.02642 1.83598 D144 -1.62630 0.00002 0.00000 -0.01321 -0.01340 -1.63970 D145 2.58544 -0.00007 0.00000 -0.01977 -0.01994 2.56550 D146 0.42672 -0.00013 0.00000 -0.02591 -0.02605 0.40068 D147 -3.13311 -0.00007 0.00000 -0.01111 -0.01112 3.13896 D148 -0.33862 0.00004 0.00000 0.00187 0.00189 -0.33672 D149 -2.41006 -0.00004 0.00000 -0.00469 -0.00464 -2.41470 D150 1.71441 -0.00010 0.00000 -0.01083 -0.01075 1.70365 D151 0.06915 0.00005 0.00000 0.00651 0.00644 0.07559 D152 0.46908 0.00001 0.00000 -0.00230 -0.00234 0.46673 D153 -2.40310 0.00025 0.00000 0.00812 0.00811 -2.39499 D154 -0.32583 0.00000 0.00000 0.00830 0.00829 -0.31754 D155 -3.01611 0.00011 0.00000 0.00425 0.00425 -3.01186 D156 -0.93884 -0.00014 0.00000 0.00443 0.00443 -0.93441 D157 2.40255 -0.00025 0.00000 -0.00668 -0.00670 2.39585 D158 0.32939 0.00003 0.00000 -0.01458 -0.01455 0.31484 D159 3.01646 -0.00015 0.00000 -0.00451 -0.00454 3.01192 D160 0.94330 0.00013 0.00000 -0.01241 -0.01238 0.93091 D161 -1.02977 -0.00002 0.00000 -0.00915 -0.00930 -1.03907 D162 -1.92727 -0.00009 0.00000 -0.00512 -0.00522 -1.93248 D163 2.62197 0.00003 0.00000 -0.02823 -0.02881 2.59317 D164 2.94784 -0.00012 0.00000 -0.02987 -0.03052 2.91733 D165 -1.52694 0.00004 0.00000 -0.00731 -0.00782 -1.53476 D166 1.23456 0.00004 0.00000 -0.03538 -0.03578 1.19879 D167 0.59908 0.00003 0.00000 -0.00753 -0.00757 0.59151 D168 0.92496 -0.00012 0.00000 -0.00918 -0.00928 0.91567 D169 2.73335 0.00003 0.00000 0.01339 0.01342 2.74677 D170 -0.78833 0.00003 0.00000 -0.01468 -0.01454 -0.80287 D171 -1.56380 0.00005 0.00000 -0.00523 -0.00525 -1.56905 D172 -1.23793 -0.00010 0.00000 -0.00687 -0.00696 -1.24489 D173 0.57047 0.00006 0.00000 0.01569 0.01574 0.58621 D174 -2.95121 0.00006 0.00000 -0.01238 -0.01222 -2.96343 D175 -0.03653 -0.00002 0.00000 -0.00383 -0.00383 -0.04036 D176 -0.59678 0.00026 0.00000 -0.00745 -0.00751 -0.60428 D177 0.34035 -0.00030 0.00000 -0.00573 -0.00585 0.33450 D178 -0.74482 0.00001 0.00000 0.01145 0.01148 -0.73334 D179 -1.30507 0.00029 0.00000 0.00783 0.00780 -1.29726 D180 -0.36794 -0.00027 0.00000 0.00955 0.00946 -0.35848 D181 -2.77230 -0.00001 0.00000 0.01479 0.01485 -2.75746 D182 2.95064 0.00026 0.00000 0.01116 0.01117 2.96181 D183 -2.39542 -0.00030 0.00000 0.01289 0.01282 -2.38260 D184 1.45334 -0.00005 0.00000 0.00623 0.00629 1.45963 D185 0.89310 0.00023 0.00000 0.00261 0.00261 0.89571 D186 1.83023 -0.00033 0.00000 0.00433 0.00426 1.83449 D187 -0.00067 0.00000 0.00000 0.00114 0.00115 0.00048 D188 -0.75865 -0.00010 0.00000 -0.00100 -0.00095 -0.75960 D189 -2.84025 -0.00007 0.00000 -0.01958 -0.01945 -2.85970 D190 1.40581 -0.00004 0.00000 -0.00462 -0.00464 1.40117 D191 0.76295 0.00006 0.00000 -0.01252 -0.01260 0.75036 D192 0.00497 -0.00005 0.00000 -0.01466 -0.01470 -0.00972 D193 -2.07663 -0.00001 0.00000 -0.03324 -0.03319 -2.10982 D194 2.16943 0.00002 0.00000 -0.01828 -0.01839 2.15104 D195 2.84436 0.00005 0.00000 0.00777 0.00814 2.85250 D196 2.08638 -0.00005 0.00000 0.00564 0.00604 2.09242 D197 0.00478 -0.00001 0.00000 -0.01295 -0.01246 -0.00768 D198 -2.03235 0.00002 0.00000 0.00202 0.00235 -2.03000 D199 -1.40337 0.00005 0.00000 -0.00398 -0.00398 -1.40735 D200 -2.16134 -0.00006 0.00000 -0.00612 -0.00608 -2.16743 D201 2.04024 -0.00002 0.00000 -0.02471 -0.02458 2.01566 D202 0.00311 0.00001 0.00000 -0.00974 -0.00978 -0.00666 D203 1.09334 0.00000 0.00000 0.00589 0.00591 1.09925 D204 -1.88099 0.00002 0.00000 0.02916 0.02935 -1.85164 D205 -0.59754 -0.00006 0.00000 -0.01111 -0.01114 -0.60868 D206 2.71131 -0.00003 0.00000 0.01216 0.01230 2.72361 D207 2.94086 -0.00001 0.00000 0.02053 0.02051 2.96137 D208 -0.03347 0.00002 0.00000 0.04380 0.04396 0.01048 D209 0.00213 -0.00002 0.00000 -0.00445 -0.00452 -0.00238 D210 -0.33817 0.00000 0.00000 -0.00606 -0.00599 -0.34416 D211 0.87248 0.00005 0.00000 -0.00380 -0.00386 0.86861 D212 -2.10028 0.00004 0.00000 0.01478 0.01462 -2.08566 D213 0.34177 -0.00003 0.00000 -0.00079 -0.00085 0.34091 D214 0.00147 -0.00001 0.00000 -0.00240 -0.00233 -0.00086 D215 1.21211 0.00004 0.00000 -0.00014 -0.00020 1.21191 D216 -1.76065 0.00003 0.00000 0.01844 0.01828 -1.74236 D217 -0.87376 -0.00004 0.00000 0.00669 0.00675 -0.86701 D218 -1.21406 -0.00002 0.00000 0.00508 0.00527 -1.20879 D219 -0.00341 0.00003 0.00000 0.00734 0.00740 0.00398 D220 -2.97618 0.00001 0.00000 0.02592 0.02588 -2.95029 D221 2.10047 -0.00004 0.00000 -0.01497 -0.01489 2.08558 D222 1.76017 -0.00002 0.00000 -0.01657 -0.01636 1.74381 D223 2.97082 0.00003 0.00000 -0.01432 -0.01424 2.95658 D224 -0.00194 0.00002 0.00000 0.00427 0.00425 0.00231 D225 -1.09769 0.00001 0.00000 0.00558 0.00560 -1.09209 D226 -2.95183 0.00008 0.00000 0.00456 0.00463 -2.94720 D227 0.60463 0.00001 0.00000 -0.00655 -0.00663 0.59800 D228 1.87518 0.00000 0.00000 -0.01470 -0.01481 1.86037 D229 0.02105 0.00006 0.00000 -0.01572 -0.01579 0.00526 D230 -2.70568 -0.00001 0.00000 -0.02683 -0.02704 -2.73272 D231 1.57010 -0.00006 0.00000 -0.00481 -0.00482 1.56527 D232 -2.61519 -0.00005 0.00000 0.01775 0.01753 -2.59766 D233 -0.59024 -0.00006 0.00000 -0.00660 -0.00651 -0.59675 D234 1.24535 0.00010 0.00000 -0.00396 -0.00398 1.24136 D235 -2.93994 0.00012 0.00000 0.01860 0.01837 -2.92156 D236 -0.91499 0.00010 0.00000 -0.00575 -0.00567 -0.92065 D237 -0.57941 0.00002 0.00000 0.01008 0.01018 -0.56923 D238 1.51850 0.00003 0.00000 0.03264 0.03253 1.55103 D239 -2.73974 0.00002 0.00000 0.00829 0.00849 -2.73125 D240 2.95960 -0.00010 0.00000 -0.00276 -0.00273 2.95688 D241 -1.22568 -0.00009 0.00000 0.01980 0.01963 -1.20605 D242 0.79927 -0.00010 0.00000 -0.00455 -0.00441 0.79486 D243 0.03426 0.00002 0.00000 0.00635 0.00636 0.04062 D244 0.59596 -0.00027 0.00000 0.00901 0.00898 0.60495 D245 -0.34465 0.00029 0.00000 0.00961 0.00967 -0.33498 D246 -1.46495 0.00007 0.00000 0.01560 0.01565 -1.44930 D247 -0.90324 -0.00022 0.00000 0.01826 0.01828 -0.88497 D248 -1.84386 0.00034 0.00000 0.01887 0.01897 -1.82490 D249 0.73181 0.00004 0.00000 0.01338 0.01334 0.74514 D250 1.29351 -0.00025 0.00000 0.01603 0.01596 1.30948 D251 0.35289 0.00031 0.00000 0.01664 0.01665 0.36955 D252 2.76001 0.00003 0.00000 0.00762 0.00788 2.76789 D253 -2.96147 -0.00026 0.00000 0.01027 0.01051 -2.95096 D254 2.38110 0.00031 0.00000 0.01088 0.01120 2.39229 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.065181 0.001800 NO RMS Displacement 0.010622 0.001200 NO Predicted change in Energy=-2.897722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413303 1.133998 -0.234014 2 6 0 -0.281294 0.700867 -1.091642 3 6 0 -0.279664 -0.707426 -1.086686 4 6 0 -1.416104 -1.135103 -0.229339 5 8 0 -2.066124 0.000938 0.281584 6 1 0 0.093642 1.347751 -1.887934 7 1 0 0.087516 -1.355313 -1.886090 8 8 0 -1.888098 -2.210728 0.094075 9 8 0 -1.881209 2.211249 0.089823 10 6 0 0.958916 -0.756533 1.435763 11 6 0 1.352989 -1.347094 0.125698 12 6 0 2.295565 -0.697450 -0.671623 13 6 0 2.303313 0.693416 -0.668765 14 6 0 1.372279 1.351062 0.134061 15 1 0 1.677361 -1.137841 2.213499 16 1 0 1.194547 -2.434371 0.029218 17 1 0 2.887689 -1.251166 -1.413381 18 1 0 2.900254 1.242754 -1.410104 19 1 0 1.215206 2.438466 0.034369 20 1 0 -0.051856 -1.142284 1.740329 21 6 0 0.962620 0.758387 1.438236 22 1 0 1.676968 1.134271 2.222760 23 1 0 -0.048766 1.147881 1.737478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484781 0.000000 3 C 2.324442 1.408302 0.000000 4 C 2.269108 2.324252 1.486422 0.000000 5 O 1.405647 2.358234 2.359106 1.405047 0.000000 6 H 2.247671 1.092299 2.237210 3.345869 3.344444 7 H 3.343424 2.234959 1.092532 2.248153 3.343111 8 O 3.394152 3.530599 2.498234 1.218336 2.226728 9 O 1.218308 2.497367 3.530974 3.393561 2.226306 10 C 3.462612 3.170159 2.810558 2.925167 3.325171 11 C 3.733307 2.889107 2.131808 2.799798 3.678563 12 C 4.159496 2.961740 2.608482 3.763462 4.518925 13 C 3.767805 2.618983 2.967960 4.167811 4.524895 14 C 2.818166 2.158565 2.908008 3.753420 3.696920 15 H 4.550140 4.259241 3.860884 3.941699 4.363806 16 H 4.427576 3.641998 2.529996 2.927533 4.077548 17 H 5.057514 3.735826 3.230248 4.465205 5.383394 18 H 4.472336 3.243040 3.744286 5.067481 5.391552 19 H 2.946646 2.554733 3.658966 4.445641 4.095093 20 H 3.306513 3.386724 2.869322 2.396000 2.737183 21 C 2.929593 2.819737 3.172871 3.467628 3.329395 22 H 3.947849 3.874001 4.262943 4.553014 4.366159 23 H 2.397694 2.873641 3.386943 3.309079 2.739497 6 7 8 9 10 6 H 0.000000 7 H 2.703071 0.000000 8 O 4.529727 2.925037 0.000000 9 O 2.925267 4.527744 4.421984 0.000000 10 C 4.027862 3.486056 3.467030 4.322683 0.000000 11 C 3.592055 2.376717 3.354326 4.808651 1.490076 12 C 3.242025 2.604457 4.514348 5.146432 2.496237 13 C 2.607140 3.254064 5.155958 4.515473 2.887697 14 C 2.392360 3.613322 4.828872 3.365570 2.511425 15 H 5.050553 4.402447 4.284337 5.328210 1.125359 16 H 4.380857 2.461360 3.091427 5.571869 2.202052 17 H 3.845292 2.841702 5.099149 6.081967 3.475982 18 H 2.848933 3.858499 6.092406 5.103935 3.983077 19 H 2.478470 4.399159 5.590086 3.105235 3.498229 20 H 4.402923 3.635343 2.687659 4.161356 1.123932 21 C 3.487963 4.035429 4.330013 3.466467 1.514926 22 H 4.410250 5.060339 5.331980 4.286015 2.170276 23 H 3.633710 4.406223 4.167034 2.683909 2.175602 11 12 13 14 15 11 C 0.000000 12 C 1.395066 0.000000 13 C 2.387042 1.390891 0.000000 14 C 2.698239 2.387045 1.394221 0.000000 15 H 2.123185 2.983295 3.471708 3.257572 0.000000 16 H 1.102988 2.172628 3.391105 3.791053 2.585572 17 H 2.175608 1.098825 2.162718 3.385651 3.825178 18 H 3.385267 2.162266 1.098952 2.175060 4.504797 19 H 3.789167 3.391101 2.173378 1.103203 4.213331 20 H 2.150015 3.394963 3.836710 3.290141 1.792792 21 C 2.511612 2.889240 2.498226 1.489953 2.169693 22 H 3.264935 3.480706 2.991249 2.121909 2.272130 23 H 3.284456 3.834697 3.395411 2.152115 2.903555 16 17 18 19 20 16 H 0.000000 17 H 2.519482 0.000000 18 H 4.301434 2.493954 0.000000 19 H 4.872883 4.301925 2.521035 0.000000 20 H 2.480103 4.312616 4.932402 4.163833 0.000000 21 C 3.497546 3.984459 3.478805 2.203930 2.175539 22 H 4.216581 4.514163 3.834827 2.589054 2.899012 23 H 4.158907 4.930122 4.314278 2.482703 2.290169 21 22 23 21 C 0.000000 22 H 1.125637 0.000000 23 H 1.124345 1.792718 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 -1.407693 1.140675 -0.242308 2 6 0 -0.273580 0.701269 -1.093943 3 6 0 -0.278559 -0.707009 -1.087381 4 6 0 -1.421128 -1.128382 -0.235072 5 8 0 -2.068297 0.011273 0.271402 6 1 0 0.108230 1.345473 -1.889141 7 1 0 0.089455 -1.357529 -1.884260 8 8 0 -1.899708 -2.201415 0.087268 9 8 0 -1.872121 2.220473 0.078033 10 6 0 0.947540 -0.758982 1.441100 11 6 0 1.345190 -1.352893 0.133633 12 6 0 2.294646 -0.708581 -0.659843 13 6 0 2.308884 0.682236 -0.658525 14 6 0 1.377057 1.345152 0.139028 15 1 0 1.660418 -1.142741 2.222744 16 1 0 1.182136 -2.439529 0.037619 17 1 0 2.887761 -1.265915 -1.398091 18 1 0 2.911973 1.227922 -1.397583 19 1 0 1.225555 2.433161 0.037342 20 1 0 -0.066488 -1.139655 1.741196 21 6 0 0.958317 0.755906 1.441873 22 1 0 1.670604 1.129356 2.229425 23 1 0 -0.052675 1.150465 1.735763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281550 0.8874645 0.6806651 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 471.6573300000 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) = -0.500054209312E-01 A.U. after 15 cycles Convg = 0.3358D-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 -0.000315676 0.001790890 -0.002768087 2 6 0.004847498 0.006969721 0.001057495 3 6 0.004292023 -0.006342333 0.000571115 4 6 -0.000557060 -0.001827853 -0.002686685 5 8 -0.002293002 -0.000174205 0.002398786 6 1 -0.001856567 -0.000417287 -0.001747299 7 1 -0.002057495 0.000185438 -0.002120372 8 8 -0.001660756 -0.005884181 0.001933587 9 8 -0.001802318 0.006153699 0.001957228 10 6 -0.000116331 -0.004257945 0.001064298 11 6 -0.003207269 -0.003657865 0.001758002 12 6 0.002895127 -0.000891144 -0.002378195 13 6 0.002500057 0.001225494 -0.002125095 14 6 -0.004369646 0.002988682 0.001043512 15 1 0.001093225 0.000265523 -0.000059851 16 1 0.000371772 -0.000162309 -0.000107618 17 1 0.000841919 -0.001119774 0.000483529 18 1 0.000834709 0.001135070 0.000566950 19 1 0.000437200 -0.000302956 -0.000057260 20 1 -0.000710823 0.000102077 0.000362337 21 6 0.000298588 0.004647096 0.000845758 22 1 0.000998376 -0.000378481 -0.000032042 23 1 -0.000463551 -0.000047356 0.000039907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969721 RMS 0.002406039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007333742 RMS 0.000830542 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04159 0.00566 0.00768 0.00791 0.00987 Eigenvalues --- 0.01488 0.01562 0.01688 0.01883 0.02204 Eigenvalues --- 0.02278 0.02536 0.02852 0.02927 0.03043 Eigenvalues --- 0.03125 0.03269 0.03451 0.03607 0.03668 Eigenvalues --- 0.04072 0.04394 0.04446 0.04981 0.05100 Eigenvalues --- 0.05232 0.05668 0.05704 0.05989 0.06210 Eigenvalues --- 0.06789 0.07063 0.07392 0.07432 0.09027 Eigenvalues --- 0.09120 0.10816 0.11619 0.11823 0.13066 Eigenvalues --- 0.13721 0.14728 0.16826 0.19948 0.21378 Eigenvalues --- 0.23056 0.24080 0.24650 0.25580 0.25995 Eigenvalues --- 0.26951 0.28481 0.29381 0.30918 0.30927 Eigenvalues --- 0.31981 0.33427 0.33727 0.33745 0.36683 Eigenvalues --- 0.44847 0.76574 0.77775 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R20 R10 1 -0.33865 -0.25902 -0.23094 -0.18580 -0.16353 R14 R26 R4 R11 D37 1 -0.16221 -0.14268 -0.13473 -0.13427 -0.13321 RFO step: Lambda0=3.211749494D-04 Lambda=-1.07399275D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693361 RMS(Int)= 0.00007655 Iteration 2 RMS(Cart)= 0.00004039 RMS(Int)= 0.00004477 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80583 0.00203 0.00000 0.00653 0.00653 2.81236 R2 2.65629 0.00454 0.00000 0.00750 0.00748 2.66377 R3 2.30227 0.00488 0.00000 0.00419 0.00424 2.30651 R4 5.32556 0.00016 0.00000 0.01744 0.01741 5.34297 R5 4.53099 -0.00038 0.00000 0.02766 0.02767 4.55866 R6 2.66131 0.00733 0.00000 0.00295 0.00292 2.66423 R7 2.06415 0.00033 0.00000 0.00064 0.00067 2.06482 R8 4.94916 0.00055 0.00000 0.02674 0.02670 4.97586 R9 4.07910 -0.00065 0.00000 0.02234 0.02233 4.10143 R10 4.82775 -0.00025 0.00000 0.00951 0.00950 4.83724 R11 5.32853 0.00017 0.00000 0.02618 0.02618 5.35471 R12 2.80893 0.00209 0.00000 0.00369 0.00366 2.81259 R13 2.06459 0.00058 0.00000 0.00021 0.00011 2.06469 R14 5.31119 0.00028 0.00000 0.04421 0.04425 5.35543 R15 4.02853 -0.00044 0.00000 0.06997 0.07000 4.09853 R16 4.92932 0.00069 0.00000 0.04508 0.04511 4.97443 R17 4.78100 0.00007 0.00000 0.05383 0.05387 4.83487 R18 2.65515 0.00445 0.00000 0.00869 0.00870 2.66385 R19 2.30232 0.00467 0.00000 0.00417 0.00422 2.30654 R20 5.29085 0.00035 0.00000 0.04950 0.04950 5.34036 R21 4.52778 -0.00031 0.00000 0.03530 0.03532 4.56310 R22 5.17253 0.00095 0.00000 0.03508 0.03508 5.20760 R23 5.17690 0.00100 0.00000 0.02523 0.02524 5.20214 R24 4.92678 0.00078 0.00000 0.05941 0.05948 4.98626 R25 4.52091 0.00018 0.00000 0.05150 0.05152 4.57243 R26 4.49134 0.00045 0.00000 0.07834 0.07845 4.56980 R27 4.92171 0.00094 0.00000 0.06230 0.06230 4.98401 R28 5.07894 0.00144 0.00000 0.00553 0.00546 5.08440 R29 5.07185 0.00150 0.00000 0.00980 0.00978 5.08163 R30 2.81584 0.00067 0.00000 -0.00056 -0.00060 2.81524 R31 2.12662 0.00057 0.00000 0.00145 0.00145 2.12807 R32 2.12392 0.00149 0.00000 0.00016 0.00013 2.12406 R33 2.86280 0.00543 0.00000 0.01448 0.01447 2.87727 R34 2.63629 0.00298 0.00000 -0.00159 -0.00165 2.63464 R35 2.08435 -0.00012 0.00000 -0.00123 -0.00131 2.08303 R36 2.62840 0.00461 0.00000 0.01210 0.01214 2.64054 R37 2.07648 0.00069 0.00000 0.00140 0.00140 2.07788 R38 2.63470 0.00284 0.00000 -0.00005 -0.00012 2.63458 R39 2.07672 0.00064 0.00000 0.00114 0.00114 2.07786 R40 2.08475 -0.00037 0.00000 -0.00160 -0.00158 2.08317 R41 2.81560 0.00050 0.00000 -0.00010 -0.00014 2.81546 R42 2.12714 0.00048 0.00000 0.00093 0.00093 2.12807 R43 2.12470 0.00135 0.00000 -0.00056 -0.00058 2.12413 A1 1.90796 -0.00052 0.00000 -0.00471 -0.00473 1.90323 A2 2.35221 0.00002 0.00000 0.00125 0.00123 2.35345 A3 1.61355 0.00005 0.00000 -0.00056 -0.00056 1.61299 A4 2.02292 0.00051 0.00000 0.00362 0.00358 2.02651 A5 2.06376 -0.00047 0.00000 -0.00304 -0.00303 2.06072 A6 1.85126 -0.00007 0.00000 -0.00825 -0.00825 1.84301 A7 0.83610 0.00025 0.00000 -0.00271 -0.00271 0.83339 A8 1.86561 0.00005 0.00000 0.00182 0.00182 1.86743 A9 2.10601 -0.00007 0.00000 -0.00434 -0.00440 2.10161 A10 2.29157 0.00031 0.00000 -0.00640 -0.00639 2.28518 A11 1.56440 -0.00016 0.00000 -0.00100 -0.00101 1.56340 A12 1.38182 -0.00017 0.00000 0.00016 0.00015 1.38197 A13 2.20730 -0.00005 0.00000 -0.00598 -0.00609 2.20121 A14 1.56624 -0.00027 0.00000 0.00197 0.00198 1.56822 A15 1.87374 0.00005 0.00000 0.00147 0.00147 1.87521 A16 2.31572 -0.00002 0.00000 0.00057 0.00057 2.31629 A17 1.58753 -0.00016 0.00000 0.00310 0.00310 1.59063 A18 1.28434 0.00028 0.00000 0.01462 0.01467 1.29901 A19 2.08353 0.00043 0.00000 0.01343 0.01348 2.09701 A20 0.86674 0.00042 0.00000 -0.00416 -0.00415 0.86259 A21 0.95186 0.00048 0.00000 -0.00663 -0.00661 0.94525 A22 0.83964 0.00014 0.00000 -0.00245 -0.00245 0.83719 A23 1.86384 0.00004 0.00000 0.00338 0.00339 1.86723 A24 2.20288 -0.00004 0.00000 -0.00192 -0.00197 2.20091 A25 1.59194 -0.00020 0.00000 -0.00118 -0.00119 1.59075 A26 1.87858 0.00006 0.00000 -0.00308 -0.00308 1.87550 A27 1.56867 -0.00028 0.00000 -0.00004 -0.00006 1.56861 A28 2.32514 0.00000 0.00000 -0.00841 -0.00837 2.31677 A29 2.10408 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-1.55424 0.00018 0.00000 0.00119 0.00119 -1.55305 D90 0.89568 -0.00004 0.00000 -0.02513 -0.02509 0.87059 D91 2.79818 0.00014 0.00000 0.00512 0.00514 2.80332 D92 -2.68199 -0.00004 0.00000 0.00175 0.00175 -2.68025 D93 -0.23207 -0.00026 0.00000 -0.02458 -0.02454 -0.25661 D94 1.67043 -0.00008 0.00000 0.00567 0.00569 1.67612 D95 -0.01603 -0.00013 0.00000 0.00558 0.00556 -0.01047 D96 3.10782 0.00046 0.00000 0.02124 0.02126 3.12908 D97 -1.56566 0.00029 0.00000 0.00465 0.00467 -1.56099 D98 -2.69472 0.00000 0.00000 0.00712 0.00710 -2.68763 D99 0.42912 0.00058 0.00000 0.02277 0.02280 0.45192 D100 2.03884 0.00041 0.00000 0.00619 0.00620 2.04504 D101 1.52019 -0.00041 0.00000 0.00312 0.00308 1.52327 D102 -1.63915 0.00018 0.00000 0.01878 0.01878 -1.62037 D103 -0.02943 0.00001 0.00000 0.00219 0.00219 -0.02725 D104 1.82304 -0.00032 0.00000 0.00229 0.00226 1.82530 D105 -1.33630 0.00026 0.00000 0.01795 0.01796 -1.31834 D106 0.27341 0.00009 0.00000 0.00137 0.00136 0.27478 D107 2.34955 -0.00019 0.00000 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-0.00445 -0.00442 0.00001 D126 -2.15925 -0.00043 0.00000 -0.00839 -0.00835 -2.16760 D127 -1.96102 0.00012 0.00000 -0.00473 -0.00473 -1.96575 D128 2.15848 -0.00033 0.00000 -0.00867 -0.00866 2.14982 D129 -1.59377 0.00007 0.00000 -0.00324 -0.00321 -1.59698 D130 2.52573 -0.00038 0.00000 -0.00718 -0.00715 2.51858 D131 -2.67656 0.00027 0.00000 -0.00299 -0.00302 -2.67958 D132 1.44294 -0.00019 0.00000 -0.00693 -0.00695 1.43599 D133 0.02158 0.00025 0.00000 -0.00478 -0.00476 0.01682 D134 -1.07564 0.00056 0.00000 -0.00699 -0.00696 -1.08260 D135 -3.10598 -0.00021 0.00000 -0.01718 -0.01718 -3.12316 D136 2.07999 0.00010 0.00000 -0.01939 -0.01938 2.06061 D137 0.93998 -0.00013 0.00000 0.00488 0.00485 0.94483 D138 -0.15724 0.00018 0.00000 0.00267 0.00265 -0.15460 D139 -2.13369 0.00053 0.00000 0.00376 0.00376 -2.12993 D140 0.67382 0.00007 0.00000 -0.00509 -0.00508 0.66874 D141 -1.40417 0.00045 0.00000 -0.00043 -0.00040 -1.40457 D142 2.71419 0.00047 0.00000 0.00323 0.00327 2.71746 D143 1.83598 0.00030 0.00000 0.01684 0.01674 1.85272 D144 -1.63970 -0.00016 0.00000 0.00799 0.00790 -1.63180 D145 2.56550 0.00022 0.00000 0.01265 0.01258 2.57808 D146 0.40068 0.00024 0.00000 0.01631 0.01625 0.41693 D147 3.13896 0.00028 0.00000 0.00788 0.00787 -3.13635 D148 -0.33672 -0.00018 0.00000 -0.00097 -0.00096 -0.33768 D149 -2.41470 0.00020 0.00000 0.00370 0.00372 -2.41099 D150 1.70365 0.00022 0.00000 0.00736 0.00739 1.71104 D151 0.07559 -0.00007 0.00000 -0.00501 -0.00505 0.07055 D152 0.46673 0.00000 0.00000 0.00118 0.00116 0.46789 D153 -2.39499 -0.00073 0.00000 -0.00517 -0.00517 -2.40016 D154 -0.31754 0.00000 0.00000 -0.00556 -0.00557 -0.32311 D155 -3.01186 -0.00031 0.00000 -0.00261 -0.00261 -3.01447 D156 -0.93441 0.00042 0.00000 -0.00301 -0.00301 -0.93742 D157 2.39585 0.00076 0.00000 0.00435 0.00434 2.40019 D158 0.31484 -0.00008 0.00000 0.00883 0.00884 0.32367 D159 3.01192 0.00046 0.00000 0.00270 0.00269 3.01461 D160 0.93091 -0.00038 0.00000 0.00718 0.00719 0.93810 D161 -1.03907 0.00021 0.00000 0.00408 0.00401 -1.03505 D162 -1.93248 0.00017 0.00000 0.00364 0.00361 -1.92888 D163 2.59317 -0.00024 0.00000 0.01642 0.01622 2.60938 D164 2.91733 0.00039 0.00000 0.01790 0.01765 2.93498 D165 -1.53476 -0.00016 0.00000 0.00253 0.00235 -1.53241 D166 1.19879 -0.00031 0.00000 0.02174 0.02160 1.22038 D167 0.59151 -0.00003 0.00000 0.00428 0.00427 0.59578 D168 0.91567 0.00060 0.00000 0.00576 0.00570 0.92138 D169 2.74677 0.00005 0.00000 -0.00961 -0.00960 2.73717 D170 -0.80287 -0.00010 0.00000 0.00959 0.00965 -0.79322 D171 -1.56905 -0.00019 0.00000 0.00247 0.00246 -1.56659 D172 -1.24489 0.00044 0.00000 0.00394 0.00390 -1.24099 D173 0.58621 -0.00011 0.00000 -0.01143 -0.01141 0.57480 D174 -2.96343 -0.00026 0.00000 0.00778 0.00784 -2.95559 D175 -0.04036 0.00001 0.00000 0.00295 0.00295 -0.03741 D176 -0.60428 -0.00093 0.00000 0.00495 0.00492 -0.59936 D177 0.33450 0.00084 0.00000 0.00472 0.00467 0.33917 D178 -0.73334 -0.00004 0.00000 -0.00700 -0.00699 -0.74033 D179 -1.29726 -0.00098 0.00000 -0.00501 -0.00502 -1.30228 D180 -0.35848 0.00079 0.00000 -0.00524 -0.00527 -0.36375 D181 -2.75746 0.00013 0.00000 -0.00825 -0.00823 -2.76569 D182 2.96181 -0.00081 0.00000 -0.00626 -0.00625 2.95555 D183 -2.38260 0.00096 0.00000 -0.00649 -0.00651 -2.38911 D184 1.45963 0.00024 0.00000 -0.00287 -0.00285 1.45679 D185 0.89571 -0.00070 0.00000 -0.00087 -0.00087 0.89484 D186 1.83449 0.00107 0.00000 -0.00110 -0.00113 1.83336 D187 0.00048 0.00001 0.00000 -0.00061 -0.00060 -0.00012 D188 -0.75960 0.00033 0.00000 -0.00177 -0.00175 -0.76135 D189 -2.85970 0.00017 0.00000 0.00960 0.00962 -2.85008 D190 1.40117 0.00031 0.00000 0.00197 0.00196 1.40313 D191 0.75036 -0.00027 0.00000 0.00892 0.00889 0.75924 D192 -0.00972 0.00005 0.00000 0.00776 0.00774 -0.00198 D193 -2.10982 -0.00011 0.00000 0.01913 0.01911 -2.09071 D194 2.15104 0.00003 0.00000 0.01150 0.01145 2.16249 D195 2.85250 -0.00018 0.00000 -0.00375 -0.00363 2.84887 D196 2.09242 0.00014 0.00000 -0.00491 -0.00478 2.08764 D197 -0.00768 -0.00002 0.00000 0.00646 0.00660 -0.00108 D198 -2.03000 0.00011 0.00000 -0.00117 -0.00106 -2.03106 D199 -1.40735 -0.00029 0.00000 0.00278 0.00278 -1.40457 D200 -2.16743 0.00003 0.00000 0.00162 0.00163 -2.16579 D201 2.01566 -0.00013 0.00000 0.01299 0.01301 2.02867 D202 -0.00666 0.00001 0.00000 0.00536 0.00535 -0.00132 D203 1.09925 -0.00002 0.00000 -0.00262 -0.00261 1.09665 D204 -1.85164 -0.00025 0.00000 -0.01914 -0.01906 -1.87070 D205 -0.60868 0.00018 0.00000 0.00899 0.00898 -0.59970 D206 2.72361 -0.00004 0.00000 -0.00753 -0.00747 2.71614 D207 2.96137 0.00021 0.00000 -0.01256 -0.01257 2.94880 D208 0.01048 -0.00002 0.00000 -0.02909 -0.02903 -0.01855 D209 -0.00238 -0.00002 0.00000 0.00240 0.00238 -0.00001 D210 -0.34416 -0.00006 0.00000 0.00364 0.00367 -0.34049 D211 0.86861 -0.00027 0.00000 0.00472 0.00470 0.87331 D212 -2.08566 -0.00044 0.00000 -0.00902 -0.00908 -2.09474 D213 0.34091 0.00003 0.00000 -0.00016 -0.00019 0.34073 D214 -0.00086 -0.00001 0.00000 0.00107 0.00110 0.00024 D215 1.21191 -0.00022 0.00000 0.00216 0.00213 1.21405 D216 -1.74236 -0.00039 0.00000 -0.01158 -0.01165 -1.75401 D217 -0.86701 0.00023 0.00000 -0.00606 -0.00604 -0.87305 D218 -1.20879 0.00019 0.00000 -0.00483 -0.00475 -1.21354 D219 0.00398 -0.00002 0.00000 -0.00374 -0.00372 0.00027 D220 -2.95029 -0.00020 0.00000 -0.01748 -0.01750 -2.96779 D221 2.08558 0.00040 0.00000 0.00923 0.00926 2.09485 D222 1.74381 0.00036 0.00000 0.01047 0.01055 1.75436 D223 2.95658 0.00015 0.00000 0.01155 0.01159 2.96817 D224 0.00231 -0.00003 0.00000 -0.00219 -0.00219 0.00011 D225 -1.09209 -0.00005 0.00000 -0.00392 -0.00392 -1.09600 D226 -2.94720 -0.00031 0.00000 -0.00058 -0.00056 -2.94776 D227 0.59800 -0.00009 0.00000 0.00023 0.00021 0.59821 D228 1.86037 0.00017 0.00000 0.01115 0.01109 1.87147 D229 0.00526 -0.00009 0.00000 0.01449 0.01445 0.01971 D230 -2.73272 0.00013 0.00000 0.01530 0.01522 -2.71750 D231 1.56527 0.00022 0.00000 0.00291 0.00291 1.56818 D232 -2.59766 0.00025 0.00000 -0.01009 -0.01012 -2.60777 D233 -0.59675 0.00005 0.00000 0.00288 0.00290 -0.59384 D234 1.24136 -0.00038 0.00000 0.00189 0.00189 1.24325 D235 -2.92156 -0.00035 0.00000 -0.01111 -0.01114 -2.93270 D236 -0.92065 -0.00055 0.00000 0.00186 0.00188 -0.91877 D237 -0.56923 0.00000 0.00000 -0.00231 -0.00228 -0.57151 D238 1.55103 0.00004 0.00000 -0.01530 -0.01531 1.53572 D239 -2.73125 -0.00016 0.00000 -0.00234 -0.00228 -2.73354 D240 2.95688 0.00033 0.00000 -0.00030 -0.00030 2.95658 D241 -1.20605 0.00036 0.00000 -0.01330 -0.01333 -1.21938 D242 0.79486 0.00016 0.00000 -0.00033 -0.00030 0.79455 D243 0.04062 0.00001 0.00000 -0.00420 -0.00420 0.03642 D244 0.60495 0.00098 0.00000 -0.00566 -0.00567 0.59928 D245 -0.33498 -0.00086 0.00000 -0.00657 -0.00654 -0.34152 D246 -1.44930 -0.00029 0.00000 -0.00880 -0.00878 -1.45808 D247 -0.88497 0.00068 0.00000 -0.01026 -0.01025 -0.89522 D248 -1.82490 -0.00115 0.00000 -0.01117 -0.01112 -1.83602 D249 0.74514 0.00001 0.00000 -0.00587 -0.00588 0.73926 D250 1.30948 0.00098 0.00000 -0.00733 -0.00735 1.30212 D251 0.36955 -0.00086 0.00000 -0.00823 -0.00823 0.36132 D252 2.76789 -0.00010 0.00000 -0.00394 -0.00387 2.76402 D253 -2.95096 0.00087 0.00000 -0.00540 -0.00534 -2.95630 D254 2.39229 -0.00097 0.00000 -0.00631 -0.00621 2.38608 Item Value Threshold Converged? Maximum Force 0.007334 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.042867 0.001800 NO RMS Displacement 0.006934 0.001200 NO Predicted change in Energy=-4.065853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422988 1.142162 -0.238272 2 6 0 -0.291236 0.705279 -1.100315 3 6 0 -0.293273 -0.704567 -1.099928 4 6 0 -1.426606 -1.137455 -0.237738 5 8 0 -2.076323 0.003537 0.275217 6 1 0 0.070957 1.348632 -1.905799 7 1 0 0.067285 -1.349104 -1.905110 8 8 0 -1.888637 -2.215720 0.099399 9 8 0 -1.881617 2.222064 0.098206 10 6 0 0.963134 -0.762236 1.439662 11 6 0 1.366099 -1.357299 0.134710 12 6 0 2.302708 -0.702446 -0.663851 13 6 0 2.305468 0.694867 -0.664094 14 6 0 1.371718 1.353752 0.134443 15 1 0 1.689413 -1.132288 2.216667 16 1 0 1.204995 -2.442836 0.031242 17 1 0 2.905590 -1.260346 -1.394829 18 1 0 2.910509 1.249986 -1.395386 19 1 0 1.214263 2.439790 0.029866 20 1 0 -0.048298 -1.145912 1.744915 21 6 0 0.964833 0.760348 1.439072 22 1 0 1.690963 1.129957 2.216431 23 1 0 -0.046510 1.145568 1.742806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488237 0.000000 3 C 2.330047 1.409848 0.000000 4 C 2.279620 2.329972 1.488357 0.000000 5 O 1.409604 2.360311 2.360445 1.409651 0.000000 6 H 2.248366 1.092653 2.235558 3.347499 3.343191 7 H 3.347487 2.235334 1.092588 2.248696 3.343429 8 O 3.406790 3.538819 2.503429 1.220570 2.234107 9 O 1.220551 2.503279 3.538860 3.406796 2.234078 10 C 3.483643 3.190381 2.833973 2.943691 3.343746 11 C 3.763698 2.919978 2.168848 2.825995 3.704306 12 C 4.179056 2.983410 2.632353 3.778702 4.533892 13 C 3.779257 2.633110 2.983592 4.179421 4.534351 14 C 2.827378 2.170382 2.921051 3.765002 3.705655 15 H 4.570217 4.278083 3.887645 3.966573 4.386353 16 H 4.453217 3.664663 2.558501 2.949863 4.100160 17 H 5.083922 3.764321 3.260150 4.485742 5.404249 18 H 4.486618 3.261126 3.764544 5.084347 5.404909 19 H 2.951411 2.559759 3.665526 4.454489 4.101644 20 H 3.325370 3.403126 2.889279 2.414688 2.755745 21 C 2.942950 2.833590 3.189879 3.483149 3.343045 22 H 3.965149 3.887193 4.277956 4.569829 4.385154 23 H 2.412338 2.887401 3.400740 3.322561 2.752853 6 7 8 9 10 6 H 0.000000 7 H 2.697738 0.000000 8 O 4.534913 2.931674 0.000000 9 O 2.931121 4.534835 4.437789 0.000000 10 C 4.055102 3.512045 3.470089 4.335684 0.000000 11 C 3.628103 2.418233 3.366220 4.833304 1.489759 12 C 3.275678 2.637424 4.521054 5.161595 2.494555 13 C 2.638613 3.275271 5.161875 4.521627 2.889775 14 C 2.419626 3.628601 4.834487 3.367412 2.519512 15 H 5.076326 4.434789 4.296404 5.337772 1.126124 16 H 4.406063 2.498017 3.102706 5.594010 2.206029 17 H 3.886258 2.885176 5.111758 6.105218 3.472117 18 H 2.886746 3.885744 6.105514 5.112751 3.984822 19 H 2.498915 4.406292 5.595230 3.104279 3.507643 20 H 4.423199 3.657503 2.690550 4.173245 1.124003 21 C 3.511874 4.054495 4.335204 3.469411 1.522584 22 H 4.434526 5.076335 5.337501 4.294520 2.171059 23 H 3.656139 4.420818 4.170429 2.689084 2.179677 11 12 13 14 15 11 C 0.000000 12 C 1.394192 0.000000 13 C 2.394136 1.397316 0.000000 14 C 2.711056 2.394152 1.394159 0.000000 15 H 2.118893 2.976286 3.466526 3.258371 0.000000 16 H 1.102293 2.171885 3.397015 3.801647 2.593893 17 H 2.172309 1.099568 2.171861 3.394841 3.812924 18 H 3.394751 2.171763 1.099555 2.172331 4.495913 19 H 3.801569 3.396999 2.171880 1.102364 4.215163 20 H 2.153593 3.395003 3.838230 3.295207 1.800659 21 C 2.519286 2.889976 2.494974 1.489880 2.170654 22 H 3.259685 3.468135 2.977305 2.118178 2.262246 23 H 3.293293 3.837445 3.395305 2.154424 2.902861 16 17 18 19 20 16 H 0.000000 17 H 2.514753 0.000000 18 H 4.310566 2.510337 0.000000 19 H 4.882634 4.310609 2.514802 0.000000 20 H 2.487857 4.312371 4.935217 4.170457 0.000000 21 C 3.507143 3.985065 3.472687 2.206491 2.180321 22 H 4.216168 4.497786 3.814044 2.593062 2.902919 23 H 4.168017 4.934377 4.313133 2.489723 2.291483 21 22 23 21 C 0.000000 22 H 1.126127 0.000000 23 H 1.124039 1.800937 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 -1.423728 1.139950 -0.239135 2 6 0 -0.290832 0.704908 -1.100607 3 6 0 -0.290805 -0.704940 -1.100520 4 6 0 -1.424008 -1.139670 -0.239088 5 8 0 -2.075696 0.000260 0.273728 6 1 0 0.070892 1.348962 -1.905742 7 1 0 0.071168 -1.348776 -1.905628 8 8 0 -1.884659 -2.218682 0.097549 9 8 0 -1.884134 2.219107 0.097303 10 6 0 0.964195 -0.761311 1.439794 11 6 0 1.368796 -1.355505 0.134952 12 6 0 2.304914 -0.699112 -0.662920 13 6 0 2.305629 0.698204 -0.662864 14 6 0 1.370446 1.355550 0.135264 15 1 0 1.690559 -1.130465 2.217146 16 1 0 1.209342 -2.441255 0.031159 17 1 0 2.909040 -1.255973 -1.393663 18 1 0 2.910285 1.254363 -1.393684 19 1 0 1.211464 2.441379 0.030826 20 1 0 -0.046853 -1.146533 1.744372 21 6 0 0.963666 0.761273 1.439529 22 1 0 1.688798 1.131780 2.217392 23 1 0 -0.048418 1.144949 1.742751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197061 0.8819372 0.6760809 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 470.6404970441 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) = -0.504124610604E-01 A.U. after 14 cycles Convg = 0.5674D-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 -0.000008226 -0.000002859 -0.000100687 2 6 -0.000209360 0.000028588 -0.000109010 3 6 -0.000270330 0.000058382 -0.000035486 4 6 -0.000011217 -0.000013088 -0.000039065 5 8 -0.000055609 -0.000052391 -0.000038077 6 1 -0.000190459 -0.000184112 -0.000121190 7 1 -0.000234530 0.000130379 -0.000183065 8 8 0.000018159 0.000100388 -0.000049315 9 8 -0.000012533 -0.000041241 -0.000016833 10 6 -0.000007823 0.000329474 -0.000081363 11 6 0.000521653 -0.000102133 0.000366839 12 6 -0.000098119 0.000342926 -0.000159778 13 6 -0.000137396 -0.000327684 -0.000086267 14 6 0.000290008 0.000007787 0.000284382 15 1 0.000002549 -0.000001818 -0.000067947 16 1 0.000001282 -0.000012765 0.000037092 17 1 0.000144217 0.000099751 0.000124769 18 1 0.000150653 -0.000081131 0.000133910 19 1 0.000014167 -0.000056137 0.000086175 20 1 0.000000565 0.000042495 0.000119730 21 6 0.000053489 -0.000265261 -0.000151096 22 1 -0.000037072 -0.000057501 0.000001855 23 1 0.000075933 0.000057950 0.000084426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521653 RMS 0.000151629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404522 RMS 0.000038286 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 --- -0.03048 0.00214 0.00767 0.00787 0.00904 Eigenvalues --- 0.01490 0.01534 0.01565 0.01881 0.02175 Eigenvalues --- 0.02279 0.02544 0.02860 0.02919 0.03044 Eigenvalues --- 0.03120 0.03264 0.03442 0.03598 0.03648 Eigenvalues --- 0.04075 0.04403 0.04425 0.04973 0.05081 Eigenvalues --- 0.05221 0.05658 0.05698 0.05981 0.06169 Eigenvalues --- 0.06792 0.07059 0.07373 0.07404 0.09028 Eigenvalues --- 0.09132 0.10838 0.11631 0.11830 0.13074 Eigenvalues --- 0.13759 0.14801 0.16842 0.19988 0.21372 Eigenvalues --- 0.23115 0.24161 0.24741 0.25659 0.26064 Eigenvalues --- 0.26980 0.28581 0.29548 0.30918 0.30929 Eigenvalues --- 0.32142 0.33497 0.33727 0.33749 0.36867 Eigenvalues --- 0.45583 0.76790 0.78244 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R20 R10 1 0.34646 0.27055 0.23836 0.19450 0.17284 R14 R26 R4 R11 D37 1 0.16956 0.16403 0.14519 0.14272 0.12651 RFO step: Lambda0=1.427883983D-06 Lambda=-1.18685864D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098532 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81236 -0.00007 0.00000 0.00004 0.00004 2.81240 R2 2.66377 -0.00003 0.00000 0.00017 0.00017 2.66394 R3 2.30651 -0.00003 0.00000 0.00009 0.00009 2.30660 R4 5.34297 0.00003 0.00000 0.00078 0.00078 5.34375 R5 4.55866 0.00004 0.00000 0.00411 0.00411 4.56277 R6 2.66423 -0.00018 0.00000 0.00066 0.00066 2.66489 R7 2.06482 -0.00010 0.00000 -0.00006 -0.00006 2.06476 R8 4.97586 0.00005 0.00000 0.00280 0.00280 4.97866 R9 4.10143 0.00008 0.00000 -0.00035 -0.00035 4.10108 R10 4.83724 0.00003 0.00000 -0.00081 -0.00081 4.83643 R11 5.35471 0.00001 0.00000 0.00114 0.00114 5.35585 R12 2.81259 -0.00007 0.00000 -0.00011 -0.00011 2.81248 R13 2.06469 -0.00005 0.00000 0.00004 0.00004 2.06473 R14 5.35543 0.00002 0.00000 0.00175 0.00175 5.35718 R15 4.09853 0.00011 0.00000 0.00174 0.00174 4.10027 R16 4.97443 0.00007 0.00000 0.00374 0.00373 4.97816 R17 4.83487 0.00007 0.00000 0.00124 0.00124 4.83611 R18 2.66385 -0.00005 0.00000 0.00017 0.00017 2.66402 R19 2.30654 -0.00009 0.00000 0.00003 0.00003 2.30657 R20 5.34036 0.00006 0.00000 0.00232 0.00232 5.34268 R21 4.56310 0.00004 0.00000 0.00394 0.00394 4.56704 R22 5.20760 0.00000 0.00000 0.00472 0.00472 5.21232 R23 5.20214 0.00002 0.00000 0.00487 0.00487 5.20701 R24 4.98626 0.00009 0.00000 0.01004 0.01004 4.99630 R25 4.57243 0.00010 0.00000 0.00764 0.00764 4.58007 R26 4.56980 0.00013 0.00000 0.00842 0.00842 4.57822 R27 4.98401 0.00011 0.00000 0.01005 0.01006 4.99406 R28 5.08440 0.00001 0.00000 0.00297 0.00297 5.08737 R29 5.08163 0.00003 0.00000 0.00316 0.00316 5.08479 R30 2.81524 -0.00006 0.00000 -0.00023 -0.00023 2.81501 R31 2.12807 -0.00004 0.00000 -0.00020 -0.00020 2.12787 R32 2.12406 0.00003 0.00000 0.00002 0.00002 2.12408 R33 2.87727 -0.00029 0.00000 -0.00086 -0.00086 2.87641 R34 2.63464 -0.00004 0.00000 0.00048 0.00048 2.63512 R35 2.08303 0.00000 0.00000 -0.00005 -0.00005 2.08298 R36 2.64054 -0.00040 0.00000 -0.00178 -0.00178 2.63877 R37 2.07788 -0.00005 0.00000 -0.00018 -0.00018 2.07770 R38 2.63458 -0.00005 0.00000 0.00049 0.00049 2.63507 R39 2.07786 -0.00005 0.00000 -0.00017 -0.00017 2.07769 R40 2.08317 -0.00004 0.00000 -0.00019 -0.00019 2.08298 R41 2.81546 -0.00010 0.00000 -0.00044 -0.00044 2.81503 R42 2.12807 -0.00004 0.00000 -0.00018 -0.00018 2.12789 R43 2.12413 0.00002 0.00000 -0.00008 -0.00008 2.12404 A1 1.90323 -0.00001 0.00000 0.00005 0.00005 1.90328 A2 2.35345 0.00001 0.00000 -0.00009 -0.00009 2.35335 A3 1.61299 0.00000 0.00000 -0.00063 -0.00063 1.61235 A4 2.02651 0.00000 0.00000 0.00005 0.00005 2.02655 A5 2.06072 -0.00002 0.00000 0.00013 0.00013 2.06086 A6 1.84301 0.00001 0.00000 -0.00021 -0.00021 1.84280 A7 0.83339 -0.00002 0.00000 -0.00036 -0.00036 0.83303 A8 1.86743 0.00002 0.00000 -0.00011 -0.00011 1.86731 A9 2.10161 0.00001 0.00000 -0.00038 -0.00039 2.10122 A10 2.28518 -0.00001 0.00000 0.00019 0.00019 2.28537 A11 1.56340 0.00000 0.00000 0.00055 0.00055 1.56395 A12 1.38197 0.00002 0.00000 0.00069 0.00069 1.38266 A13 2.20121 -0.00004 0.00000 -0.00197 -0.00197 2.19924 A14 1.56822 -0.00003 0.00000 -0.00017 -0.00017 1.56805 A15 1.87521 -0.00003 0.00000 -0.00022 -0.00022 1.87498 A16 2.31629 -0.00004 0.00000 -0.00017 -0.00017 2.31612 A17 1.59063 -0.00001 0.00000 -0.00008 -0.00008 1.59055 A18 1.29901 0.00005 0.00000 0.00406 0.00407 1.30308 A19 2.09701 0.00002 0.00000 0.00404 0.00405 2.10105 A20 0.86259 -0.00002 0.00000 -0.00020 -0.00020 0.86238 A21 0.94525 -0.00003 0.00000 -0.00060 -0.00060 0.94465 A22 0.83719 -0.00003 0.00000 -0.00012 -0.00012 0.83707 A23 1.86723 0.00002 0.00000 0.00000 0.00000 1.86722 A24 2.20091 -0.00003 0.00000 -0.00173 -0.00173 2.19918 A25 1.59075 -0.00001 0.00000 -0.00022 -0.00022 1.59054 A26 1.87550 -0.00002 0.00000 -0.00039 -0.00039 1.87511 A27 1.56861 -0.00002 0.00000 -0.00032 -0.00032 1.56829 A28 2.31677 -0.00003 0.00000 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0.00043 2.02243 A66 2.10248 0.00002 0.00000 -0.00012 -0.00012 2.10236 A67 1.57352 0.00001 0.00000 -0.00004 -0.00004 1.57349 A68 2.01548 0.00004 0.00000 0.00261 0.00261 2.01809 A69 1.82015 -0.00001 0.00000 -0.00113 -0.00113 1.81902 A70 1.59824 0.00006 0.00000 0.00313 0.00313 1.60138 A71 2.06136 0.00002 0.00000 -0.00003 -0.00003 2.06134 A72 2.10691 0.00003 0.00000 0.00004 0.00004 2.10694 A73 2.10155 -0.00004 0.00000 0.00039 0.00039 2.10194 A74 1.57283 0.00003 0.00000 0.00052 0.00052 1.57335 A75 2.01581 0.00003 0.00000 0.00240 0.00240 2.01821 A76 1.81953 0.00000 0.00000 -0.00067 -0.00067 1.81886 A77 1.59872 0.00006 0.00000 0.00289 0.00289 1.60161 A78 2.06142 0.00003 0.00000 0.00003 0.00003 2.06145 A79 2.10141 -0.00004 0.00000 0.00046 0.00045 2.10186 A80 2.10701 0.00003 0.00000 -0.00009 -0.00009 2.10692 A81 0.87280 -0.00004 0.00000 -0.00067 -0.00067 0.87212 A82 2.15453 -0.00001 0.00000 0.00114 0.00114 2.15567 A83 1.49075 -0.00001 0.00000 0.00000 0.00000 1.49075 A84 1.38542 0.00002 0.00000 0.00087 0.00087 1.38629 A85 1.41548 0.00002 0.00000 0.00036 0.00036 1.41584 A86 2.20273 -0.00003 0.00000 0.00004 0.00004 2.20276 A87 2.10242 0.00001 0.00000 -0.00022 -0.00023 2.10219 A88 2.09005 0.00000 0.00000 -0.00080 -0.00080 2.08925 A89 2.02245 -0.00001 0.00000 0.00027 0.00027 2.02272 A90 1.86445 -0.00001 0.00000 -0.00037 -0.00037 1.86408 A91 0.84504 -0.00003 0.00000 -0.00065 -0.00065 0.84439 A92 1.95520 0.00000 0.00000 -0.00017 -0.00017 1.95502 A93 2.19584 -0.00002 0.00000 -0.00064 -0.00064 2.19520 A94 1.55121 0.00001 0.00000 0.00030 0.00030 1.55151 A95 2.71608 0.00002 0.00000 -0.00033 -0.00033 2.71576 A96 1.42021 -0.00001 0.00000 0.00050 0.00050 1.42071 A97 1.98115 0.00000 0.00000 -0.00007 -0.00007 1.98108 A98 1.90569 -0.00003 0.00000 -0.00037 -0.00037 1.90532 A99 1.91942 0.00002 0.00000 0.00008 0.00008 1.91950 A100 1.87302 0.00000 0.00000 0.00009 0.00009 1.87311 A101 1.92393 0.00000 0.00000 0.00019 0.00019 1.92412 A102 1.85578 0.00000 0.00000 0.00007 0.00007 1.85585 A103 1.86607 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0.00000 0.00014 0.00014 -0.00094 D198 -2.03106 -0.00002 0.00000 0.00022 0.00022 -2.03084 D199 -1.40457 0.00001 0.00000 -0.00036 -0.00036 -1.40493 D200 -2.16579 -0.00002 0.00000 0.00001 0.00001 -2.16578 D201 2.02867 0.00000 0.00000 0.00020 0.00020 2.02886 D202 -0.00132 0.00000 0.00000 0.00028 0.00028 -0.00104 D203 1.09665 0.00002 0.00000 -0.00070 -0.00070 1.09595 D204 -1.87070 -0.00004 0.00000 -0.00335 -0.00334 -1.87404 D205 -0.59970 0.00004 0.00000 -0.00113 -0.00113 -0.60082 D206 2.71614 -0.00002 0.00000 -0.00377 -0.00377 2.71237 D207 2.94880 0.00000 0.00000 -0.00014 -0.00014 2.94866 D208 -0.01855 -0.00006 0.00000 -0.00279 -0.00279 -0.02134 D209 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D210 -0.34049 0.00001 0.00000 -0.00013 -0.00013 -0.34062 D211 0.87331 0.00002 0.00000 -0.00087 -0.00087 0.87244 D212 -2.09474 -0.00005 0.00000 -0.00338 -0.00338 -2.09812 D213 0.34073 -0.00001 0.00000 0.00007 0.00007 0.34079 D214 0.00024 0.00000 0.00000 -0.00009 -0.00009 0.00015 D215 1.21405 0.00001 0.00000 -0.00083 -0.00083 1.21321 D216 -1.75401 -0.00006 0.00000 -0.00334 -0.00334 -1.75735 D217 -0.87305 -0.00003 0.00000 0.00069 0.00069 -0.87236 D218 -1.21354 -0.00002 0.00000 0.00053 0.00053 -1.21301 D219 0.00027 -0.00001 0.00000 -0.00021 -0.00021 0.00006 D220 -2.96779 -0.00008 0.00000 -0.00272 -0.00272 -2.97051 D221 2.09485 0.00004 0.00000 0.00330 0.00329 2.09814 D222 1.75436 0.00005 0.00000 0.00313 0.00314 1.75750 D223 2.96817 0.00007 0.00000 0.00240 0.00240 2.97056 D224 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D225 -1.09600 -0.00003 0.00000 0.00035 0.00035 -1.09566 D226 -2.94776 -0.00002 0.00000 -0.00037 -0.00037 -2.94813 D227 0.59821 -0.00002 0.00000 0.00170 0.00170 0.59991 D228 1.87147 0.00003 0.00000 0.00292 0.00292 1.87439 D229 0.01971 0.00004 0.00000 0.00220 0.00220 0.02191 D230 -2.71750 0.00004 0.00000 0.00427 0.00427 -2.71323 D231 1.56818 0.00002 0.00000 -0.00001 -0.00001 1.56817 D232 -2.60777 -0.00002 0.00000 -0.00045 -0.00045 -2.60822 D233 -0.59384 -0.00001 0.00000 -0.00021 -0.00021 -0.59405 D234 1.24325 0.00002 0.00000 -0.00036 -0.00036 1.24289 D235 -2.93270 -0.00002 0.00000 -0.00080 -0.00080 -2.93350 D236 -0.91877 -0.00001 0.00000 -0.00056 -0.00056 -0.91933 D237 -0.57151 0.00003 0.00000 -0.00170 -0.00170 -0.57321 D238 1.53572 -0.00001 0.00000 -0.00214 -0.00214 1.53358 D239 -2.73354 0.00000 0.00000 -0.00190 -0.00190 -2.73544 D240 2.95658 0.00002 0.00000 0.00037 0.00037 2.95695 D241 -1.21938 -0.00002 0.00000 -0.00007 -0.00007 -1.21944 D242 0.79455 -0.00001 0.00000 0.00017 0.00017 0.79472 D243 0.03642 0.00000 0.00000 -0.00002 -0.00002 0.03640 D244 0.59928 -0.00001 0.00000 -0.00070 -0.00069 0.59859 D245 -0.34152 0.00001 0.00000 0.00036 0.00036 -0.34116 D246 -1.45808 -0.00001 0.00000 -0.00052 -0.00052 -1.45860 D247 -0.89522 -0.00002 0.00000 -0.00119 -0.00119 -0.89641 D248 -1.83602 0.00001 0.00000 -0.00013 -0.00013 -1.83615 D249 0.73926 0.00001 0.00000 -0.00041 -0.00041 0.73885 D250 1.30212 0.00000 0.00000 -0.00108 -0.00108 1.30104 D251 0.36132 0.00002 0.00000 -0.00003 -0.00003 0.36129 D252 2.76402 0.00002 0.00000 -0.00016 -0.00016 2.76386 D253 -2.95630 0.00001 0.00000 -0.00084 -0.00084 -2.95714 D254 2.38608 0.00003 0.00000 0.00022 0.00022 2.38630 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007497 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-5.225510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423960 1.142387 -0.238574 2 6 0 -0.291974 0.705578 -1.100388 3 6 0 -0.294200 -0.704617 -1.100120 4 6 0 -1.427610 -1.137403 -0.238079 5 8 0 -2.077741 0.003676 0.274403 6 1 0 0.066990 1.347197 -1.908654 7 1 0 0.063500 -1.347614 -1.907831 8 8 0 -1.889268 -2.215667 0.099629 9 8 0 -1.882115 2.222363 0.098491 10 6 0 0.963848 -0.762077 1.439697 11 6 0 1.366297 -1.357148 0.134728 12 6 0 2.303643 -0.702041 -0.663203 13 6 0 2.306115 0.694331 -0.663486 14 6 0 1.371218 1.353203 0.134170 15 1 0 1.690770 -1.131873 2.216072 16 1 0 1.205481 -2.442674 0.030991 17 1 0 2.908974 -1.260165 -1.391839 18 1 0 2.913442 1.249935 -1.392378 19 1 0 1.214110 2.439175 0.029447 20 1 0 -0.047423 -1.145524 1.745810 21 6 0 0.965468 0.760052 1.439005 22 1 0 1.692379 1.129328 2.215651 23 1 0 -0.045499 1.145309 1.743776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488260 0.000000 3 C 2.330246 1.410197 0.000000 4 C 2.279793 2.330198 1.488300 0.000000 5 O 1.409694 2.360441 2.360511 1.409741 0.000000 6 H 2.248121 1.092623 2.234754 3.346325 3.342254 7 H 3.346500 2.234709 1.092608 2.248482 3.342611 8 O 3.406967 3.539077 2.503380 1.220585 2.234178 9 O 1.220601 2.503297 3.539118 3.407034 2.234230 10 C 3.484997 3.191102 2.834900 2.945313 3.345975 11 C 3.764647 2.920653 2.169769 2.827223 3.705773 12 C 4.180580 2.984920 2.634329 3.780545 4.535820 13 C 3.780841 2.634591 2.984852 4.180540 4.535948 14 C 2.827791 2.170197 2.920909 3.764986 3.706238 15 H 4.571552 4.278598 3.888416 3.968271 4.388761 16 H 4.454132 3.665226 2.559159 2.951152 4.101637 17 H 5.086904 3.767645 3.264055 4.489119 5.407493 18 H 4.489530 3.264394 3.767579 5.086897 5.407701 19 H 2.951763 2.559331 3.665290 4.454454 4.102187 20 H 3.326736 3.404002 2.890436 2.416774 2.758241 21 C 2.944456 2.834192 3.190482 3.484217 3.345075 22 H 3.966732 3.887588 4.278340 4.570908 4.387408 23 H 2.414514 2.888492 3.401739 3.323967 2.755430 6 7 8 9 10 6 H 0.000000 7 H 2.694814 0.000000 8 O 4.533669 2.932016 0.000000 9 O 2.931477 4.533816 4.438036 0.000000 10 C 4.057690 3.515597 3.471163 4.336498 0.000000 11 C 3.630027 2.422689 3.367045 4.833880 1.489637 12 C 3.279198 2.642745 4.522552 5.162643 2.494162 13 C 2.643928 3.278300 5.162525 4.522915 2.888976 14 C 2.423669 3.629643 4.834128 3.367623 2.518881 15 H 5.078957 4.438595 4.297744 5.338590 1.126020 16 H 4.406984 2.502460 3.103822 5.594674 2.206183 17 H 3.891311 2.893202 5.114741 6.107668 3.471196 18 H 2.894527 3.890388 6.107577 5.115239 3.983686 19 H 2.502905 4.406441 5.594947 3.104574 3.507058 20 H 4.425139 3.660907 2.692120 4.174017 1.124013 21 C 3.515512 4.056737 4.335706 3.470455 1.522130 22 H 4.438384 5.078543 5.338046 4.295824 2.170318 23 H 3.659735 4.422758 4.171195 2.690756 2.179305 11 12 13 14 15 11 C 0.000000 12 C 1.394445 0.000000 13 C 2.393526 1.396374 0.000000 14 C 2.710355 2.393585 1.394417 0.000000 15 H 2.118495 2.974994 3.464898 3.257611 0.000000 16 H 1.102266 2.172019 3.396246 3.800894 2.593894 17 H 2.172479 1.099471 2.171172 3.394567 3.810183 18 H 3.394494 2.171120 1.099466 2.172433 4.493199 19 H 3.800831 3.396187 2.171892 1.102264 4.214370 20 H 2.153828 3.395222 3.837826 3.294474 1.800735 21 C 2.518797 2.889240 2.494418 1.489650 2.170086 22 H 3.258701 3.466318 2.975790 2.117978 2.261202 23 H 3.293098 3.837281 3.395347 2.154330 2.902284 16 17 18 19 20 16 H 0.000000 17 H 2.514887 0.000000 18 H 4.310275 2.510104 0.000000 19 H 4.881857 4.310189 2.514678 0.000000 20 H 2.488568 4.312570 4.934892 4.169824 0.000000 21 C 3.506788 3.983988 3.471500 2.206385 2.179747 22 H 4.215331 4.494860 3.810960 2.593055 2.902174 23 H 4.167998 4.934298 4.312973 2.489905 2.290835 21 22 23 21 C 0.000000 22 H 1.126031 0.000000 23 H 1.123995 1.800873 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 -1.424879 1.139758 -0.238745 2 6 0 -0.291995 0.705158 -1.100496 3 6 0 -0.291760 -0.705039 -1.100610 4 6 0 -1.424551 -1.140035 -0.238867 5 8 0 -2.076754 -0.000231 0.273820 6 1 0 0.065977 1.347622 -1.908531 7 1 0 0.067189 -1.347192 -1.908438 8 8 0 -1.884380 -2.219194 0.098477 9 8 0 -1.884971 2.218841 0.098539 10 6 0 0.965982 -0.760991 1.439392 11 6 0 1.369676 -1.355006 0.134327 12 6 0 2.306004 -0.698049 -0.663278 13 6 0 2.306039 0.698326 -0.663183 14 6 0 1.369867 1.355350 0.134502 15 1 0 1.693424 -1.129728 2.215783 16 1 0 1.210771 -2.440782 0.030270 17 1 0 2.912424 -1.254918 -1.391968 18 1 0 2.912512 1.255186 -1.391827 19 1 0 1.210881 2.441075 0.030047 20 1 0 -0.044667 -1.146284 1.745241 21 6 0 0.964946 0.761138 1.439112 22 1 0 1.691088 1.131473 2.215974 23 1 0 -0.046740 1.144549 1.743826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198456 0.8813556 0.6757595 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 470.5951926857 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) = -0.504183423484E-01 A.U. after 12 cycles Convg = 0.6153D-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 0.000016185 -0.000004009 0.000026293 2 6 -0.000032417 0.000049067 0.000073494 3 6 -0.000022713 -0.000024585 0.000147960 4 6 0.000034576 0.000034402 0.000039143 5 8 0.000042642 -0.000018261 -0.000085033 6 1 -0.000007953 -0.000061748 0.000000762 7 1 -0.000071138 0.000046644 -0.000025559 8 8 0.000007401 0.000135621 -0.000059929 9 8 0.000001747 -0.000158185 -0.000054664 10 6 -0.000136409 0.000064996 -0.000037629 11 6 0.000084937 -0.000159984 0.000005362 12 6 -0.000036132 -0.000292312 -0.000158284 13 6 -0.000024205 0.000292048 -0.000136908 14 6 -0.000066231 0.000116045 -0.000077899 15 1 0.000032596 -0.000064242 0.000011592 16 1 -0.000016239 -0.000009142 0.000039682 17 1 0.000115858 0.000036640 0.000019187 18 1 0.000123477 -0.000028937 0.000022868 19 1 -0.000012762 0.000008313 0.000074688 20 1 -0.000001514 -0.000013847 0.000078656 21 6 -0.000064674 -0.000063240 -0.000030862 22 1 0.000006192 0.000025747 0.000059332 23 1 0.000026778 0.000088969 0.000067747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292312 RMS 0.000083678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228914 RMS 0.000023668 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03081 0.00127 0.00735 0.00789 0.00807 Eigenvalues --- 0.01459 0.01494 0.01562 0.01882 0.02136 Eigenvalues --- 0.02271 0.02543 0.02859 0.02910 0.03045 Eigenvalues --- 0.03118 0.03261 0.03439 0.03597 0.03643 Eigenvalues --- 0.04074 0.04399 0.04403 0.04967 0.05075 Eigenvalues --- 0.05217 0.05657 0.05698 0.05963 0.06147 Eigenvalues --- 0.06794 0.07057 0.07353 0.07399 0.09027 Eigenvalues --- 0.09133 0.10842 0.11626 0.11833 0.13077 Eigenvalues --- 0.13765 0.14805 0.16866 0.20006 0.21374 Eigenvalues --- 0.23115 0.24184 0.24743 0.25684 0.26076 Eigenvalues --- 0.26965 0.28574 0.29608 0.30918 0.30930 Eigenvalues --- 0.32308 0.33504 0.33727 0.33757 0.37028 Eigenvalues --- 0.46294 0.76813 0.78548 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R20 R10 1 0.34506 0.26768 0.23726 0.19299 0.17032 R14 R26 R4 R11 D37 1 0.16832 0.15969 0.14286 0.14033 0.12877 RFO step: Lambda0=2.223512737D-08 Lambda=-1.79825259D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029053 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81240 -0.00005 0.00000 -0.00014 -0.00014 2.81227 R2 2.66394 -0.00007 0.00000 -0.00022 -0.00022 2.66371 R3 2.30660 -0.00011 0.00000 -0.00016 -0.00017 2.30644 R4 5.34375 -0.00001 0.00000 0.00091 0.00091 5.34466 R5 4.56277 0.00002 0.00000 0.00122 0.00122 4.56399 R6 2.66489 0.00002 0.00000 -0.00005 -0.00005 2.66483 R7 2.06476 0.00000 0.00000 0.00001 0.00001 2.06476 R8 4.97866 0.00004 0.00000 0.00104 0.00104 4.97970 R9 4.10108 -0.00001 0.00000 0.00093 0.00093 4.10201 R10 4.83643 0.00002 0.00000 0.00092 0.00092 4.83735 R11 5.35585 0.00000 0.00000 0.00061 0.00061 5.35646 R12 2.81248 -0.00006 0.00000 -0.00022 -0.00022 2.81226 R13 2.06473 0.00000 0.00000 0.00002 0.00002 2.06475 R14 5.35718 0.00000 0.00000 0.00043 0.00043 5.35761 R15 4.10027 0.00001 0.00000 0.00137 0.00137 4.10164 R16 4.97816 0.00004 0.00000 0.00121 0.00121 4.97937 R17 4.83611 0.00003 0.00000 0.00115 0.00115 4.83726 R18 2.66402 -0.00007 0.00000 -0.00025 -0.00025 2.66377 R19 2.30657 -0.00010 0.00000 -0.00015 -0.00015 2.30642 R20 5.34268 0.00000 0.00000 0.00125 0.00125 5.34393 R21 4.56704 0.00001 0.00000 0.00079 0.00079 4.56783 R22 5.21232 -0.00001 0.00000 0.00128 0.00128 5.21360 R23 5.20701 -0.00001 0.00000 0.00190 0.00190 5.20891 R24 4.99630 -0.00001 0.00000 0.00205 0.00205 4.99835 R25 4.58007 -0.00002 0.00000 0.00215 0.00215 4.58222 R26 4.57822 0.00000 0.00000 0.00253 0.00253 4.58075 R27 4.99406 0.00000 0.00000 0.00247 0.00247 4.99653 R28 5.08737 -0.00003 0.00000 0.00123 0.00123 5.08860 R29 5.08479 -0.00003 0.00000 0.00129 0.00129 5.08608 R30 2.81501 0.00008 0.00000 0.00032 0.00032 2.81533 R31 2.12787 0.00005 0.00000 0.00020 0.00020 2.12807 R32 2.12408 -0.00001 0.00000 0.00004 0.00004 2.12412 R33 2.87641 0.00009 0.00000 0.00021 0.00021 2.87662 R34 2.63512 0.00006 0.00000 0.00017 0.00017 2.63529 R35 2.08298 -0.00001 0.00000 -0.00001 -0.00001 2.08297 R36 2.63877 0.00023 0.00000 0.00090 0.00090 2.63966 R37 2.07770 0.00003 0.00000 0.00011 0.00011 2.07781 R38 2.63507 0.00007 0.00000 0.00016 0.00016 2.63523 R39 2.07769 0.00004 0.00000 0.00013 0.00013 2.07782 R40 2.08298 -0.00001 0.00000 -0.00002 -0.00002 2.08296 R41 2.81503 0.00008 0.00000 0.00027 0.00027 2.81530 R42 2.12789 0.00005 0.00000 0.00021 0.00021 2.12810 R43 2.12404 0.00000 0.00000 0.00005 0.00005 2.12409 A1 1.90328 0.00001 0.00000 0.00008 0.00008 1.90336 A2 2.35335 0.00001 0.00000 0.00006 0.00006 2.35342 A3 1.61235 0.00001 0.00000 -0.00006 -0.00006 1.61229 A4 2.02655 -0.00002 0.00000 -0.00014 -0.00014 2.02641 A5 2.06086 0.00002 0.00000 0.00026 0.00026 2.06112 A6 1.84280 0.00001 0.00000 0.00014 0.00014 1.84294 A7 0.83303 0.00001 0.00000 -0.00015 -0.00015 0.83288 A8 1.86731 -0.00002 0.00000 -0.00010 -0.00010 1.86722 A9 2.10122 0.00001 0.00000 0.00008 0.00008 2.10131 A10 2.28537 0.00003 0.00000 0.00000 0.00000 2.28537 A11 1.56395 0.00001 0.00000 -0.00001 -0.00001 1.56393 A12 1.38266 0.00000 0.00000 0.00013 0.00013 1.38279 A13 2.19924 -0.00001 0.00000 -0.00044 -0.00044 2.19880 A14 1.56805 0.00002 0.00000 0.00012 0.00012 1.56817 A15 1.87498 0.00002 0.00000 0.00007 0.00007 1.87505 A16 2.31612 0.00002 0.00000 -0.00003 -0.00003 2.31608 A17 1.59055 0.00000 0.00000 -0.00001 -0.00001 1.59053 A18 1.30308 0.00000 0.00000 0.00093 0.00093 1.30401 A19 2.10105 0.00001 0.00000 0.00075 0.00075 2.10180 A20 0.86238 0.00001 0.00000 -0.00006 -0.00006 0.86232 A21 0.94465 0.00003 0.00000 -0.00011 -0.00011 0.94454 A22 0.83707 0.00001 0.00000 -0.00014 -0.00014 0.83693 A23 1.86722 -0.00002 0.00000 -0.00001 -0.00001 1.86722 A24 2.19918 0.00000 0.00000 -0.00038 -0.00038 2.19880 A25 1.59054 0.00001 0.00000 0.00006 0.00006 1.59060 A26 1.87511 0.00002 0.00000 0.00009 0.00009 1.87520 A27 1.56829 0.00002 0.00000 0.00007 0.00007 1.56837 A28 2.31626 0.00002 0.00000 -0.00002 -0.00002 2.31624 A29 2.10177 0.00001 0.00000 -0.00009 -0.00009 2.10167 A30 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-2.03056 D199 -1.40493 0.00000 0.00000 -0.00012 -0.00012 -1.40504 D200 -2.16578 0.00000 0.00000 -0.00021 -0.00021 -2.16599 D201 2.02886 -0.00001 0.00000 -0.00050 -0.00050 2.02836 D202 -0.00104 0.00000 0.00000 -0.00003 -0.00003 -0.00108 D203 1.09595 -0.00001 0.00000 -0.00015 -0.00015 1.09580 D204 -1.87404 -0.00003 0.00000 -0.00125 -0.00125 -1.87529 D205 -0.60082 0.00001 0.00000 0.00041 0.00041 -0.60041 D206 2.71237 0.00000 0.00000 -0.00068 -0.00068 2.71168 D207 2.94866 -0.00001 0.00000 -0.00015 -0.00015 2.94851 D208 -0.02134 -0.00002 0.00000 -0.00125 -0.00125 -0.02258 D209 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D210 -0.34062 0.00000 0.00000 -0.00008 -0.00008 -0.34070 D211 0.87244 -0.00002 0.00000 -0.00008 -0.00008 0.87237 D212 -2.09812 -0.00004 0.00000 -0.00118 -0.00118 -2.09930 D213 0.34079 0.00000 0.00000 -0.00008 -0.00008 0.34071 D214 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D215 1.21321 -0.00002 0.00000 -0.00011 -0.00011 1.21310 D216 -1.75735 -0.00004 0.00000 -0.00122 -0.00122 -1.75857 D217 -0.87236 0.00001 0.00000 -0.00009 -0.00009 -0.87245 D218 -1.21301 0.00002 0.00000 -0.00012 -0.00012 -1.21313 D219 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D220 -2.97051 -0.00002 0.00000 -0.00123 -0.00123 -2.97173 D221 2.09814 0.00003 0.00000 0.00106 0.00106 2.09921 D222 1.75750 0.00003 0.00000 0.00103 0.00103 1.75853 D223 2.97056 0.00001 0.00000 0.00103 0.00103 2.97159 D224 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D225 -1.09566 0.00001 0.00000 0.00010 0.00010 -1.09556 D226 -2.94813 0.00000 0.00000 -0.00006 -0.00006 -2.94819 D227 0.59991 0.00000 0.00000 -0.00007 -0.00007 0.59984 D228 1.87439 0.00002 0.00000 0.00116 0.00116 1.87555 D229 0.02191 0.00001 0.00000 0.00101 0.00101 0.02292 D230 -2.71323 0.00001 0.00000 0.00099 0.00099 -2.71224 D231 1.56817 -0.00002 0.00000 -0.00015 -0.00015 1.56802 D232 -2.60822 -0.00001 0.00000 0.00014 0.00014 -2.60808 D233 -0.59405 -0.00001 0.00000 -0.00054 -0.00054 -0.59459 D234 1.24289 -0.00003 0.00000 -0.00035 -0.00035 1.24254 D235 -2.93350 -0.00001 0.00000 -0.00005 -0.00005 -2.93355 D236 -0.91933 -0.00002 0.00000 -0.00073 -0.00073 -0.92007 D237 -0.57321 -0.00001 0.00000 -0.00004 -0.00004 -0.57326 D238 1.53358 0.00001 0.00000 0.00025 0.00025 1.53383 D239 -2.73544 0.00000 0.00000 -0.00043 -0.00043 -2.73587 D240 2.95695 -0.00001 0.00000 -0.00019 -0.00019 2.95676 D241 -1.21944 0.00000 0.00000 0.00011 0.00011 -1.21933 D242 0.79472 0.00000 0.00000 -0.00057 -0.00057 0.79415 D243 0.03640 0.00000 0.00000 0.00022 0.00022 0.03662 D244 0.59859 -0.00001 0.00000 -0.00009 -0.00009 0.59850 D245 -0.34116 0.00004 0.00000 0.00061 0.00061 -0.34055 D246 -1.45860 0.00001 0.00000 0.00028 0.00028 -1.45831 D247 -0.89641 -0.00001 0.00000 -0.00003 -0.00003 -0.89643 D248 -1.83615 0.00004 0.00000 0.00067 0.00067 -1.83548 D249 0.73885 0.00001 0.00000 0.00058 0.00058 0.73943 D250 1.30104 -0.00001 0.00000 0.00027 0.00027 1.30131 D251 0.36129 0.00004 0.00000 0.00097 0.00097 0.36226 D252 2.76386 0.00000 0.00000 0.00032 0.00032 2.76418 D253 -2.95714 -0.00001 0.00000 0.00001 0.00001 -2.95713 D254 2.38630 0.00004 0.00000 0.00071 0.00071 2.38701 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002203 0.001800 NO RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-8.878704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424234 1.142287 -0.238610 2 6 0 -0.292315 0.705564 -1.100431 3 6 0 -0.294578 -0.704603 -1.100094 4 6 0 -1.427835 -1.137274 -0.237991 5 8 0 -2.078121 0.003695 0.274171 6 1 0 0.066040 1.346745 -1.909320 7 1 0 0.062344 -1.347316 -1.908391 8 8 0 -1.889748 -2.215408 0.099502 9 8 0 -1.882629 2.222119 0.098271 10 6 0 0.964025 -0.762144 1.439699 11 6 0 1.366710 -1.357531 0.134752 12 6 0 2.303942 -0.702264 -0.663340 13 6 0 2.306346 0.694584 -0.663600 14 6 0 1.371403 1.353489 0.134125 15 1 0 1.690883 -1.132403 2.216065 16 1 0 1.205608 -2.443021 0.031164 17 1 0 2.910140 -1.260168 -1.391508 18 1 0 2.914529 1.250099 -1.391947 19 1 0 1.214033 2.439443 0.029722 20 1 0 -0.047234 -1.145443 1.746116 21 6 0 0.965711 0.760096 1.439033 22 1 0 1.692512 1.129492 2.215884 23 1 0 -0.045084 1.145694 1.744045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488188 0.000000 3 C 2.330081 1.410169 0.000000 4 C 2.279564 2.330078 1.488186 0.000000 5 O 1.409576 2.360351 2.360364 1.409607 0.000000 6 H 2.248109 1.092626 2.234484 3.345946 3.341982 7 H 3.346073 2.234480 1.092620 2.248330 3.342215 8 O 3.406631 3.538885 2.503223 1.220507 2.233923 9 O 1.220513 2.503183 3.538882 3.406675 2.233957 10 C 3.485307 3.191367 2.835127 2.945567 3.346584 11 C 3.765350 2.921370 2.170493 2.827886 3.706648 12 C 4.181155 2.985562 2.634970 3.781047 4.536495 13 C 3.781307 2.635144 2.985475 4.181023 4.536551 14 C 2.828272 2.170690 2.921393 3.765383 3.706855 15 H 4.572046 4.279059 3.888699 3.968479 4.389427 16 H 4.454579 3.665770 2.559766 2.951684 4.102237 17 H 5.088002 3.768892 3.265546 4.490404 5.408751 18 H 4.490732 3.265784 3.768873 5.087955 5.408884 19 H 2.952130 2.559818 3.665709 4.454666 4.102549 20 H 3.327007 3.404280 2.890750 2.417190 2.758920 21 C 2.944893 2.834516 3.190743 3.484464 3.345737 22 H 3.967217 3.888084 4.278802 4.571247 4.388091 23 H 2.415158 2.888924 3.402201 3.324517 2.756434 6 7 8 9 10 6 H 0.000000 7 H 2.694063 0.000000 8 O 4.533145 2.931873 0.000000 9 O 2.931555 4.533263 4.437532 0.000000 10 C 4.058290 3.516414 3.471617 4.336899 0.000000 11 C 3.630851 2.424028 3.367746 4.834607 1.489808 12 C 3.280108 2.644051 4.523114 5.163278 2.494341 13 C 2.645015 3.279391 5.163097 4.523419 2.889247 14 C 2.424806 3.630407 4.834597 3.368163 2.519203 15 H 5.079871 4.439535 4.298099 5.339275 1.126125 16 H 4.407541 2.503897 3.104465 5.595108 2.206281 17 H 3.892689 2.895635 5.116103 6.108715 3.471473 18 H 2.896705 3.892073 6.108619 5.116473 3.983943 19 H 2.504349 4.407064 5.595173 3.105035 3.507236 20 H 4.425612 3.661719 2.692772 4.174271 1.124035 21 C 3.516395 4.057401 4.336082 3.471051 1.522241 22 H 4.439585 5.079534 5.338540 4.296481 2.170586 23 H 3.660580 4.423452 4.171847 2.691437 2.179628 11 12 13 14 15 11 C 0.000000 12 C 1.394535 0.000000 13 C 2.394045 1.396850 0.000000 14 C 2.711024 2.394098 1.394504 0.000000 15 H 2.118404 2.975203 3.465421 3.258251 0.000000 16 H 1.102258 2.172305 3.396893 3.801523 2.593647 17 H 2.172814 1.099528 2.171514 3.395066 3.810183 18 H 3.395037 2.171498 1.099533 2.172746 4.493480 19 H 3.801494 3.396846 2.172182 1.102253 4.214922 20 H 2.154232 3.395573 3.838198 3.294800 1.800576 21 C 2.519185 2.889521 2.494526 1.489794 2.170531 22 H 3.259224 3.466858 2.976132 2.118255 2.261895 23 H 3.293801 3.837756 3.395508 2.154403 2.902777 16 17 18 19 20 16 H 0.000000 17 H 2.515664 0.000000 18 H 4.311008 2.510271 0.000000 19 H 4.882472 4.310893 2.515426 0.000000 20 H 2.488852 4.313225 4.935392 4.169918 0.000000 21 C 3.507079 3.984248 3.471663 2.206362 2.179778 22 H 4.215794 4.495149 3.811077 2.593110 2.902193 23 H 4.168580 4.934897 4.313311 2.489592 2.291139 21 22 23 21 C 0.000000 22 H 1.126140 0.000000 23 H 1.124021 1.800593 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 -1.425150 1.139593 -0.238546 2 6 0 -0.292397 0.705168 -1.100432 3 6 0 -0.292128 -0.705001 -1.100525 4 6 0 -1.424657 -1.139971 -0.238622 5 8 0 -2.077022 -0.000327 0.273849 6 1 0 0.064854 1.347237 -1.909104 7 1 0 0.065996 -1.346825 -1.908997 8 8 0 -1.884652 -2.219035 0.098514 9 8 0 -1.885504 2.218497 0.098638 10 6 0 0.966426 -0.761058 1.439326 11 6 0 1.370258 -1.355321 0.134221 12 6 0 2.306358 -0.698129 -0.663614 13 6 0 2.306253 0.698721 -0.663448 14 6 0 1.370081 1.355703 0.134422 15 1 0 1.693902 -1.130247 2.215622 16 1 0 1.211111 -2.441067 0.030293 17 1 0 2.913600 -1.254721 -1.391916 18 1 0 2.913481 1.255550 -1.391589 19 1 0 1.210767 2.441405 0.030340 20 1 0 -0.044161 -1.146265 1.745566 21 6 0 0.965378 0.761183 1.439125 22 1 0 1.691468 1.131647 2.216131 23 1 0 -0.046126 1.144873 1.744193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198446 0.8810710 0.6756051 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 470.5682696956 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) = -0.504191891158E-01 A.U. after 10 cycles Convg = 0.6955D-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 0.000064691 0.000001425 -0.000015324 2 6 -0.000020466 -0.000058234 -0.000019526 3 6 0.000011693 0.000059881 0.000025543 4 6 0.000058066 0.000015689 -0.000012042 5 8 -0.000032107 -0.000009575 0.000023879 6 1 0.000047523 -0.000025813 0.000058900 7 1 -0.000001237 0.000020515 0.000037569 8 8 -0.000044980 -0.000064418 0.000005827 9 8 -0.000055226 0.000054719 0.000004885 10 6 -0.000079658 0.000079242 -0.000100364 11 6 0.000180555 0.000097295 -0.000039789 12 6 -0.000165978 0.000027617 0.000013670 13 6 -0.000145632 -0.000028348 0.000010163 14 6 0.000090265 -0.000108110 -0.000089064 15 1 0.000008275 0.000006734 -0.000023332 16 1 0.000002133 0.000012787 0.000024327 17 1 0.000036179 0.000061793 0.000036813 18 1 0.000039406 -0.000062453 0.000039085 19 1 0.000002581 -0.000006818 0.000045036 20 1 0.000007677 -0.000008943 0.000026192 21 6 -0.000019593 -0.000083947 -0.000074126 22 1 -0.000002762 -0.000021057 -0.000011740 23 1 0.000018593 0.000040019 0.000033417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180555 RMS 0.000056214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145384 RMS 0.000016392 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03089 0.00183 0.00388 0.00787 0.00792 Eigenvalues --- 0.01367 0.01491 0.01561 0.01880 0.02096 Eigenvalues --- 0.02249 0.02546 0.02859 0.02900 0.03042 Eigenvalues --- 0.03115 0.03257 0.03440 0.03596 0.03632 Eigenvalues --- 0.04074 0.04342 0.04403 0.04963 0.05085 Eigenvalues --- 0.05214 0.05655 0.05696 0.05905 0.06101 Eigenvalues --- 0.06793 0.07056 0.07301 0.07395 0.09019 Eigenvalues --- 0.09133 0.10841 0.11622 0.11832 0.13076 Eigenvalues --- 0.13765 0.14811 0.16869 0.20019 0.21375 Eigenvalues --- 0.23136 0.24260 0.24746 0.25705 0.26091 Eigenvalues --- 0.26964 0.28578 0.29659 0.30918 0.30930 Eigenvalues --- 0.32873 0.33507 0.33727 0.33825 0.37129 Eigenvalues --- 0.47173 0.76819 0.78847 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R20 R10 1 0.35066 0.26722 0.24347 0.20026 0.17322 R26 R14 R4 R11 D99 1 0.17076 0.16528 0.14564 0.13812 -0.12335 RFO step: Lambda0=2.722143728D-08 Lambda=-9.98129111D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032581 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00000 0.00000 0.00005 0.00005 2.81232 R2 2.66371 0.00002 0.00000 0.00020 0.00020 2.66391 R3 2.30644 0.00006 0.00000 0.00014 0.00014 2.30658 R4 5.34466 0.00000 0.00000 0.00063 0.00063 5.34529 R5 4.56399 -0.00001 0.00000 0.00111 0.00111 4.56510 R6 2.66483 -0.00007 0.00000 -0.00003 -0.00003 2.66480 R7 2.06476 -0.00002 0.00000 -0.00007 -0.00007 2.06470 R8 4.97970 -0.00003 0.00000 0.00042 0.00042 4.98012 R9 4.10201 -0.00001 0.00000 -0.00004 -0.00004 4.10197 R10 4.83735 0.00000 0.00000 0.00036 0.00036 4.83772 R11 5.35646 -0.00003 0.00000 -0.00039 -0.00039 5.35607 R12 2.81226 0.00000 0.00000 -0.00001 -0.00001 2.81225 R13 2.06475 -0.00003 0.00000 -0.00006 -0.00006 2.06470 R14 5.35761 -0.00004 0.00000 -0.00076 -0.00076 5.35685 R15 4.10164 0.00000 0.00000 0.00041 0.00041 4.10204 R16 4.97937 -0.00003 0.00000 0.00058 0.00058 4.97995 R17 4.83726 0.00000 0.00000 0.00052 0.00051 4.83777 R18 2.66377 0.00002 0.00000 0.00016 0.00016 2.66393 R19 2.30642 0.00006 0.00000 0.00015 0.00015 2.30657 R20 5.34393 0.00001 0.00000 0.00105 0.00105 5.34498 R21 4.56783 -0.00001 0.00000 0.00037 0.00037 4.56820 R22 5.21360 0.00000 0.00000 0.00149 0.00149 5.21510 R23 5.20891 0.00000 0.00000 0.00260 0.00260 5.21151 R24 4.99835 -0.00002 0.00000 0.00162 0.00162 4.99997 R25 4.58222 -0.00002 0.00000 0.00138 0.00138 4.58360 R26 4.58075 0.00000 0.00000 0.00201 0.00201 4.58275 R27 4.99653 -0.00001 0.00000 0.00232 0.00232 4.99886 R28 5.08860 0.00002 0.00000 0.00159 0.00159 5.09020 R29 5.08608 0.00003 0.00000 0.00197 0.00197 5.08805 R30 2.81533 -0.00004 0.00000 -0.00028 -0.00028 2.81505 R31 2.12807 -0.00001 0.00000 -0.00004 -0.00004 2.12803 R32 2.12412 0.00001 0.00000 -0.00001 -0.00001 2.12411 R33 2.87662 -0.00010 0.00000 -0.00068 -0.00068 2.87594 R34 2.63529 -0.00010 0.00000 -0.00045 -0.00045 2.63484 R35 2.08297 0.00000 0.00000 -0.00007 -0.00007 2.08290 R36 2.63966 -0.00015 0.00000 -0.00073 -0.00073 2.63893 R37 2.07781 -0.00004 0.00000 -0.00019 -0.00019 2.07762 R38 2.63523 -0.00009 0.00000 -0.00042 -0.00042 2.63481 R39 2.07782 -0.00004 0.00000 -0.00019 -0.00019 2.07763 R40 2.08296 0.00000 0.00000 -0.00005 -0.00005 2.08290 R41 2.81530 -0.00004 0.00000 -0.00028 -0.00028 2.81502 R42 2.12810 -0.00002 0.00000 -0.00007 -0.00007 2.12803 R43 2.12409 0.00001 0.00000 0.00002 0.00002 2.12411 A1 1.90336 -0.00001 0.00000 -0.00009 -0.00009 1.90326 A2 2.35342 0.00001 0.00000 0.00003 0.00003 2.35345 A3 1.61229 0.00000 0.00000 -0.00034 -0.00034 1.61196 A4 2.02641 -0.00001 0.00000 0.00006 0.00005 2.02647 A5 2.06112 -0.00001 0.00000 0.00021 0.00021 2.06133 A6 1.84294 0.00002 0.00000 0.00045 0.00045 1.84339 A7 0.83288 0.00000 0.00000 -0.00022 -0.00022 0.83266 A8 1.86722 0.00002 0.00000 0.00003 0.00003 1.86725 A9 2.10131 0.00000 0.00000 -0.00001 -0.00002 2.10129 A10 2.28537 -0.00001 0.00000 0.00014 0.00014 2.28551 A11 1.56393 0.00000 0.00000 0.00010 0.00010 1.56403 A12 1.38279 0.00001 0.00000 0.00033 0.00033 1.38312 A13 2.19880 -0.00001 0.00000 -0.00052 -0.00052 2.19828 A14 1.56817 -0.00001 0.00000 -0.00004 -0.00004 1.56814 A15 1.87505 -0.00001 0.00000 -0.00011 -0.00011 1.87494 A16 2.31608 -0.00001 0.00000 -0.00018 -0.00018 2.31591 A17 1.59053 0.00000 0.00000 -0.00010 -0.00010 1.59043 A18 1.30401 0.00001 0.00000 0.00100 0.00100 1.30501 A19 2.10180 0.00000 0.00000 0.00080 0.00080 2.10260 A20 0.86232 -0.00001 0.00000 -0.00008 -0.00008 0.86224 A21 0.94454 -0.00002 0.00000 -0.00017 -0.00016 0.94438 A22 0.83693 -0.00001 0.00000 -0.00016 -0.00016 0.83678 A23 1.86722 0.00001 0.00000 0.00012 0.00012 1.86734 A24 2.19880 -0.00001 0.00000 -0.00046 -0.00046 2.19834 A25 1.59060 0.00000 0.00000 -0.00002 -0.00002 1.59058 A26 1.87520 -0.00001 0.00000 -0.00010 -0.00010 1.87510 A27 1.56837 -0.00001 0.00000 -0.00010 -0.00010 1.56826 A28 2.31624 -0.00001 0.00000 -0.00017 -0.00017 2.31606 A29 2.10167 -0.00001 0.00000 -0.00027 -0.00027 2.10140 A30 1.38289 0.00001 0.00000 0.00025 0.00025 1.38314 A31 2.28525 -0.00001 0.00000 0.00015 0.00015 2.28540 A32 1.56362 0.00000 0.00000 0.00022 0.00022 1.56384 A33 2.10106 0.00000 0.00000 0.00096 0.00096 2.10202 A34 1.30363 0.00001 0.00000 0.00096 0.00096 1.30460 A35 0.94436 -0.00002 0.00000 -0.00010 -0.00010 0.94426 A36 0.83678 -0.00001 0.00000 -0.00008 -0.00008 0.83670 A37 0.86241 -0.00001 0.00000 -0.00014 -0.00014 0.86228 A38 1.90334 -0.00001 0.00000 -0.00011 -0.00011 1.90323 A39 2.35351 0.00001 0.00000 0.00000 0.00000 2.35351 A40 1.61236 0.00000 0.00000 -0.00025 -0.00025 1.61211 A41 2.02633 0.00000 0.00000 0.00011 0.00011 2.02644 A42 2.06126 -0.00001 0.00000 0.00027 0.00027 2.06154 A43 1.84289 0.00001 0.00000 0.00041 0.00041 1.84330 A44 0.83270 0.00000 0.00000 -0.00007 -0.00007 0.83263 A45 1.88350 -0.00002 0.00000 0.00006 0.00006 1.88357 A46 1.76100 -0.00001 0.00000 -0.00048 -0.00048 1.76052 A47 1.76078 -0.00001 0.00000 -0.00046 -0.00046 1.76032 A48 0.85679 -0.00001 0.00000 -0.00019 -0.00019 0.85660 A49 2.71603 0.00000 0.00000 -0.00019 -0.00019 2.71585 A50 1.42198 0.00001 0.00000 0.00021 0.00021 1.42219 A51 1.55060 0.00000 0.00000 0.00015 0.00015 1.55075 A52 1.87340 -0.00001 0.00000 -0.00045 -0.00045 1.87295 A53 1.92375 0.00002 0.00000 0.00046 0.00046 1.92422 A54 1.98118 -0.00001 0.00000 0.00003 0.00003 1.98121 A55 1.85525 -0.00001 0.00000 -0.00049 -0.00049 1.85476 A56 1.90538 -0.00001 0.00000 0.00020 0.00020 1.90558 A57 1.91997 0.00001 0.00000 0.00020 0.00020 1.92016 A58 0.87215 -0.00001 0.00000 -0.00034 -0.00034 0.87181 A59 1.38698 -0.00001 0.00000 -0.00031 -0.00031 1.38668 A60 2.15570 0.00001 0.00000 0.00007 0.00007 2.15577 A61 1.49059 -0.00001 0.00000 0.00001 0.00001 1.49061 A62 2.20329 -0.00001 0.00000 -0.00067 -0.00067 2.20262 A63 1.41648 0.00000 0.00000 0.00032 0.00032 1.41679 A64 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A65 2.02236 -0.00002 0.00000 -0.00022 -0.00023 2.02213 A66 2.10270 0.00001 0.00000 0.00027 0.00027 2.10297 A67 1.57335 0.00001 0.00000 0.00005 0.00005 1.57340 A68 2.01914 0.00001 0.00000 0.00130 0.00130 2.02045 A69 1.81866 0.00000 0.00000 -0.00021 -0.00021 1.81845 A70 1.60257 0.00002 0.00000 0.00143 0.00143 1.60400 A71 2.06138 0.00001 0.00000 0.00012 0.00012 2.06150 A72 2.10728 0.00002 0.00000 0.00047 0.00047 2.10776 A73 2.10172 -0.00003 0.00000 -0.00039 -0.00039 2.10133 A74 1.57330 0.00001 0.00000 0.00009 0.00009 1.57339 A75 2.01923 0.00001 0.00000 0.00129 0.00129 2.02052 A76 1.81851 0.00000 0.00000 -0.00020 -0.00020 1.81832 A77 1.60275 0.00002 0.00000 0.00138 0.00138 1.60413 A78 2.06149 0.00001 0.00000 0.00005 0.00005 2.06154 A79 2.10169 -0.00002 0.00000 -0.00033 -0.00033 2.10136 A80 2.10721 0.00002 0.00000 0.00048 0.00048 2.10769 A81 0.87187 -0.00001 0.00000 -0.00017 -0.00017 0.87170 A82 2.15560 0.00001 0.00000 0.00023 0.00023 2.15584 A83 1.49068 -0.00001 0.00000 0.00000 0.00000 1.49068 A84 1.38627 0.00000 0.00000 0.00004 0.00004 1.38631 A85 1.41624 0.00001 0.00000 0.00057 0.00057 1.41681 A86 2.20240 -0.00001 0.00000 -0.00022 -0.00022 2.20218 A87 2.10256 0.00001 0.00000 0.00036 0.00036 2.10292 A88 2.08913 0.00000 0.00000 -0.00014 -0.00014 2.08899 A89 2.02250 -0.00002 0.00000 -0.00040 -0.00040 2.02210 A90 1.86392 -0.00001 0.00000 -0.00020 -0.00020 1.86371 A91 0.84407 0.00001 0.00000 -0.00018 -0.00018 0.84389 A92 1.95496 -0.00001 0.00000 -0.00021 -0.00021 1.95476 A93 2.19493 0.00000 0.00000 -0.00027 -0.00027 2.19465 A94 1.55146 0.00000 0.00000 -0.00003 -0.00003 1.55142 A95 2.71596 0.00000 0.00000 0.00010 0.00010 2.71606 A96 1.42083 0.00001 0.00000 0.00027 0.00027 1.42110 A97 1.98121 -0.00001 0.00000 0.00003 0.00003 1.98124 A98 1.90544 -0.00001 0.00000 0.00003 0.00003 1.90547 A99 1.91977 0.00002 0.00000 0.00054 0.00054 1.92032 A100 1.87321 0.00000 0.00000 0.00002 0.00002 1.87323 A101 1.92402 0.00001 0.00000 -0.00011 -0.00011 1.92391 A102 1.85528 -0.00001 0.00000 -0.00057 -0.00057 1.85471 A103 1.86530 -0.00001 0.00000 -0.00030 -0.00030 1.86501 A104 0.84472 0.00001 0.00000 -0.00033 -0.00033 0.84440 A105 1.95674 -0.00001 0.00000 -0.00063 -0.00063 1.95611 A106 2.19596 0.00000 0.00000 -0.00013 -0.00013 2.19583 D1 0.00973 0.00000 0.00000 -0.00034 -0.00034 0.00939 D2 2.68089 0.00000 0.00000 -0.00144 -0.00144 2.67945 D3 -1.82546 0.00000 0.00000 -0.00040 -0.00040 -1.82585 D4 -2.34635 0.00001 0.00000 -0.00020 -0.00020 -2.34655 D5 -1.52396 0.00000 0.00000 -0.00033 -0.00033 -1.52429 D6 -3.12962 0.00000 0.00000 0.00054 0.00054 -3.12908 D7 -0.45846 0.00000 0.00000 -0.00056 -0.00056 -0.45902 D8 1.31837 0.00000 0.00000 0.00048 0.00048 1.31886 D9 0.79748 0.00001 0.00000 0.00068 0.00068 0.79816 D10 1.61988 0.00000 0.00000 0.00055 0.00055 1.62042 D11 1.56035 -0.00001 0.00000 0.00024 0.00024 1.56059 D12 -2.05168 0.00000 0.00000 -0.00086 -0.00086 -2.05253 D13 -0.27484 0.00000 0.00000 0.00019 0.00019 -0.27465 D14 -0.79574 0.00001 0.00000 0.00038 0.00038 -0.79535 D15 0.02666 0.00000 0.00000 0.00025 0.00025 0.02691 D16 -0.01575 0.00000 0.00000 0.00058 0.00058 -0.01517 D17 1.08317 0.00000 0.00000 0.00009 0.00009 1.08326 D18 3.12408 0.00000 0.00000 -0.00011 -0.00011 3.12396 D19 -2.06019 0.00000 0.00000 -0.00060 -0.00060 -2.06079 D20 -0.94372 0.00001 0.00000 0.00084 0.00084 -0.94287 D21 0.15520 0.00000 0.00000 0.00036 0.00036 0.15555 D22 2.12878 -0.00001 0.00000 -0.00058 -0.00058 2.12820 D23 1.40347 -0.00001 0.00000 -0.00038 -0.00038 1.40308 D24 -2.71827 0.00001 0.00000 0.00015 0.00015 -2.71812 D25 -0.66896 -0.00001 0.00000 -0.00027 -0.00027 -0.66924 D26 -1.85369 -0.00001 0.00000 0.00011 0.00011 -1.85358 D27 -2.57901 -0.00001 0.00000 0.00031 0.00031 -2.57870 D28 -0.41755 0.00001 0.00000 0.00084 0.00085 -0.41671 D29 1.63175 -0.00001 0.00000 0.00042 0.00042 1.63217 D30 3.13469 0.00000 0.00000 0.00005 0.00005 3.13475 D31 2.40938 0.00000 0.00000 0.00025 0.00025 2.40963 D32 -1.71235 0.00002 0.00000 0.00078 0.00078 -1.71157 D33 0.33695 0.00000 0.00000 0.00036 0.00036 0.33731 D34 -0.06906 0.00000 0.00000 -0.00065 -0.00065 -0.06971 D35 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-1.75857 -0.00002 0.00000 -0.00153 -0.00153 -1.76010 D217 -0.87245 -0.00001 0.00000 0.00004 0.00004 -0.87240 D218 -1.21313 -0.00001 0.00000 -0.00004 -0.00004 -1.21317 D219 -0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00017 D220 -2.97173 -0.00002 0.00000 -0.00147 -0.00147 -2.97320 D221 2.09921 0.00001 0.00000 0.00144 0.00144 2.10065 D222 1.75853 0.00001 0.00000 0.00136 0.00136 1.75989 D223 2.97159 0.00002 0.00000 0.00129 0.00129 2.97289 D224 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00015 D225 -1.09556 -0.00001 0.00000 0.00001 0.00001 -1.09555 D226 -2.94819 -0.00002 0.00000 -0.00049 -0.00049 -2.94868 D227 0.59984 0.00000 0.00000 0.00011 0.00011 0.59995 D228 1.87555 0.00001 0.00000 0.00130 0.00130 1.87684 D229 0.02292 0.00000 0.00000 0.00079 0.00079 0.02371 D230 -2.71224 0.00002 0.00000 0.00140 0.00140 -2.71084 D231 1.56802 0.00002 0.00000 -0.00003 -0.00003 1.56799 D232 -2.60808 0.00000 0.00000 0.00004 0.00004 -2.60804 D233 -0.59459 0.00000 0.00000 -0.00068 -0.00068 -0.59528 D234 1.24254 0.00002 0.00000 -0.00022 -0.00022 1.24233 D235 -2.93355 0.00000 0.00000 -0.00015 -0.00015 -2.93370 D236 -0.92007 0.00000 0.00000 -0.00087 -0.00087 -0.92094 D237 -0.57326 0.00001 0.00000 -0.00030 -0.00030 -0.57356 D238 1.53383 -0.00001 0.00000 -0.00023 -0.00023 1.53360 D239 -2.73587 -0.00001 0.00000 -0.00095 -0.00095 -2.73682 D240 2.95676 0.00001 0.00000 0.00011 0.00011 2.95687 D241 -1.21933 0.00000 0.00000 0.00017 0.00017 -1.21916 D242 0.79415 -0.00001 0.00000 -0.00055 -0.00055 0.79360 D243 0.03662 0.00000 0.00000 0.00035 0.00035 0.03696 D244 0.59850 0.00000 0.00000 0.00005 0.00005 0.59855 D245 -0.34055 0.00000 0.00000 0.00083 0.00083 -0.33973 D246 -1.45831 0.00000 0.00000 0.00038 0.00038 -1.45793 D247 -0.89643 0.00000 0.00000 0.00008 0.00008 -0.89635 D248 -1.83548 -0.00001 0.00000 0.00086 0.00086 -1.83462 D249 0.73943 0.00000 0.00000 0.00073 0.00073 0.74016 D250 1.30131 0.00001 0.00000 0.00044 0.00044 1.30175 D251 0.36226 0.00000 0.00000 0.00121 0.00121 0.36347 D252 2.76418 0.00000 0.00000 0.00039 0.00039 2.76457 D253 -2.95713 0.00001 0.00000 0.00009 0.00009 -2.95703 D254 2.38701 0.00000 0.00000 0.00087 0.00087 2.38788 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-4.855467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424550 1.142378 -0.238505 2 6 0 -0.292566 0.705539 -1.100230 3 6 0 -0.294855 -0.704610 -1.099815 4 6 0 -1.428113 -1.137386 -0.237775 5 8 0 -2.078761 0.003687 0.273927 6 1 0 0.065180 1.346187 -1.909762 7 1 0 0.061170 -1.346946 -1.908766 8 8 0 -1.890297 -2.215626 0.099294 9 8 0 -1.883267 2.222295 0.097939 10 6 0 0.964093 -0.761983 1.439361 11 6 0 1.367058 -1.357359 0.134664 12 6 0 2.304013 -0.702021 -0.663279 13 6 0 2.306348 0.694441 -0.663557 14 6 0 1.371488 1.353267 0.133944 15 1 0 1.690914 -1.132575 2.215572 16 1 0 1.206051 -2.442855 0.031373 17 1 0 2.911317 -1.259487 -1.390710 18 1 0 2.915615 1.249609 -1.391115 19 1 0 1.214174 2.439252 0.030090 20 1 0 -0.046999 -1.145361 1.746215 21 6 0 0.965981 0.759899 1.438751 22 1 0 1.692881 1.129187 2.215510 23 1 0 -0.044429 1.146200 1.744191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488216 0.000000 3 C 2.330115 1.410152 0.000000 4 C 2.279767 2.330165 1.488180 0.000000 5 O 1.409680 2.360381 2.360333 1.409691 0.000000 6 H 2.248095 1.092590 2.234146 3.345683 3.341748 7 H 3.345725 2.234180 1.092590 2.248130 3.341806 8 O 3.406937 3.539040 2.503291 1.220586 2.234136 9 O 1.220588 2.503295 3.538989 3.406953 2.234147 10 C 3.485318 3.190977 2.834723 2.945566 3.347155 11 C 3.765769 2.921448 2.170707 2.828441 3.707494 12 C 4.181438 2.985694 2.635277 3.781449 4.537079 13 C 3.781656 2.635367 2.985619 4.181277 4.537092 14 C 2.828608 2.170671 2.921253 3.765540 3.707450 15 H 4.572092 4.278714 3.888215 3.968282 4.389935 16 H 4.454974 3.665892 2.560038 2.952204 4.102973 17 H 5.088839 3.769691 3.266810 4.491639 5.409945 18 H 4.491886 3.266963 3.769740 5.088802 5.410035 19 H 2.952438 2.560009 3.665750 4.454859 4.103030 20 H 3.327238 3.404171 2.890601 2.417386 2.759711 21 C 2.945186 2.834311 3.190424 3.484554 3.346510 22 H 3.967460 3.887879 4.278467 4.571276 4.388825 23 H 2.415747 2.889028 3.402437 3.325287 2.757811 6 7 8 9 10 6 H 0.000000 7 H 2.693136 0.000000 8 O 4.532847 2.931746 0.000000 9 O 2.931701 4.532901 4.437926 0.000000 10 C 4.058207 3.516733 3.472233 4.337371 0.000000 11 C 3.630939 2.425089 3.368714 4.835274 1.489660 12 C 3.280434 2.645281 4.523799 5.163757 2.494008 13 C 2.645871 3.280036 5.163551 4.524057 2.888786 14 C 2.425536 3.630530 4.835022 3.368967 2.518802 15 H 5.079926 4.439841 4.298454 5.339877 1.126104 16 H 4.407542 2.505176 3.105418 5.595707 2.205970 17 H 3.893514 2.898167 5.117598 6.109576 3.471095 18 H 2.898845 3.893317 6.109497 5.117877 3.983282 19 H 2.505595 4.407253 5.595571 3.105771 3.506635 20 H 4.425670 3.662134 2.693615 4.174902 1.124030 21 C 3.516776 4.057505 4.336614 3.471972 1.521883 22 H 4.440086 5.079702 5.339036 4.297421 2.170268 23 H 3.661062 4.423915 4.173103 2.692480 2.179724 11 12 13 14 15 11 C 0.000000 12 C 1.394298 0.000000 13 C 2.393597 1.396463 0.000000 14 C 2.710629 2.393611 1.394283 0.000000 15 H 2.117921 2.974735 3.464986 3.258008 0.000000 16 H 1.102223 2.172226 3.396499 3.801109 2.592808 17 H 2.172805 1.099429 2.170846 3.394426 3.809299 18 H 3.394453 2.170866 1.099435 2.172758 4.492536 19 H 3.801127 3.396484 2.172179 1.102224 4.214447 20 H 2.154436 3.395507 3.837983 3.294642 1.800222 21 C 2.518786 2.888956 2.494107 1.489645 2.170354 22 H 3.258679 3.466155 2.975630 2.118117 2.261763 23 H 3.294036 3.837578 3.395216 2.154203 2.902831 16 17 18 19 20 16 H 0.000000 17 H 2.516071 0.000000 18 H 4.310495 2.509100 0.000000 19 H 4.882114 4.310411 2.515944 0.000000 20 H 2.488836 4.313346 4.935159 4.169544 0.000000 21 C 3.506562 3.983478 3.471170 2.205935 2.179605 22 H 4.215085 4.493904 3.810160 2.592584 2.901894 23 H 4.168784 4.934710 4.313084 2.488816 2.291564 21 22 23 21 C 0.000000 22 H 1.126105 0.000000 23 H 1.124033 1.800188 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 -1.425357 1.139679 -0.238192 2 6 0 -0.292615 0.705193 -1.100113 3 6 0 -0.292350 -0.704959 -1.100191 4 6 0 -1.424789 -1.140088 -0.238260 5 8 0 -2.077484 -0.000375 0.273866 6 1 0 0.063938 1.346770 -1.909434 7 1 0 0.064806 -1.346366 -1.909381 8 8 0 -1.885007 -2.219281 0.098449 9 8 0 -1.886015 2.218645 0.098647 10 6 0 0.966797 -0.760939 1.438917 11 6 0 1.370789 -1.355127 0.133997 12 6 0 2.306525 -0.697814 -0.663752 13 6 0 2.306331 0.698649 -0.663542 14 6 0 1.370310 1.355501 0.134225 15 1 0 1.694318 -1.130485 2.214971 16 1 0 1.211745 -2.440878 0.030332 17 1 0 2.914810 -1.253926 -1.391402 18 1 0 2.914563 1.255174 -1.390929 19 1 0 1.211024 2.441237 0.030757 20 1 0 -0.043587 -1.146256 1.745675 21 6 0 0.965929 0.760944 1.438839 22 1 0 1.692188 1.131276 2.215700 23 1 0 -0.045168 1.145307 1.744452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199808 0.8808727 0.6754453 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 470.5575137911 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) = -0.504190697081E-01 A.U. after 11 cycles Convg = 0.9092D-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 -0.000043582 0.000036894 -0.000000885 2 6 -0.000028205 -0.000027116 0.000031715 3 6 0.000013380 0.000004894 0.000038205 4 6 -0.000060481 -0.000024318 -0.000001301 5 8 0.000054340 0.000000548 0.000029952 6 1 0.000089245 0.000027699 0.000073028 7 1 0.000065052 -0.000023342 0.000058165 8 8 0.000036877 0.000126934 -0.000013667 9 8 0.000028368 -0.000130669 -0.000019497 10 6 -0.000113314 -0.000098624 0.000052853 11 6 -0.000096598 -0.000121605 -0.000044693 12 6 0.000058427 -0.000261831 -0.000086624 13 6 0.000067708 0.000262809 -0.000096763 14 6 -0.000102419 0.000132583 -0.000053665 15 1 0.000045118 0.000015754 0.000029874 16 1 0.000006022 -0.000020653 -0.000004691 17 1 0.000031768 -0.000031878 -0.000036040 18 1 0.000031133 0.000026365 -0.000037122 19 1 0.000006263 0.000023270 -0.000003090 20 1 -0.000021751 -0.000011796 -0.000017631 21 6 -0.000096481 0.000103930 0.000070485 22 1 0.000050011 -0.000006774 0.000014160 23 1 -0.000020881 -0.000003074 0.000017235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262809 RMS 0.000072104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282649 RMS 0.000024417 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 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03174 0.00235 0.00351 0.00770 0.00856 Eigenvalues --- 0.01241 0.01489 0.01560 0.01876 0.02028 Eigenvalues --- 0.02223 0.02550 0.02859 0.02898 0.03039 Eigenvalues --- 0.03115 0.03249 0.03439 0.03592 0.03633 Eigenvalues --- 0.04072 0.04277 0.04404 0.04959 0.05079 Eigenvalues --- 0.05215 0.05650 0.05698 0.05838 0.06077 Eigenvalues --- 0.06793 0.07055 0.07223 0.07396 0.08992 Eigenvalues --- 0.09135 0.10836 0.11619 0.11832 0.13075 Eigenvalues --- 0.13769 0.14811 0.16876 0.20037 0.21378 Eigenvalues --- 0.23156 0.24337 0.24746 0.25722 0.26100 Eigenvalues --- 0.26960 0.28578 0.29700 0.30918 0.30929 Eigenvalues --- 0.33283 0.33509 0.33727 0.34020 0.37201 Eigenvalues --- 0.47680 0.76823 0.79194 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R20 R10 1 0.34014 0.25482 0.23449 0.18748 0.16240 R14 R26 D99 D37 R4 1 0.15874 0.14377 -0.13535 0.13504 0.13257 RFO step: Lambda0=2.685769877D-08 Lambda=-9.57733582D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020816 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81232 0.00000 0.00000 -0.00004 -0.00004 2.81228 R2 2.66391 -0.00003 0.00000 -0.00008 -0.00008 2.66383 R3 2.30658 -0.00010 0.00000 -0.00008 -0.00008 2.30649 R4 5.34529 0.00001 0.00000 -0.00010 -0.00010 5.34519 R5 4.56510 0.00001 0.00000 -0.00070 -0.00070 4.56440 R6 2.66480 0.00008 0.00000 0.00001 0.00001 2.66481 R7 2.06470 0.00003 0.00000 0.00001 0.00001 2.06471 R8 4.98012 0.00003 0.00000 -0.00040 -0.00040 4.97973 R9 4.10197 -0.00001 0.00000 0.00009 0.00009 4.10206 R10 4.83772 0.00002 0.00000 0.00021 0.00021 4.83793 R11 5.35607 0.00001 0.00000 -0.00014 -0.00014 5.35593 R12 2.81225 0.00000 0.00000 0.00003 0.00003 2.81228 R13 2.06470 0.00002 0.00000 0.00003 0.00003 2.06472 R14 5.35685 0.00001 0.00000 -0.00039 -0.00039 5.35646 R15 4.10204 -0.00001 0.00000 -0.00079 -0.00079 4.10125 R16 4.97995 0.00003 0.00000 -0.00074 -0.00074 4.97921 R17 4.83777 0.00001 0.00000 -0.00056 -0.00056 4.83721 R18 2.66393 -0.00003 0.00000 -0.00009 -0.00009 2.66384 R19 2.30657 -0.00010 0.00000 -0.00009 -0.00009 2.30649 R20 5.34498 0.00001 0.00000 -0.00072 -0.00072 5.34426 R21 4.56820 0.00000 0.00000 -0.00074 -0.00074 4.56746 R22 5.21510 -0.00002 0.00000 -0.00135 -0.00135 5.21375 R23 5.21151 -0.00001 0.00000 -0.00129 -0.00129 5.21022 R24 4.99997 -0.00003 0.00000 -0.00192 -0.00192 4.99805 R25 4.58360 -0.00004 0.00000 -0.00149 -0.00149 4.58211 R26 4.58275 -0.00004 0.00000 -0.00193 -0.00193 4.58082 R27 4.99886 -0.00003 0.00000 -0.00198 -0.00198 4.99688 R28 5.09020 -0.00004 0.00000 -0.00076 -0.00076 5.08943 R29 5.08805 -0.00004 0.00000 -0.00080 -0.00080 5.08725 R30 2.81505 0.00009 0.00000 0.00021 0.00021 2.81526 R31 2.12803 0.00004 0.00000 0.00007 0.00007 2.12809 R32 2.12411 -0.00001 0.00000 0.00002 0.00002 2.12413 R33 2.87594 0.00013 0.00000 0.00030 0.00030 2.87624 R34 2.63484 0.00010 0.00000 0.00022 0.00022 2.63507 R35 2.08290 0.00000 0.00000 0.00004 0.00004 2.08294 R36 2.63893 0.00028 0.00000 0.00054 0.00054 2.63947 R37 2.07762 0.00006 0.00000 0.00012 0.00012 2.07774 R38 2.63481 0.00010 0.00000 0.00019 0.00019 2.63500 R39 2.07763 0.00006 0.00000 0.00011 0.00011 2.07774 R40 2.08290 0.00000 0.00000 0.00004 0.00004 2.08294 R41 2.81502 0.00009 0.00000 0.00020 0.00020 2.81522 R42 2.12803 0.00004 0.00000 0.00007 0.00007 2.12810 R43 2.12411 -0.00001 0.00000 0.00002 0.00002 2.12414 A1 1.90326 0.00001 0.00000 0.00007 0.00007 1.90333 A2 2.35345 0.00001 0.00000 0.00003 0.00003 2.35348 A3 1.61196 0.00001 0.00000 0.00012 0.00012 1.61208 A4 2.02647 -0.00002 0.00000 -0.00010 -0.00010 2.02637 A5 2.06133 0.00002 0.00000 -0.00009 -0.00009 2.06125 A6 1.84339 0.00000 0.00000 -0.00005 -0.00005 1.84334 A7 0.83266 0.00002 0.00000 0.00009 0.00009 0.83275 A8 1.86725 -0.00002 0.00000 -0.00001 -0.00001 1.86723 A9 2.10129 0.00000 0.00000 0.00013 0.00013 2.10142 A10 2.28551 0.00003 0.00000 0.00003 0.00003 2.28555 A11 1.56403 0.00001 0.00000 -0.00004 -0.00004 1.56399 A12 1.38312 -0.00001 0.00000 -0.00012 -0.00012 1.38300 A13 2.19828 0.00001 0.00000 0.00036 0.00036 2.19863 A14 1.56814 0.00002 0.00000 0.00003 0.00003 1.56816 A15 1.87494 0.00003 0.00000 0.00006 0.00006 1.87500 A16 2.31591 0.00002 0.00000 0.00005 0.00005 2.31595 A17 1.59043 0.00001 0.00000 0.00001 0.00001 1.59044 A18 1.30501 -0.00002 0.00000 -0.00082 -0.00082 1.30419 A19 2.10260 -0.00001 0.00000 -0.00078 -0.00078 2.10182 A20 0.86224 0.00001 0.00000 0.00005 0.00005 0.86230 A21 0.94438 0.00004 0.00000 0.00017 0.00017 0.94454 A22 0.83678 0.00002 0.00000 0.00006 0.00006 0.83684 A23 1.86734 -0.00002 0.00000 -0.00008 -0.00008 1.86726 A24 2.19834 0.00001 0.00000 0.00028 0.00028 2.19862 A25 1.59058 0.00000 0.00000 0.00005 0.00005 1.59063 A26 1.87510 0.00002 0.00000 0.00013 0.00013 1.87523 A27 1.56826 0.00002 0.00000 0.00008 0.00008 1.56834 A28 2.31606 0.00002 0.00000 0.00019 0.00019 2.31625 A29 2.10140 0.00000 0.00000 0.00012 0.00012 2.10152 A30 1.38314 -0.00001 0.00000 -0.00008 -0.00008 1.38306 A31 2.28540 0.00003 0.00000 0.00012 0.00012 2.28552 A32 1.56384 0.00001 0.00000 -0.00004 -0.00004 1.56380 A33 2.10202 0.00000 0.00000 -0.00059 -0.00059 2.10143 A34 1.30460 -0.00002 0.00000 -0.00067 -0.00067 1.30392 A35 0.94426 0.00003 0.00000 0.00021 0.00021 0.94447 A36 0.83670 0.00002 0.00000 0.00012 0.00012 0.83682 A37 0.86228 0.00001 0.00000 0.00016 0.00016 0.86244 A38 1.90323 0.00002 0.00000 0.00008 0.00008 1.90331 A39 2.35351 0.00000 0.00000 0.00001 0.00001 2.35352 A40 1.61211 0.00000 0.00000 0.00006 0.00006 1.61217 A41 2.02644 -0.00002 0.00000 -0.00009 -0.00009 2.02635 A42 2.06154 0.00002 0.00000 -0.00012 -0.00012 2.06142 A43 1.84330 0.00000 0.00000 0.00003 0.00003 1.84332 A44 0.83263 0.00001 0.00000 0.00013 0.00013 0.83276 A45 1.88357 0.00001 0.00000 -0.00006 -0.00006 1.88350 A46 1.76052 0.00002 0.00000 0.00028 0.00028 1.76080 A47 1.76032 0.00002 0.00000 0.00030 0.00030 1.76062 A48 0.85660 0.00001 0.00000 0.00023 0.00023 0.85682 A49 2.71585 0.00000 0.00000 0.00002 0.00002 2.71586 A50 1.42219 0.00000 0.00000 -0.00006 -0.00006 1.42213 A51 1.55075 0.00000 0.00000 0.00004 0.00004 1.55079 A52 1.87295 0.00000 0.00000 0.00017 0.00017 1.87312 A53 1.92422 0.00000 0.00000 -0.00014 -0.00014 1.92407 A54 1.98121 0.00001 0.00000 0.00001 0.00001 1.98122 A55 1.85476 0.00000 0.00000 0.00005 0.00005 1.85481 A56 1.90558 0.00001 0.00000 -0.00004 -0.00004 1.90554 A57 1.92016 -0.00002 0.00000 -0.00004 -0.00004 1.92012 A58 0.87181 0.00001 0.00000 0.00025 0.00025 0.87206 A59 1.38668 -0.00001 0.00000 0.00000 0.00000 1.38668 A60 2.15577 -0.00001 0.00000 0.00000 0.00000 2.15577 A61 1.49061 0.00001 0.00000 0.00004 0.00004 1.49065 A62 2.20262 -0.00001 0.00000 0.00028 0.00028 2.20290 A63 1.41679 0.00001 0.00000 -0.00007 -0.00007 1.41672 A64 2.08882 0.00001 0.00000 0.00007 0.00007 2.08889 A65 2.02213 0.00000 0.00000 -0.00002 -0.00002 2.02211 A66 2.10297 -0.00001 0.00000 -0.00007 -0.00007 2.10290 A67 1.57340 -0.00002 0.00000 0.00005 0.00005 1.57345 A68 2.02045 0.00001 0.00000 -0.00054 -0.00054 2.01990 A69 1.81845 -0.00001 0.00000 0.00026 0.00026 1.81870 A70 1.60400 0.00001 0.00000 -0.00066 -0.00066 1.60334 A71 2.06150 -0.00002 0.00000 -0.00005 -0.00005 2.06145 A72 2.10776 0.00001 0.00000 -0.00011 -0.00011 2.10765 A73 2.10133 0.00001 0.00000 0.00007 0.00007 2.10140 A74 1.57339 -0.00002 0.00000 -0.00016 -0.00016 1.57323 A75 2.02052 0.00001 0.00000 -0.00048 -0.00048 2.02004 A76 1.81832 -0.00001 0.00000 0.00006 0.00006 1.81838 A77 1.60413 0.00001 0.00000 -0.00057 -0.00057 1.60356 A78 2.06154 -0.00002 0.00000 -0.00003 -0.00003 2.06151 A79 2.10136 0.00001 0.00000 0.00004 0.00004 2.10140 A80 2.10769 0.00001 0.00000 -0.00009 -0.00009 2.10760 A81 0.87170 0.00001 0.00000 0.00013 0.00013 0.87183 A82 2.15584 -0.00001 0.00000 -0.00025 -0.00025 2.15558 A83 1.49068 0.00001 0.00000 0.00007 0.00007 1.49075 A84 1.38631 -0.00001 0.00000 -0.00016 -0.00016 1.38614 A85 1.41681 0.00001 0.00000 -0.00007 -0.00007 1.41674 A86 2.20218 -0.00001 0.00000 -0.00001 -0.00001 2.20217 A87 2.10292 -0.00001 0.00000 -0.00004 -0.00004 2.10287 A88 2.08899 0.00001 0.00000 0.00014 0.00014 2.08913 A89 2.02210 0.00000 0.00000 0.00005 0.00005 2.02215 A90 1.86371 0.00000 0.00000 0.00008 0.00008 1.86379 A91 0.84389 -0.00002 0.00000 0.00013 0.00013 0.84402 A92 1.95476 0.00001 0.00000 0.00010 0.00010 1.95486 A93 2.19465 -0.00001 0.00000 0.00012 0.00012 2.19477 A94 1.55142 -0.00001 0.00000 -0.00010 -0.00010 1.55133 A95 2.71606 0.00000 0.00000 0.00010 0.00010 2.71616 A96 1.42110 0.00000 0.00000 -0.00010 -0.00010 1.42099 A97 1.98124 0.00001 0.00000 0.00002 0.00002 1.98126 A98 1.90547 0.00001 0.00000 0.00002 0.00002 1.90549 A99 1.92032 -0.00002 0.00000 -0.00013 -0.00013 1.92018 A100 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A101 1.92391 0.00000 0.00000 -0.00001 -0.00001 1.92390 A102 1.85471 0.00000 0.00000 0.00010 0.00010 1.85481 A103 1.86501 0.00000 0.00000 0.00011 0.00011 1.86512 A104 0.84440 -0.00002 0.00000 0.00013 0.00013 0.84453 A105 1.95611 0.00000 0.00000 0.00016 0.00016 1.95627 A106 2.19583 -0.00001 0.00000 0.00013 0.00013 2.19596 D1 0.00939 0.00001 0.00000 0.00020 0.00020 0.00959 D2 2.67945 0.00001 0.00000 0.00119 0.00119 2.68064 D3 -1.82585 -0.00002 0.00000 0.00016 0.00016 -1.82570 D4 -2.34655 -0.00001 0.00000 0.00017 0.00017 -2.34638 D5 -1.52429 0.00000 0.00000 0.00023 0.00023 -1.52406 D6 -3.12908 0.00001 0.00000 -0.00002 -0.00002 -3.12911 D7 -0.45902 0.00002 0.00000 0.00096 0.00096 -0.45806 D8 1.31886 -0.00001 0.00000 -0.00007 -0.00007 1.31879 D9 0.79816 -0.00001 0.00000 -0.00005 -0.00005 0.79811 D10 1.62042 0.00001 0.00000 0.00000 0.00000 1.62043 D11 1.56059 0.00001 0.00000 -0.00005 -0.00005 1.56054 D12 -2.05253 0.00001 0.00000 0.00094 0.00094 -2.05160 D13 -0.27465 -0.00002 0.00000 -0.00010 -0.00010 -0.27475 D14 -0.79535 -0.00001 0.00000 -0.00008 -0.00008 -0.79543 D15 0.02691 0.00000 0.00000 -0.00003 -0.00003 0.02689 D16 -0.01517 -0.00001 0.00000 -0.00041 -0.00041 -0.01557 D17 1.08326 0.00000 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0.00022 0.00022 -2.95682 D254 2.38788 0.00002 0.00000 -0.00003 -0.00003 2.38784 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.654380D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4097 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.8286 -DE/DX = 0.0 ! ! R5 R(1,23) 2.4157 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4102 -DE/DX = 0.0001 ! ! R7 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R8 R(2,13) 2.6354 -DE/DX = 0.0 ! ! R9 R(2,14) 2.1707 -DE/DX = 0.0 ! ! R10 R(2,19) 2.56 -DE/DX = 0.0 ! ! R11 R(2,21) 2.8343 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R13 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R14 R(3,10) 2.8347 -DE/DX = 0.0 ! ! R15 R(3,11) 2.1707 -DE/DX = 0.0 ! ! R16 R(3,12) 2.6353 -DE/DX = 0.0 ! ! R17 R(3,16) 2.56 -DE/DX = 0.0 ! ! R18 R(4,5) 1.4097 -DE/DX = 0.0 ! ! R19 R(4,8) 1.2206 -DE/DX = -0.0001 ! ! R20 R(4,11) 2.8284 -DE/DX = 0.0 ! ! R21 R(4,20) 2.4174 -DE/DX = 0.0 ! ! R22 R(5,20) 2.7597 -DE/DX = 0.0 ! ! R23 R(5,23) 2.7578 -DE/DX = 0.0 ! ! R24 R(6,13) 2.6459 -DE/DX = 0.0 ! ! R25 R(6,14) 2.4255 -DE/DX = 0.0 ! ! R26 R(7,11) 2.4251 -DE/DX = 0.0 ! ! R27 R(7,12) 2.6453 -DE/DX = 0.0 ! ! R28 R(8,20) 2.6936 -DE/DX = 0.0 ! ! R29 R(9,23) 2.6925 -DE/DX = 0.0 ! ! R30 R(10,11) 1.4897 -DE/DX = 0.0001 ! ! R31 R(10,15) 1.1261 -DE/DX = 0.0 ! ! R32 R(10,20) 1.124 -DE/DX = 0.0 ! ! R33 R(10,21) 1.5219 -DE/DX = 0.0001 ! ! R34 R(11,12) 1.3943 -DE/DX = 0.0001 ! ! R35 R(11,16) 1.1022 -DE/DX = 0.0 ! ! R36 R(12,13) 1.3965 -DE/DX = 0.0003 ! ! R37 R(12,17) 1.0994 -DE/DX = 0.0001 ! ! R38 R(13,14) 1.3943 -DE/DX = 0.0001 ! ! R39 R(13,18) 1.0994 -DE/DX = 0.0001 ! ! R40 R(14,19) 1.1022 -DE/DX = 0.0 ! ! R41 R(14,21) 1.4896 -DE/DX = 0.0001 ! ! R42 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R43 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.049 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.8429 -DE/DX = 0.0 ! ! A3 A(2,1,23) 92.3582 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.1079 -DE/DX = 0.0 ! ! A5 A(5,1,14) 118.1058 -DE/DX = 0.0 ! ! A6 A(9,1,14) 105.6185 -DE/DX = 0.0 ! ! A7 A(14,1,23) 47.7079 -DE/DX = 0.0 ! ! A8 A(1,2,3) 106.9853 -DE/DX = 0.0 ! ! A9 A(1,2,6) 120.3951 -DE/DX = 0.0 ! ! A10 A(1,2,13) 130.9502 -DE/DX = 0.0 ! ! A11 A(1,2,19) 89.6124 -DE/DX = 0.0 ! ! A12 A(1,2,21) 79.2469 -DE/DX = 0.0 ! ! A13 A(3,2,6) 125.9519 -DE/DX = 0.0 ! ! A14 A(3,2,13) 89.8476 -DE/DX = 0.0 ! ! A15 A(3,2,14) 107.4261 -DE/DX = 0.0 ! ! A16 A(3,2,19) 132.6917 -DE/DX = 0.0 ! ! A17 A(3,2,21) 91.1251 -DE/DX = 0.0 ! ! A18 A(6,2,19) 74.7715 -DE/DX = 0.0 ! ! A19 A(6,2,21) 120.4701 -DE/DX = 0.0 ! ! A20 A(13,2,19) 49.403 -DE/DX = 0.0 ! ! A21 A(13,2,21) 54.1087 -DE/DX = 0.0 ! ! A22 A(19,2,21) 47.9438 -DE/DX = 0.0 ! ! A23 A(2,3,4) 106.9906 -DE/DX = 0.0 ! ! A24 A(2,3,7) 125.9554 -DE/DX = 0.0 ! ! A25 A(2,3,10) 91.1335 -DE/DX = 0.0 ! ! A26 A(2,3,11) 107.4355 -DE/DX = 0.0 ! ! A27 A(2,3,12) 89.8548 -DE/DX = 0.0 ! ! A28 A(2,3,16) 132.7007 -DE/DX = 0.0 ! ! A29 A(4,3,7) 120.4013 -DE/DX = 0.0 ! ! A30 A(4,3,10) 79.2483 -DE/DX = 0.0 ! ! A31 A(4,3,12) 130.9436 -DE/DX = 0.0 ! ! A32 A(4,3,16) 89.6017 -DE/DX = 0.0 ! ! A33 A(7,3,10) 120.4369 -DE/DX = 0.0 ! ! A34 A(7,3,16) 74.7478 -DE/DX = 0.0 ! ! A35 A(10,3,12) 54.1022 -DE/DX = 0.0 ! ! A36 A(10,3,16) 47.9395 -DE/DX = 0.0 ! ! A37 A(12,3,16) 49.4048 -DE/DX = 0.0 ! ! A38 A(3,4,5) 109.0471 -DE/DX = 0.0 ! ! A39 A(3,4,8) 134.8464 -DE/DX = 0.0 ! ! A40 A(3,4,20) 92.3669 -DE/DX = 0.0 ! ! A41 A(5,4,8) 116.1063 -DE/DX = 0.0 ! ! A42 A(5,4,11) 118.1174 -DE/DX = 0.0 ! ! A43 A(8,4,11) 105.613 -DE/DX = 0.0 ! ! A44 A(11,4,20) 47.7063 -DE/DX = 0.0 ! ! A45 A(1,5,4) 107.9204 -DE/DX = 0.0 ! ! A46 A(1,5,20) 100.8703 -DE/DX = 0.0 ! ! A47 A(4,5,23) 100.8588 -DE/DX = 0.0 ! ! A48 A(20,5,23) 49.0795 -DE/DX = 0.0 ! ! A49 A(3,10,15) 155.6065 -DE/DX = 0.0 ! ! A50 A(3,10,20) 81.4856 -DE/DX = 0.0 ! ! A51 A(3,10,21) 88.8513 -DE/DX = 0.0 ! ! A52 A(11,10,15) 107.3123 -DE/DX = 0.0 ! ! A53 A(11,10,20) 110.2494 -DE/DX = 0.0 ! ! A54 A(11,10,21) 113.5147 -DE/DX = 0.0 ! ! A55 A(15,10,20) 106.2699 -DE/DX = 0.0 ! ! A56 A(15,10,21) 109.1818 -DE/DX = 0.0 ! ! A57 A(20,10,21) 110.0171 -DE/DX = 0.0 ! ! A58 A(4,11,7) 49.9509 -DE/DX = 0.0 ! ! A59 A(4,11,10) 79.4506 -DE/DX = 0.0 ! ! A60 A(4,11,12) 123.5164 -DE/DX = 0.0 ! ! A61 A(4,11,16) 85.4054 -DE/DX = 0.0 ! ! A62 A(7,11,10) 126.2007 -DE/DX = 0.0 ! ! A63 A(7,11,16) 81.1763 -DE/DX = 0.0 ! ! A64 A(10,11,12) 119.6803 -DE/DX = 0.0 ! ! A65 A(10,11,16) 115.8597 -DE/DX = 0.0 ! ! A66 A(12,11,16) 120.4915 -DE/DX = 0.0 ! ! A67 A(3,12,13) 90.1489 -DE/DX = 0.0 ! ! A68 A(3,12,17) 115.763 -DE/DX = 0.0 ! ! A69 A(7,12,13) 104.1893 -DE/DX = 0.0 ! ! A70 A(7,12,17) 91.9026 -DE/DX = 0.0 ! ! A71 A(11,12,13) 118.1155 -DE/DX = 0.0 ! ! A72 A(11,12,17) 120.7656 -DE/DX = 0.0 ! ! A73 A(13,12,17) 120.3974 -DE/DX = 0.0 ! ! A74 A(2,13,12) 90.1487 -DE/DX = 0.0 ! ! A75 A(2,13,18) 115.7675 -DE/DX = 0.0 ! ! A76 A(6,13,12) 104.182 -DE/DX = 0.0 ! ! A77 A(6,13,18) 91.91 -DE/DX = 0.0 ! ! A78 A(12,13,14) 118.1177 -DE/DX = 0.0 ! ! A79 A(12,13,18) 120.3988 -DE/DX = 0.0 ! ! A80 A(14,13,18) 120.7619 -DE/DX = 0.0 ! ! A81 A(1,14,6) 49.9448 -DE/DX = 0.0 ! ! A82 A(1,14,13) 123.5203 -DE/DX = 0.0 ! ! A83 A(1,14,19) 85.4097 -DE/DX = 0.0 ! ! A84 A(1,14,21) 79.4294 -DE/DX = 0.0 ! ! A85 A(6,14,19) 81.1771 -DE/DX = 0.0 ! ! A86 A(6,14,21) 126.1755 -DE/DX = 0.0 ! ! A87 A(13,14,19) 120.4882 -DE/DX = 0.0 ! ! A88 A(13,14,21) 119.6902 -DE/DX = 0.0 ! ! A89 A(19,14,21) 115.8578 -DE/DX = 0.0 ! ! A90 A(4,20,10) 106.7828 -DE/DX = 0.0 ! ! A91 A(5,20,8) 48.3511 -DE/DX = 0.0 ! ! A92 A(5,20,10) 111.9994 -DE/DX = 0.0 ! ! A93 A(8,20,10) 125.7444 -DE/DX = 0.0 ! ! A94 A(2,21,10) 88.8901 -DE/DX = 0.0 ! ! A95 A(2,21,22) 155.6188 -DE/DX = 0.0 ! ! A96 A(2,21,23) 81.4228 -DE/DX = 0.0 ! ! A97 A(10,21,14) 113.5168 -DE/DX = 0.0 ! ! A98 A(10,21,22) 109.1752 -DE/DX = 0.0 ! ! A99 A(10,21,23) 110.0262 -DE/DX = 0.0 ! ! A100 A(14,21,22) 107.3282 -DE/DX = 0.0 ! ! A101 A(14,21,23) 110.2321 -DE/DX = 0.0 ! ! A102 A(22,21,23) 106.2668 -DE/DX = 0.0 ! ! A103 A(1,23,21) 106.857 -DE/DX = 0.0 ! ! A104 A(5,23,9) 48.3805 -DE/DX = 0.0 ! ! A105 A(5,23,21) 112.0767 -DE/DX = 0.0 ! ! A106 A(9,23,21) 125.8119 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.538 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 153.5212 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -104.6138 -DE/DX = 0.0 ! ! D4 D(5,1,2,19) -134.4476 -DE/DX = 0.0 ! ! D5 D(5,1,2,21) -87.3353 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -179.2833 -DE/DX = 0.0 ! ! D7 D(9,1,2,6) -26.3001 -DE/DX = 0.0 ! ! D8 D(9,1,2,13) 75.565 -DE/DX = 0.0 ! ! D9 D(9,1,2,19) 45.7311 -DE/DX = 0.0 ! ! D10 D(9,1,2,21) 92.8435 -DE/DX = 0.0 ! ! D11 D(23,1,2,3) 89.4152 -DE/DX = 0.0 ! ! D12 D(23,1,2,6) -117.6016 -DE/DX = 0.0 ! ! D13 D(23,1,2,13) -15.7365 -DE/DX = 0.0 ! ! D14 D(23,1,2,19) -45.5704 -DE/DX = 0.0 ! ! D15 D(23,1,2,21) 1.5419 -DE/DX = 0.0 ! ! D16 D(2,1,5,4) -0.869 -DE/DX = 0.0 ! ! D17 D(2,1,5,20) 62.0663 -DE/DX = 0.0 ! ! D18 D(9,1,5,4) 178.9899 -DE/DX = 0.0 ! ! D19 D(9,1,5,20) -118.0748 -DE/DX = 0.0 ! ! D20 D(14,1,5,4) -54.0227 -DE/DX = 0.0 ! ! D21 D(14,1,5,20) 8.9126 -DE/DX = 0.0 ! ! D22 D(5,1,14,6) 121.9369 -DE/DX = 0.0 ! ! D23 D(5,1,14,13) 80.3907 -DE/DX = 0.0 ! ! D24 D(5,1,14,19) -155.7366 -DE/DX = 0.0 ! ! D25 D(5,1,14,21) -38.3444 -DE/DX = 0.0 ! ! D26 D(9,1,14,6) -106.2021 -DE/DX = 0.0 ! ! D27 D(9,1,14,13) -147.7483 -DE/DX = 0.0 ! ! D28 D(9,1,14,19) -23.8757 -DE/DX = 0.0 ! ! D29 D(9,1,14,21) 93.5165 -DE/DX = 0.0 ! ! D30 D(23,1,14,6) 179.6077 -DE/DX = 0.0 ! ! D31 D(23,1,14,13) 138.0615 -DE/DX = 0.0 ! ! D32 D(23,1,14,19) -98.0659 -DE/DX = 0.0 ! ! D33 D(23,1,14,21) 19.3263 -DE/DX = 0.0 ! ! D34 D(2,1,23,21) -3.9941 -DE/DX = 0.0 ! ! D35 D(14,1,23,21) -26.7764 -DE/DX = 0.0 ! ! D36 D(1,2,3,4) -0.0052 -DE/DX = 0.0 ! ! D37 D(1,2,3,7) 151.0785 -DE/DX = 0.0 ! ! D38 D(1,2,3,10) -79.1074 -DE/DX = 0.0 ! ! D39 D(1,2,3,11) -106.1494 -DE/DX = 0.0 ! ! D40 D(1,2,3,12) -133.1978 -DE/DX = 0.0 ! ! D41 D(1,2,3,16) -105.7928 -DE/DX = 0.0 ! ! D42 D(6,2,3,4) -151.0571 -DE/DX = 0.0 ! ! D43 D(6,2,3,7) 0.0267 -DE/DX = 0.0 ! ! D44 D(6,2,3,10) 129.8408 -DE/DX = 0.0 ! ! D45 D(6,2,3,11) 102.7988 -DE/DX = 0.0 ! ! D46 D(6,2,3,12) 75.7504 -DE/DX = 0.0 ! ! D47 D(6,2,3,16) 103.1554 -DE/DX = 0.0 ! ! D48 D(13,2,3,4) 133.1899 -DE/DX = 0.0 ! ! D49 D(13,2,3,7) -75.7263 -DE/DX = 0.0 ! ! D50 D(13,2,3,10) 54.0878 -DE/DX = 0.0 ! ! D51 D(13,2,3,11) 27.0458 -DE/DX = 0.0 ! ! D52 D(13,2,3,12) -0.0026 -DE/DX = 0.0 ! ! D53 D(13,2,3,16) 27.4024 -DE/DX = 0.0 ! ! D54 D(14,2,3,4) 106.1429 -DE/DX = 0.0 ! ! D55 D(14,2,3,7) -102.7733 -DE/DX = 0.0 ! ! D56 D(14,2,3,10) 27.0408 -DE/DX = 0.0 ! ! D57 D(14,2,3,11) -0.0012 -DE/DX = 0.0 ! ! D58 D(14,2,3,12) -27.0496 -DE/DX = 0.0 ! ! D59 D(14,2,3,16) 0.3554 -DE/DX = 0.0 ! ! D60 D(19,2,3,4) 105.7874 -DE/DX = 0.0 ! ! D61 D(19,2,3,7) -103.1288 -DE/DX = 0.0 ! ! D62 D(19,2,3,10) 26.6853 -DE/DX = 0.0 ! ! D63 D(19,2,3,11) -0.3568 -DE/DX = 0.0 ! ! D64 D(19,2,3,12) -27.4052 -DE/DX = 0.0 ! ! D65 D(19,2,3,16) -0.0001 -DE/DX = 0.0 ! ! D66 D(21,2,3,4) 79.093 -DE/DX = 0.0 ! ! D67 D(21,2,3,7) -129.8232 -DE/DX = 0.0 ! ! D68 D(21,2,3,10) -0.0091 -DE/DX = 0.0 ! ! D69 D(21,2,3,11) -27.0511 -DE/DX = 0.0 ! ! D70 D(21,2,3,12) -54.0995 -DE/DX = 0.0 ! ! D71 D(21,2,3,16) -26.6945 -DE/DX = 0.0 ! ! D72 D(1,2,13,12) 112.6159 -DE/DX = 0.0 ! ! D73 D(1,2,13,18) -123.1107 -DE/DX = 0.0 ! ! D74 D(3,2,13,12) 0.0049 -DE/DX = 0.0 ! ! D75 D(3,2,13,18) 124.2782 -DE/DX = 0.0 ! ! D76 D(19,2,13,12) 153.5486 -DE/DX = 0.0 ! ! D77 D(19,2,13,18) -82.178 -DE/DX = 0.0 ! ! D78 D(21,2,13,12) 91.5041 -DE/DX = 0.0 ! ! D79 D(21,2,13,18) -144.2226 -DE/DX = 0.0 ! ! D80 D(1,2,21,10) 107.095 -DE/DX = 0.0 ! ! D81 D(1,2,21,22) -114.0478 -DE/DX = 0.0 ! ! D82 D(1,2,21,23) -3.3501 -DE/DX = 0.0 ! ! D83 D(3,2,21,10) 0.0169 -DE/DX = 0.0 ! ! D84 D(3,2,21,22) 138.8741 -DE/DX = 0.0 ! ! D85 D(3,2,21,23) -110.4282 -DE/DX = 0.0 ! ! D86 D(6,2,21,10) -133.8406 -DE/DX = 0.0 ! ! D87 D(6,2,21,22) 5.0166 -DE/DX = 0.0 ! ! D88 D(6,2,21,23) 115.7143 -DE/DX = 0.0 ! ! D89 D(13,2,21,10) -88.9806 -DE/DX = 0.0 ! ! D90 D(13,2,21,22) 49.8766 -DE/DX = 0.0 ! ! D91 D(13,2,21,23) 160.5743 -DE/DX = 0.0 ! ! D92 D(19,2,21,10) -153.5784 -DE/DX = 0.0 ! ! D93 D(19,2,21,22) -14.7212 -DE/DX = 0.0 ! ! D94 D(19,2,21,23) 95.9765 -DE/DX = 0.0 ! ! D95 D(2,3,4,5) -0.5291 -DE/DX = 0.0 ! ! D96 D(2,3,4,8) 179.2806 -DE/DX = 0.0 ! ! D97 D(2,3,4,20) -89.4331 -DE/DX = 0.0 ! ! D98 D(7,3,4,5) -153.5412 -DE/DX = 0.0 ! ! D99 D(7,3,4,8) 26.2685 -DE/DX = 0.0 ! ! D100 D(7,3,4,20) 117.5548 -DE/DX = 0.0 ! ! D101 D(10,3,4,5) 87.3524 -DE/DX = 0.0 ! ! D102 D(10,3,4,8) -92.8378 -DE/DX = 0.0 ! ! D103 D(10,3,4,20) -1.5515 -DE/DX = 0.0 ! ! D104 D(12,3,4,5) 104.6345 -DE/DX = 0.0 ! ! D105 D(12,3,4,8) -75.5558 -DE/DX = 0.0 ! ! D106 D(12,3,4,20) 15.7305 -DE/DX = 0.0 ! ! D107 D(16,3,4,5) 134.4633 -DE/DX = 0.0 ! ! D108 D(16,3,4,8) -45.727 -DE/DX = 0.0 ! ! D109 D(16,3,4,20) 45.5593 -DE/DX = 0.0 ! ! D110 D(2,3,10,15) -138.7038 -DE/DX = 0.0 ! ! D111 D(2,3,10,20) 110.4545 -DE/DX = 0.0 ! ! D112 D(2,3,10,21) 0.0169 -DE/DX = 0.0 ! ! D113 D(4,3,10,15) 114.2143 -DE/DX = 0.0 ! ! D114 D(4,3,10,20) 3.3726 -DE/DX = 0.0 ! ! D115 D(4,3,10,21) -107.0649 -DE/DX = 0.0 ! ! D116 D(7,3,10,15) -4.8545 -DE/DX = 0.0 ! ! D117 D(7,3,10,20) -115.6962 -DE/DX = 0.0 ! ! D118 D(7,3,10,21) 133.8662 -DE/DX = 0.0 ! ! D119 D(12,3,10,15) -49.7038 -DE/DX = 0.0 ! ! D120 D(12,3,10,20) -160.5454 -DE/DX = 0.0 ! ! D121 D(12,3,10,21) 89.017 -DE/DX = 0.0 ! ! D122 D(16,3,10,15) 14.9025 -DE/DX = 0.0 ! ! D123 D(16,3,10,20) -95.9391 -DE/DX = 0.0 ! ! D124 D(16,3,10,21) 153.6233 -DE/DX = 0.0 ! ! D125 D(2,3,12,13) 0.0049 -DE/DX = 0.0 ! ! D126 D(2,3,12,17) -124.2654 -DE/DX = 0.0 ! ! D127 D(4,3,12,13) -112.6177 -DE/DX = 0.0 ! ! D128 D(4,3,12,17) 123.1119 -DE/DX = 0.0 ! ! D129 D(10,3,12,13) -91.4996 -DE/DX = 0.0 ! ! D130 D(10,3,12,17) 144.2301 -DE/DX = 0.0 ! ! D131 D(16,3,12,13) -153.5414 -DE/DX = 0.0 ! ! D132 D(16,3,12,17) 82.1883 -DE/DX = 0.0 ! ! D133 D(3,4,5,1) 0.8657 -DE/DX = 0.0 ! ! D134 D(3,4,5,23) -62.0664 -DE/DX = 0.0 ! ! D135 D(8,4,5,1) -178.9841 -DE/DX = 0.0 ! ! D136 D(8,4,5,23) 118.0839 -DE/DX = 0.0 ! ! D137 D(11,4,5,1) 54.0267 -DE/DX = 0.0 ! ! D138 D(11,4,5,23) -8.9053 -DE/DX = 0.0 ! ! D139 D(5,4,11,7) -121.9309 -DE/DX = 0.0 ! ! D140 D(5,4,11,10) 38.3487 -DE/DX = 0.0 ! ! D141 D(5,4,11,12) -80.3878 -DE/DX = 0.0 ! ! D142 D(5,4,11,16) 155.74 -DE/DX = 0.0 ! ! D143 D(8,4,11,7) 106.2058 -DE/DX = 0.0 ! ! D144 D(8,4,11,10) -93.5145 -DE/DX = 0.0 ! ! D145 D(8,4,11,12) 147.749 -DE/DX = 0.0 ! ! D146 D(8,4,11,16) 23.8767 -DE/DX = 0.0 ! ! D147 D(20,4,11,7) -179.6241 -DE/DX = 0.0 ! ! D148 D(20,4,11,10) -19.3444 -DE/DX = 0.0 ! ! D149 D(20,4,11,12) -138.0809 -DE/DX = 0.0 ! ! D150 D(20,4,11,16) 98.0468 -DE/DX = 0.0 ! ! D151 D(3,4,20,10) 4.018 -DE/DX = 0.0 ! ! D152 D(11,4,20,10) 26.7935 -DE/DX = 0.0 ! ! D153 D(1,5,20,8) -137.5666 -DE/DX = 0.0 ! ! D154 D(1,5,20,10) -18.6291 -DE/DX = 0.0 ! ! D155 D(23,5,20,8) -172.7212 -DE/DX = 0.0 ! ! D156 D(23,5,20,10) -53.7837 -DE/DX = 0.0 ! ! D157 D(4,5,23,9) 137.5711 -DE/DX = 0.0 ! ! D158 D(4,5,23,21) 18.6053 -DE/DX = 0.0 ! ! D159 D(20,5,23,9) 172.7466 -DE/DX = 0.0 ! ! D160 D(20,5,23,21) 53.7808 -DE/DX = 0.0 ! ! D161 D(2,6,13,14) -59.1216 -DE/DX = 0.0 ! ! D162 D(3,7,11,12) -110.5477 -DE/DX = 0.0 ! ! D163 D(15,10,11,4) 149.4983 -DE/DX = 0.0 ! ! D164 D(15,10,11,7) 168.1668 -DE/DX = 0.0 ! ! D165 D(15,10,11,12) -87.7944 -DE/DX = 0.0 ! ! D166 D(15,10,11,16) 69.9156 -DE/DX = 0.0 ! ! D167 D(20,10,11,4) 34.1717 -DE/DX = 0.0 ! ! D168 D(20,10,11,7) 52.8402 -DE/DX = 0.0 ! ! D169 D(20,10,11,12) 156.879 -DE/DX = 0.0 ! ! D170 D(20,10,11,16) -45.4111 -DE/DX = 0.0 ! ! D171 D(21,10,11,4) -89.7743 -DE/DX = 0.0 ! ! D172 D(21,10,11,7) -71.1058 -DE/DX = 0.0 ! ! D173 D(21,10,11,12) 32.933 -DE/DX = 0.0 ! ! D174 D(21,10,11,16) -169.357 -DE/DX = 0.0 ! ! D175 D(3,10,20,4) -2.1298 -DE/DX = 0.0 ! ! D176 D(3,10,20,5) -34.2668 -DE/DX = 0.0 ! ! D177 D(3,10,20,8) 19.4119 -DE/DX = 0.0 ! ! D178 D(11,10,20,4) -42.4399 -DE/DX = 0.0 ! ! D179 D(11,10,20,5) -74.577 -DE/DX = 0.0 ! ! D180 D(11,10,20,8) -20.8982 -DE/DX = 0.0 ! ! D181 D(15,10,20,4) -158.4215 -DE/DX = 0.0 ! ! D182 D(15,10,20,5) 169.4414 -DE/DX = 0.0 ! ! D183 D(15,10,20,8) -136.8798 -DE/DX = 0.0 ! ! D184 D(21,10,20,4) 83.505 -DE/DX = 0.0 ! ! D185 D(21,10,20,5) 51.3679 -DE/DX = 0.0 ! ! D186 D(21,10,20,8) 105.0467 -DE/DX = 0.0 ! ! D187 D(3,10,21,2) -0.0084 -DE/DX = 0.0 ! ! D188 D(3,10,21,14) -43.6117 -DE/DX = 0.0 ! ! D189 D(3,10,21,22) -163.2968 -DE/DX = 0.0 ! ! D190 D(3,10,21,23) 80.4461 -DE/DX = 0.0 ! ! D191 D(11,10,21,2) 43.556 -DE/DX = 0.0 ! ! D192 D(11,10,21,14) -0.0473 -DE/DX = 0.0 ! ! D193 D(11,10,21,22) -119.7323 -DE/DX = 0.0 ! ! D194 D(11,10,21,23) 124.0105 -DE/DX = 0.0 ! ! D195 D(15,10,21,2) 163.2242 -DE/DX = 0.0 ! ! D196 D(15,10,21,14) 119.6209 -DE/DX = 0.0 ! ! D197 D(15,10,21,22) -0.0641 -DE/DX = 0.0 ! ! D198 D(15,10,21,23) -116.3212 -DE/DX = 0.0 ! ! D199 D(20,10,21,2) -80.5162 -DE/DX = 0.0 ! ! D200 D(20,10,21,14) -124.1195 -DE/DX = 0.0 ! ! D201 D(20,10,21,22) 116.1954 -DE/DX = 0.0 ! ! D202 D(20,10,21,23) -0.0617 -DE/DX = 0.0 ! ! D203 D(4,11,12,13) 62.7797 -DE/DX = 0.0 ! ! D204 D(4,11,12,17) -107.5267 -DE/DX = 0.0 ! ! D205 D(10,11,12,13) -34.3843 -DE/DX = 0.0 ! ! D206 D(10,11,12,17) 155.3093 -DE/DX = 0.0 ! ! D207 D(16,11,12,13) 168.9498 -DE/DX = 0.0 ! ! D208 D(16,11,12,17) -1.3565 -DE/DX = 0.0 ! ! D209 D(3,12,13,2) -0.0026 -DE/DX = 0.0 ! ! D210 D(3,12,13,6) -19.5269 -DE/DX = 0.0 ! ! D211 D(3,12,13,14) 49.973 -DE/DX = 0.0 ! ! D212 D(3,12,13,18) -120.3694 -DE/DX = 0.0 ! ! D213 D(7,12,13,2) 19.5207 -DE/DX = 0.0 ! ! D214 D(7,12,13,6) -0.0036 -DE/DX = 0.0 ! ! D215 D(7,12,13,14) 69.4963 -DE/DX = 0.0 ! ! D216 D(7,12,13,18) -100.8461 -DE/DX = 0.0 ! ! D217 D(11,12,13,2) -49.9851 -DE/DX = 0.0 ! ! D218 D(11,12,13,6) -69.5093 -DE/DX = 0.0 ! ! D219 D(11,12,13,14) -0.0095 -DE/DX = 0.0 ! ! D220 D(11,12,13,18) -170.3519 -DE/DX = 0.0 ! ! D221 D(17,12,13,2) 120.3584 -DE/DX = 0.0 ! ! D222 D(17,12,13,6) 100.8341 -DE/DX = 0.0 ! ! D223 D(17,12,13,14) 170.334 -DE/DX = 0.0 ! ! D224 D(17,12,13,18) -0.0084 -DE/DX = 0.0 ! ! D225 D(12,13,14,1) -62.7705 -DE/DX = 0.0 ! ! D226 D(12,13,14,19) -168.9471 -DE/DX = 0.0 ! ! D227 D(12,13,14,21) 34.3743 -DE/DX = 0.0 ! ! D228 D(18,13,14,1) 107.5353 -DE/DX = 0.0 ! ! D229 D(18,13,14,19) 1.3587 -DE/DX = 0.0 ! ! D230 D(18,13,14,21) -155.3199 -DE/DX = 0.0 ! ! D231 D(1,14,21,10) 89.8391 -DE/DX = 0.0 ! ! D232 D(1,14,21,22) -149.4296 -DE/DX = 0.0 ! ! D233 D(1,14,21,23) -34.1068 -DE/DX = 0.0 ! ! D234 D(6,14,21,10) 71.1802 -DE/DX = 0.0 ! ! D235 D(6,14,21,22) -168.0885 -DE/DX = 0.0 ! ! D236 D(6,14,21,23) -52.7658 -DE/DX = 0.0 ! ! D237 D(13,14,21,10) -32.8624 -DE/DX = 0.0 ! ! D238 D(13,14,21,22) 87.8689 -DE/DX = 0.0 ! ! D239 D(13,14,21,23) -156.8083 -DE/DX = 0.0 ! ! D240 D(19,14,21,10) 169.4161 -DE/DX = 0.0 ! ! D241 D(19,14,21,22) -69.8526 -DE/DX = 0.0 ! ! D242 D(19,14,21,23) 45.4701 -DE/DX = 0.0 ! ! D243 D(2,21,23,1) 2.1179 -DE/DX = 0.0 ! ! D244 D(2,21,23,5) 34.2944 -DE/DX = 0.0 ! ! D245 D(2,21,23,9) -19.4648 -DE/DX = 0.0 ! ! D246 D(10,21,23,1) -83.5335 -DE/DX = 0.0 ! ! D247 D(10,21,23,5) -51.357 -DE/DX = 0.0 ! ! D248 D(10,21,23,9) -105.1162 -DE/DX = 0.0 ! ! D249 D(14,21,23,1) 42.4081 -DE/DX = 0.0 ! ! D250 D(14,21,23,5) 74.5846 -DE/DX = 0.0 ! ! D251 D(14,21,23,9) 20.8254 -DE/DX = 0.0 ! ! D252 D(22,21,23,1) 158.3979 -DE/DX = 0.0 ! ! D253 D(22,21,23,5) -169.4256 -DE/DX = 0.0 ! ! D254 D(22,21,23,9) 136.8152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424550 1.142378 -0.238505 2 6 0 -0.292566 0.705539 -1.100230 3 6 0 -0.294855 -0.704610 -1.099815 4 6 0 -1.428113 -1.137386 -0.237775 5 8 0 -2.078761 0.003687 0.273927 6 1 0 0.065180 1.346187 -1.909762 7 1 0 0.061170 -1.346946 -1.908766 8 8 0 -1.890297 -2.215626 0.099294 9 8 0 -1.883267 2.222295 0.097939 10 6 0 0.964093 -0.761983 1.439361 11 6 0 1.367058 -1.357359 0.134664 12 6 0 2.304013 -0.702021 -0.663279 13 6 0 2.306348 0.694441 -0.663557 14 6 0 1.371488 1.353267 0.133944 15 1 0 1.690914 -1.132575 2.215572 16 1 0 1.206051 -2.442855 0.031373 17 1 0 2.911317 -1.259487 -1.390710 18 1 0 2.915615 1.249609 -1.391115 19 1 0 1.214174 2.439252 0.030090 20 1 0 -0.046999 -1.145361 1.746215 21 6 0 0.965981 0.759899 1.438751 22 1 0 1.692881 1.129187 2.215510 23 1 0 -0.044429 1.146200 1.744191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488216 0.000000 3 C 2.330115 1.410152 0.000000 4 C 2.279767 2.330165 1.488180 0.000000 5 O 1.409680 2.360381 2.360333 1.409691 0.000000 6 H 2.248095 1.092590 2.234146 3.345683 3.341748 7 H 3.345725 2.234180 1.092590 2.248130 3.341806 8 O 3.406937 3.539040 2.503291 1.220586 2.234136 9 O 1.220588 2.503295 3.538989 3.406953 2.234147 10 C 3.485318 3.190977 2.834723 2.945566 3.347155 11 C 3.765769 2.921448 2.170707 2.828441 3.707494 12 C 4.181438 2.985694 2.635277 3.781449 4.537079 13 C 3.781656 2.635367 2.985619 4.181277 4.537092 14 C 2.828608 2.170671 2.921253 3.765540 3.707450 15 H 4.572092 4.278714 3.888215 3.968282 4.389935 16 H 4.454974 3.665892 2.560038 2.952204 4.102973 17 H 5.088839 3.769691 3.266810 4.491639 5.409945 18 H 4.491886 3.266963 3.769740 5.088802 5.410035 19 H 2.952438 2.560009 3.665750 4.454859 4.103030 20 H 3.327238 3.404171 2.890601 2.417386 2.759711 21 C 2.945186 2.834311 3.190424 3.484554 3.346510 22 H 3.967460 3.887879 4.278467 4.571276 4.388825 23 H 2.415747 2.889028 3.402437 3.325287 2.757811 6 7 8 9 10 6 H 0.000000 7 H 2.693136 0.000000 8 O 4.532847 2.931746 0.000000 9 O 2.931701 4.532901 4.437926 0.000000 10 C 4.058207 3.516733 3.472233 4.337371 0.000000 11 C 3.630939 2.425089 3.368714 4.835274 1.489660 12 C 3.280434 2.645281 4.523799 5.163757 2.494008 13 C 2.645871 3.280036 5.163551 4.524057 2.888786 14 C 2.425536 3.630530 4.835022 3.368967 2.518802 15 H 5.079926 4.439841 4.298454 5.339877 1.126104 16 H 4.407542 2.505176 3.105418 5.595707 2.205970 17 H 3.893514 2.898167 5.117598 6.109576 3.471095 18 H 2.898845 3.893317 6.109497 5.117877 3.983282 19 H 2.505595 4.407253 5.595571 3.105771 3.506635 20 H 4.425670 3.662134 2.693615 4.174902 1.124030 21 C 3.516776 4.057505 4.336614 3.471972 1.521883 22 H 4.440086 5.079702 5.339036 4.297421 2.170268 23 H 3.661062 4.423915 4.173103 2.692480 2.179724 11 12 13 14 15 11 C 0.000000 12 C 1.394298 0.000000 13 C 2.393597 1.396463 0.000000 14 C 2.710629 2.393611 1.394283 0.000000 15 H 2.117921 2.974735 3.464986 3.258008 0.000000 16 H 1.102223 2.172226 3.396499 3.801109 2.592808 17 H 2.172805 1.099429 2.170846 3.394426 3.809299 18 H 3.394453 2.170866 1.099435 2.172758 4.492536 19 H 3.801127 3.396484 2.172179 1.102224 4.214447 20 H 2.154436 3.395507 3.837983 3.294642 1.800222 21 C 2.518786 2.888956 2.494107 1.489645 2.170354 22 H 3.258679 3.466155 2.975630 2.118117 2.261763 23 H 3.294036 3.837578 3.395216 2.154203 2.902831 16 17 18 19 20 16 H 0.000000 17 H 2.516071 0.000000 18 H 4.310495 2.509100 0.000000 19 H 4.882114 4.310411 2.515944 0.000000 20 H 2.488836 4.313346 4.935159 4.169544 0.000000 21 C 3.506562 3.983478 3.471170 2.205935 2.179605 22 H 4.215085 4.493904 3.810160 2.592584 2.901894 23 H 4.168784 4.934710 4.313084 2.488816 2.291564 21 22 23 21 C 0.000000 22 H 1.126105 0.000000 23 H 1.124033 1.800188 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 -1.425357 1.139679 -0.238192 2 6 0 -0.292615 0.705193 -1.100113 3 6 0 -0.292350 -0.704959 -1.100191 4 6 0 -1.424789 -1.140088 -0.238260 5 8 0 -2.077484 -0.000375 0.273866 6 1 0 0.063938 1.346770 -1.909434 7 1 0 0.064806 -1.346366 -1.909381 8 8 0 -1.885007 -2.219281 0.098449 9 8 0 -1.886015 2.218645 0.098647 10 6 0 0.966797 -0.760939 1.438917 11 6 0 1.370789 -1.355127 0.133997 12 6 0 2.306525 -0.697814 -0.663752 13 6 0 2.306331 0.698649 -0.663542 14 6 0 1.370310 1.355501 0.134225 15 1 0 1.694318 -1.130485 2.214971 16 1 0 1.211745 -2.440878 0.030332 17 1 0 2.914810 -1.253926 -1.391402 18 1 0 2.914563 1.255174 -1.390929 19 1 0 1.211024 2.441237 0.030757 20 1 0 -0.043587 -1.146256 1.745675 21 6 0 0.965929 0.760944 1.438839 22 1 0 1.692188 1.131276 2.215700 23 1 0 -0.045168 1.145307 1.744452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199808 0.8808727 0.6754453 ********************************************************************** 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 -- -1.55551 -1.45678 -1.44452 -1.36909 -1.23240 Alpha occ. eigenvalues -- -1.19022 -1.18109 -0.97165 -0.89235 -0.86950 Alpha occ. eigenvalues -- -0.83224 -0.81028 -0.67967 -0.66426 -0.65437 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59051 -0.58328 -0.57028 Alpha occ. eigenvalues -- -0.55531 -0.54823 -0.54275 -0.52982 -0.52330 Alpha occ. eigenvalues -- -0.48023 -0.46963 -0.45535 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05258 0.06307 Alpha virt. eigenvalues -- 0.06701 0.09319 0.10607 0.11565 0.11892 Alpha virt. eigenvalues -- 0.12344 0.12758 0.13249 0.13833 0.14311 Alpha virt. eigenvalues -- 0.14673 0.14742 0.15451 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16389 0.17569 0.18173 0.19092 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205223 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205260 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677291 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829420 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 H 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 C 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 0.829413 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263287 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263288 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151527 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080636 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148906 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 H 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 C 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 4.148908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080613 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897074 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861872 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859944 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 C 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 H 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 0.861880 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892521 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151535 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897057 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892544 Mulliken atomic charges: 1 1 C 0.322687 2 C -0.205223 3 C -0.205260 4 C 0.322709 5 O -0.264548 6 H 0.170580 7 H 0.170587 8 O -0.263287 9 O -0.263288 10 C -0.151527 11 C -0.080636 12 C -0.148906 13 C -0.148908 14 C -0.080613 15 H 0.102926 16 H 0.138128 17 H 0.140060 18 H 0.140056 19 H 0.138120 20 H 0.107479 21 C -0.151535 22 H 0.102943 23 H 0.107456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322687 2 C -0.034644 3 C -0.034673 4 C 0.322709 5 O -0.264548 8 O -0.263287 9 O -0.263288 10 C 0.058879 11 C 0.057492 12 C -0.008846 13 C -0.008852 14 C 0.057507 21 C 0.058864 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2706 Y= 0.0009 Z= -1.7802 Tot= 5.5632 N-N= 4.705575137911D+02 E-N=-8.432661895159D+02 KE=-4.715063524654D+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,-1.4245504822,1.1423783707,-0.2385049076|C,-0.2925656199,0.70 55392721,-1.1002297688|C,-0.2948545886,-0.7046104209,-1.0998146151|C,- 1.428112737,-1.1373860063,-0.2377751659|O,-2.0787613748,0.0036868334,0 .2739266311|H,0.0651795537,1.3461867121,-1.9097615358|H,0.0611699899,- 1.3469464848,-1.9087663607|O,-1.8902973298,-2.2156255006,0.09929381|O, -1.8832669295,2.2222950632,0.0979393302|C,0.9640926411,-0.7619827756,1 .4393610551|C,1.3670577514,-1.3573585541,0.1346639912|C,2.3040130636,- 0.7020205903,-0.663278978|C,2.3063484787,0.6944407635,-0.6635572979|C, 1.3714882368,1.3532667559,0.1339440404|H,1.6909139262,-1.1325748328,2. 2155719775|H,1.2060508062,-2.4428549604,0.0313729347|H,2.9113169914,-1 .2594873202,-1.3907103076|H,2.9156147701,1.2496091097,-1.3911145707|H, 1.2141736078,2.4392522989,0.0300901811|H,-0.0469985085,-1.1453613773,1 .7462146739|C,0.9659812653,0.7598989721,1.4387505447|H,1.6928811944,1. 1291868354,2.2155097397|H,-0.0444287062,1.1461998362,1.7441905988||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-0.0504191|RMSD=9.092e-009|RMSF=7.2 10e-005|Dipole=2.0736511,-0.0036368,-0.7003161|PG=C01 [X(C10H10O3)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:00:27 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: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Alder\DIELS_ALDER_EXO_OPTFRQ1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4245504822,1.1423783707,-0.2385049076 C,0,-0.2925656199,0.7055392721,-1.1002297688 C,0,-0.2948545886,-0.7046104209,-1.0998146151 C,0,-1.428112737,-1.1373860063,-0.2377751659 O,0,-2.0787613748,0.0036868334,0.2739266311 H,0,0.0651795537,1.3461867121,-1.9097615358 H,0,0.0611699899,-1.3469464848,-1.9087663607 O,0,-1.8902973298,-2.2156255006,0.09929381 O,0,-1.8832669295,2.2222950632,0.0979393302 C,0,0.9640926411,-0.7619827756,1.4393610551 C,0,1.3670577514,-1.3573585541,0.1346639912 C,0,2.3040130636,-0.7020205903,-0.663278978 C,0,2.3063484787,0.6944407635,-0.6635572979 C,0,1.3714882368,1.3532667559,0.1339440404 H,0,1.6909139262,-1.1325748328,2.2155719775 H,0,1.2060508062,-2.4428549604,0.0313729347 H,0,2.9113169914,-1.2594873202,-1.3907103076 H,0,2.9156147701,1.2496091097,-1.3911145707 H,0,1.2141736078,2.4392522989,0.0300901811 H,0,-0.0469985085,-1.1453613773,1.7462146739 C,0,0.9659812653,0.7598989721,1.4387505447 H,0,1.6928811944,1.1291868354,2.2155097397 H,0,-0.0444287062,1.1461998362,1.7441905988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4097 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.8286 calculate D2E/DX2 analytically ! ! R5 R(1,23) 2.4157 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4102 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.6354 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.1707 calculate D2E/DX2 analytically ! ! R10 R(2,19) 2.56 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.8343 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.8347 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.1707 calculate D2E/DX2 analytically ! ! R16 R(3,12) 2.6353 calculate D2E/DX2 analytically ! ! R17 R(3,16) 2.56 calculate D2E/DX2 analytically ! ! R18 R(4,5) 1.4097 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(4,11) 2.8284 calculate D2E/DX2 analytically ! ! R21 R(4,20) 2.4174 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.7597 calculate D2E/DX2 analytically ! ! R23 R(5,23) 2.7578 calculate D2E/DX2 analytically ! ! R24 R(6,13) 2.6459 calculate D2E/DX2 analytically ! ! R25 R(6,14) 2.4255 calculate D2E/DX2 analytically ! ! R26 R(7,11) 2.4251 calculate D2E/DX2 analytically ! ! R27 R(7,12) 2.6453 calculate D2E/DX2 analytically ! ! R28 R(8,20) 2.6936 calculate D2E/DX2 analytically ! ! R29 R(9,23) 2.6925 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.4897 calculate D2E/DX2 analytically ! ! R31 R(10,15) 1.1261 calculate D2E/DX2 analytically ! ! R32 R(10,20) 1.124 calculate D2E/DX2 analytically ! ! R33 R(10,21) 1.5219 calculate D2E/DX2 analytically ! ! R34 R(11,12) 1.3943 calculate D2E/DX2 analytically ! ! R35 R(11,16) 1.1022 calculate D2E/DX2 analytically ! ! R36 R(12,13) 1.3965 calculate D2E/DX2 analytically ! ! R37 R(12,17) 1.0994 calculate D2E/DX2 analytically ! ! R38 R(13,14) 1.3943 calculate D2E/DX2 analytically ! ! R39 R(13,18) 1.0994 calculate D2E/DX2 analytically ! ! R40 R(14,19) 1.1022 calculate D2E/DX2 analytically ! ! R41 R(14,21) 1.4896 calculate D2E/DX2 analytically ! ! R42 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R43 R(21,23) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.049 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.8429 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 92.3582 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.1079 calculate D2E/DX2 analytically ! ! A5 A(5,1,14) 118.1058 calculate D2E/DX2 analytically ! ! A6 A(9,1,14) 105.6185 calculate D2E/DX2 analytically ! ! A7 A(14,1,23) 47.7079 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 106.9853 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 120.3951 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 130.9502 calculate D2E/DX2 analytically ! ! A11 A(1,2,19) 89.6124 calculate D2E/DX2 analytically ! ! A12 A(1,2,21) 79.2469 calculate D2E/DX2 analytically ! ! A13 A(3,2,6) 125.9519 calculate D2E/DX2 analytically ! ! A14 A(3,2,13) 89.8476 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 107.4261 calculate D2E/DX2 analytically ! ! A16 A(3,2,19) 132.6917 calculate D2E/DX2 analytically ! ! A17 A(3,2,21) 91.1251 calculate D2E/DX2 analytically ! ! A18 A(6,2,19) 74.7715 calculate D2E/DX2 analytically ! ! A19 A(6,2,21) 120.4701 calculate D2E/DX2 analytically ! ! A20 A(13,2,19) 49.403 calculate D2E/DX2 analytically ! ! A21 A(13,2,21) 54.1087 calculate D2E/DX2 analytically ! ! A22 A(19,2,21) 47.9438 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 106.9906 calculate D2E/DX2 analytically ! ! A24 A(2,3,7) 125.9554 calculate D2E/DX2 analytically ! ! A25 A(2,3,10) 91.1335 calculate D2E/DX2 analytically ! ! A26 A(2,3,11) 107.4355 calculate D2E/DX2 analytically ! ! A27 A(2,3,12) 89.8548 calculate D2E/DX2 analytically ! ! A28 A(2,3,16) 132.7007 calculate D2E/DX2 analytically ! ! A29 A(4,3,7) 120.4013 calculate D2E/DX2 analytically ! ! A30 A(4,3,10) 79.2483 calculate D2E/DX2 analytically ! ! A31 A(4,3,12) 130.9436 calculate D2E/DX2 analytically ! ! A32 A(4,3,16) 89.6017 calculate D2E/DX2 analytically ! ! A33 A(7,3,10) 120.4369 calculate D2E/DX2 analytically ! ! A34 A(7,3,16) 74.7478 calculate D2E/DX2 analytically ! ! A35 A(10,3,12) 54.1022 calculate D2E/DX2 analytically ! ! A36 A(10,3,16) 47.9395 calculate D2E/DX2 analytically ! ! A37 A(12,3,16) 49.4048 calculate D2E/DX2 analytically ! ! A38 A(3,4,5) 109.0471 calculate D2E/DX2 analytically ! ! A39 A(3,4,8) 134.8464 calculate D2E/DX2 analytically ! ! A40 A(3,4,20) 92.3669 calculate D2E/DX2 analytically ! ! A41 A(5,4,8) 116.1063 calculate D2E/DX2 analytically ! ! A42 A(5,4,11) 118.1174 calculate D2E/DX2 analytically ! ! A43 A(8,4,11) 105.613 calculate D2E/DX2 analytically ! ! A44 A(11,4,20) 47.7063 calculate D2E/DX2 analytically ! ! A45 A(1,5,4) 107.9204 calculate D2E/DX2 analytically ! ! A46 A(1,5,20) 100.8703 calculate D2E/DX2 analytically ! ! A47 A(4,5,23) 100.8588 calculate D2E/DX2 analytically ! ! A48 A(20,5,23) 49.0795 calculate D2E/DX2 analytically ! ! A49 A(3,10,15) 155.6065 calculate D2E/DX2 analytically ! ! A50 A(3,10,20) 81.4856 calculate D2E/DX2 analytically ! ! A51 A(3,10,21) 88.8513 calculate D2E/DX2 analytically ! ! A52 A(11,10,15) 107.3123 calculate D2E/DX2 analytically ! ! A53 A(11,10,20) 110.2494 calculate D2E/DX2 analytically ! ! A54 A(11,10,21) 113.5147 calculate D2E/DX2 analytically ! ! A55 A(15,10,20) 106.2699 calculate D2E/DX2 analytically ! ! A56 A(15,10,21) 109.1818 calculate D2E/DX2 analytically ! ! A57 A(20,10,21) 110.0171 calculate D2E/DX2 analytically ! ! A58 A(4,11,7) 49.9509 calculate D2E/DX2 analytically ! ! A59 A(4,11,10) 79.4506 calculate D2E/DX2 analytically ! ! A60 A(4,11,12) 123.5164 calculate D2E/DX2 analytically ! ! A61 A(4,11,16) 85.4054 calculate D2E/DX2 analytically ! ! A62 A(7,11,10) 126.2007 calculate D2E/DX2 analytically ! ! A63 A(7,11,16) 81.1763 calculate D2E/DX2 analytically ! ! A64 A(10,11,12) 119.6803 calculate D2E/DX2 analytically ! ! A65 A(10,11,16) 115.8597 calculate D2E/DX2 analytically ! ! A66 A(12,11,16) 120.4915 calculate D2E/DX2 analytically ! ! A67 A(3,12,13) 90.1489 calculate D2E/DX2 analytically ! ! A68 A(3,12,17) 115.763 calculate D2E/DX2 analytically ! ! A69 A(7,12,13) 104.1893 calculate D2E/DX2 analytically ! ! A70 A(7,12,17) 91.9026 calculate D2E/DX2 analytically ! ! A71 A(11,12,13) 118.1155 calculate D2E/DX2 analytically ! ! A72 A(11,12,17) 120.7656 calculate D2E/DX2 analytically ! ! A73 A(13,12,17) 120.3974 calculate D2E/DX2 analytically ! ! A74 A(2,13,12) 90.1487 calculate D2E/DX2 analytically ! ! A75 A(2,13,18) 115.7675 calculate D2E/DX2 analytically ! ! A76 A(6,13,12) 104.182 calculate D2E/DX2 analytically ! ! A77 A(6,13,18) 91.91 calculate D2E/DX2 analytically ! ! A78 A(12,13,14) 118.1177 calculate D2E/DX2 analytically ! ! A79 A(12,13,18) 120.3988 calculate D2E/DX2 analytically ! ! A80 A(14,13,18) 120.7619 calculate D2E/DX2 analytically ! ! A81 A(1,14,6) 49.9448 calculate D2E/DX2 analytically ! ! A82 A(1,14,13) 123.5203 calculate D2E/DX2 analytically ! ! A83 A(1,14,19) 85.4097 calculate D2E/DX2 analytically ! ! A84 A(1,14,21) 79.4294 calculate D2E/DX2 analytically ! ! A85 A(6,14,19) 81.1771 calculate D2E/DX2 analytically ! ! A86 A(6,14,21) 126.1755 calculate D2E/DX2 analytically ! ! A87 A(13,14,19) 120.4882 calculate D2E/DX2 analytically ! ! A88 A(13,14,21) 119.6902 calculate D2E/DX2 analytically ! ! A89 A(19,14,21) 115.8578 calculate D2E/DX2 analytically ! ! A90 A(4,20,10) 106.7828 calculate D2E/DX2 analytically ! ! A91 A(5,20,8) 48.3511 calculate D2E/DX2 analytically ! ! A92 A(5,20,10) 111.9994 calculate D2E/DX2 analytically ! ! A93 A(8,20,10) 125.7444 calculate D2E/DX2 analytically ! ! A94 A(2,21,10) 88.8901 calculate D2E/DX2 analytically ! ! A95 A(2,21,22) 155.6188 calculate D2E/DX2 analytically ! ! A96 A(2,21,23) 81.4228 calculate D2E/DX2 analytically ! ! A97 A(10,21,14) 113.5168 calculate D2E/DX2 analytically ! ! A98 A(10,21,22) 109.1752 calculate D2E/DX2 analytically ! ! A99 A(10,21,23) 110.0262 calculate D2E/DX2 analytically ! ! A100 A(14,21,22) 107.3282 calculate D2E/DX2 analytically ! ! A101 A(14,21,23) 110.2321 calculate D2E/DX2 analytically ! ! A102 A(22,21,23) 106.2668 calculate D2E/DX2 analytically ! ! A103 A(1,23,21) 106.857 calculate D2E/DX2 analytically ! ! A104 A(5,23,9) 48.3805 calculate D2E/DX2 analytically ! ! A105 A(5,23,21) 112.0767 calculate D2E/DX2 analytically ! ! A106 A(9,23,21) 125.8119 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.538 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 153.5212 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) -104.6138 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,19) -134.4476 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,21) -87.3353 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -179.2833 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,6) -26.3001 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,13) 75.565 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,19) 45.7311 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,21) 92.8435 calculate D2E/DX2 analytically ! ! D11 D(23,1,2,3) 89.4152 calculate D2E/DX2 analytically ! ! D12 D(23,1,2,6) -117.6016 calculate D2E/DX2 analytically ! ! D13 D(23,1,2,13) -15.7365 calculate D2E/DX2 analytically ! ! D14 D(23,1,2,19) -45.5704 calculate D2E/DX2 analytically ! ! D15 D(23,1,2,21) 1.5419 calculate D2E/DX2 analytically ! ! D16 D(2,1,5,4) -0.869 calculate D2E/DX2 analytically ! ! D17 D(2,1,5,20) 62.0663 calculate D2E/DX2 analytically ! ! D18 D(9,1,5,4) 178.9899 calculate D2E/DX2 analytically ! ! D19 D(9,1,5,20) -118.0748 calculate D2E/DX2 analytically ! ! D20 D(14,1,5,4) -54.0227 calculate D2E/DX2 analytically ! ! D21 D(14,1,5,20) 8.9126 calculate D2E/DX2 analytically ! ! D22 D(5,1,14,6) 121.9369 calculate D2E/DX2 analytically ! ! D23 D(5,1,14,13) 80.3907 calculate D2E/DX2 analytically ! ! D24 D(5,1,14,19) -155.7366 calculate D2E/DX2 analytically ! ! D25 D(5,1,14,21) -38.3444 calculate D2E/DX2 analytically ! ! D26 D(9,1,14,6) -106.2021 calculate D2E/DX2 analytically ! ! D27 D(9,1,14,13) -147.7483 calculate D2E/DX2 analytically ! ! D28 D(9,1,14,19) -23.8757 calculate D2E/DX2 analytically ! ! D29 D(9,1,14,21) 93.5165 calculate D2E/DX2 analytically ! ! D30 D(23,1,14,6) 179.6077 calculate D2E/DX2 analytically ! ! D31 D(23,1,14,13) 138.0615 calculate D2E/DX2 analytically ! ! D32 D(23,1,14,19) -98.0659 calculate D2E/DX2 analytically ! ! D33 D(23,1,14,21) 19.3263 calculate D2E/DX2 analytically ! ! D34 D(2,1,23,21) -3.9941 calculate D2E/DX2 analytically ! ! D35 D(14,1,23,21) -26.7764 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,4) -0.0052 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,7) 151.0785 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,10) -79.1074 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,11) -106.1494 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,12) -133.1978 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,16) -105.7928 calculate D2E/DX2 analytically ! ! D42 D(6,2,3,4) -151.0571 calculate D2E/DX2 analytically ! ! D43 D(6,2,3,7) 0.0267 calculate D2E/DX2 analytically ! ! D44 D(6,2,3,10) 129.8408 calculate D2E/DX2 analytically ! ! D45 D(6,2,3,11) 102.7988 calculate D2E/DX2 analytically ! ! D46 D(6,2,3,12) 75.7504 calculate D2E/DX2 analytically ! ! D47 D(6,2,3,16) 103.1554 calculate D2E/DX2 analytically ! ! D48 D(13,2,3,4) 133.1899 calculate D2E/DX2 analytically ! ! D49 D(13,2,3,7) -75.7263 calculate D2E/DX2 analytically ! ! D50 D(13,2,3,10) 54.0878 calculate D2E/DX2 analytically ! ! D51 D(13,2,3,11) 27.0458 calculate D2E/DX2 analytically ! ! D52 D(13,2,3,12) -0.0026 calculate D2E/DX2 analytically ! ! D53 D(13,2,3,16) 27.4024 calculate D2E/DX2 analytically ! ! D54 D(14,2,3,4) 106.1429 calculate D2E/DX2 analytically ! ! D55 D(14,2,3,7) -102.7733 calculate D2E/DX2 analytically ! ! D56 D(14,2,3,10) 27.0408 calculate D2E/DX2 analytically ! ! D57 D(14,2,3,11) -0.0012 calculate D2E/DX2 analytically ! ! D58 D(14,2,3,12) -27.0496 calculate D2E/DX2 analytically ! ! D59 D(14,2,3,16) 0.3554 calculate D2E/DX2 analytically ! ! D60 D(19,2,3,4) 105.7874 calculate D2E/DX2 analytically ! ! D61 D(19,2,3,7) -103.1288 calculate D2E/DX2 analytically ! ! D62 D(19,2,3,10) 26.6853 calculate D2E/DX2 analytically ! ! D63 D(19,2,3,11) -0.3568 calculate D2E/DX2 analytically ! ! D64 D(19,2,3,12) -27.4052 calculate D2E/DX2 analytically ! ! D65 D(19,2,3,16) -0.0001 calculate D2E/DX2 analytically ! ! D66 D(21,2,3,4) 79.093 calculate D2E/DX2 analytically ! ! D67 D(21,2,3,7) -129.8232 calculate D2E/DX2 analytically ! ! D68 D(21,2,3,10) -0.0091 calculate D2E/DX2 analytically ! ! D69 D(21,2,3,11) -27.0511 calculate D2E/DX2 analytically ! ! D70 D(21,2,3,12) -54.0995 calculate D2E/DX2 analytically ! ! D71 D(21,2,3,16) -26.6945 calculate D2E/DX2 analytically ! ! D72 D(1,2,13,12) 112.6159 calculate D2E/DX2 analytically ! ! D73 D(1,2,13,18) -123.1107 calculate D2E/DX2 analytically ! ! D74 D(3,2,13,12) 0.0049 calculate D2E/DX2 analytically ! ! D75 D(3,2,13,18) 124.2782 calculate D2E/DX2 analytically ! ! D76 D(19,2,13,12) 153.5486 calculate D2E/DX2 analytically ! ! D77 D(19,2,13,18) -82.178 calculate D2E/DX2 analytically ! ! D78 D(21,2,13,12) 91.5041 calculate D2E/DX2 analytically ! ! D79 D(21,2,13,18) -144.2226 calculate D2E/DX2 analytically ! ! D80 D(1,2,21,10) 107.095 calculate D2E/DX2 analytically ! ! D81 D(1,2,21,22) -114.0478 calculate D2E/DX2 analytically ! ! D82 D(1,2,21,23) -3.3501 calculate D2E/DX2 analytically ! ! D83 D(3,2,21,10) 0.0169 calculate D2E/DX2 analytically ! ! D84 D(3,2,21,22) 138.8741 calculate D2E/DX2 analytically ! ! D85 D(3,2,21,23) -110.4282 calculate D2E/DX2 analytically ! ! D86 D(6,2,21,10) -133.8406 calculate D2E/DX2 analytically ! ! D87 D(6,2,21,22) 5.0166 calculate D2E/DX2 analytically ! ! D88 D(6,2,21,23) 115.7143 calculate D2E/DX2 analytically ! ! D89 D(13,2,21,10) -88.9806 calculate D2E/DX2 analytically ! ! D90 D(13,2,21,22) 49.8766 calculate D2E/DX2 analytically ! ! D91 D(13,2,21,23) 160.5743 calculate D2E/DX2 analytically ! ! D92 D(19,2,21,10) -153.5784 calculate D2E/DX2 analytically ! ! D93 D(19,2,21,22) -14.7212 calculate D2E/DX2 analytically ! ! D94 D(19,2,21,23) 95.9765 calculate D2E/DX2 analytically ! ! D95 D(2,3,4,5) -0.5291 calculate D2E/DX2 analytically ! ! D96 D(2,3,4,8) 179.2806 calculate D2E/DX2 analytically ! ! D97 D(2,3,4,20) -89.4331 calculate D2E/DX2 analytically ! ! D98 D(7,3,4,5) -153.5412 calculate D2E/DX2 analytically ! ! D99 D(7,3,4,8) 26.2685 calculate D2E/DX2 analytically ! ! D100 D(7,3,4,20) 117.5548 calculate D2E/DX2 analytically ! ! D101 D(10,3,4,5) 87.3524 calculate D2E/DX2 analytically ! ! D102 D(10,3,4,8) -92.8378 calculate D2E/DX2 analytically ! ! D103 D(10,3,4,20) -1.5515 calculate D2E/DX2 analytically ! ! D104 D(12,3,4,5) 104.6345 calculate D2E/DX2 analytically ! ! D105 D(12,3,4,8) -75.5558 calculate D2E/DX2 analytically ! ! D106 D(12,3,4,20) 15.7305 calculate D2E/DX2 analytically ! ! D107 D(16,3,4,5) 134.4633 calculate D2E/DX2 analytically ! ! D108 D(16,3,4,8) -45.727 calculate D2E/DX2 analytically ! ! D109 D(16,3,4,20) 45.5593 calculate D2E/DX2 analytically ! ! D110 D(2,3,10,15) -138.7038 calculate D2E/DX2 analytically ! ! D111 D(2,3,10,20) 110.4545 calculate D2E/DX2 analytically ! ! D112 D(2,3,10,21) 0.0169 calculate D2E/DX2 analytically ! ! D113 D(4,3,10,15) 114.2143 calculate D2E/DX2 analytically ! ! D114 D(4,3,10,20) 3.3726 calculate D2E/DX2 analytically ! ! D115 D(4,3,10,21) -107.0649 calculate D2E/DX2 analytically ! ! D116 D(7,3,10,15) -4.8545 calculate D2E/DX2 analytically ! ! D117 D(7,3,10,20) -115.6962 calculate D2E/DX2 analytically ! ! D118 D(7,3,10,21) 133.8662 calculate D2E/DX2 analytically ! ! D119 D(12,3,10,15) -49.7038 calculate D2E/DX2 analytically ! ! D120 D(12,3,10,20) -160.5454 calculate D2E/DX2 analytically ! ! D121 D(12,3,10,21) 89.017 calculate D2E/DX2 analytically ! ! D122 D(16,3,10,15) 14.9025 calculate D2E/DX2 analytically ! ! D123 D(16,3,10,20) -95.9391 calculate D2E/DX2 analytically ! ! D124 D(16,3,10,21) 153.6233 calculate D2E/DX2 analytically ! ! D125 D(2,3,12,13) 0.0049 calculate D2E/DX2 analytically ! ! D126 D(2,3,12,17) -124.2654 calculate D2E/DX2 analytically ! ! D127 D(4,3,12,13) -112.6177 calculate D2E/DX2 analytically ! ! D128 D(4,3,12,17) 123.1119 calculate D2E/DX2 analytically ! ! D129 D(10,3,12,13) -91.4996 calculate D2E/DX2 analytically ! ! D130 D(10,3,12,17) 144.2301 calculate D2E/DX2 analytically ! ! D131 D(16,3,12,13) -153.5414 calculate D2E/DX2 analytically ! ! D132 D(16,3,12,17) 82.1883 calculate D2E/DX2 analytically ! ! D133 D(3,4,5,1) 0.8657 calculate D2E/DX2 analytically ! ! D134 D(3,4,5,23) -62.0664 calculate D2E/DX2 analytically ! ! D135 D(8,4,5,1) -178.9841 calculate D2E/DX2 analytically ! ! D136 D(8,4,5,23) 118.0839 calculate D2E/DX2 analytically ! ! D137 D(11,4,5,1) 54.0267 calculate D2E/DX2 analytically ! ! D138 D(11,4,5,23) -8.9053 calculate D2E/DX2 analytically ! ! D139 D(5,4,11,7) -121.9309 calculate D2E/DX2 analytically ! ! D140 D(5,4,11,10) 38.3487 calculate D2E/DX2 analytically ! ! D141 D(5,4,11,12) -80.3878 calculate D2E/DX2 analytically ! ! D142 D(5,4,11,16) 155.74 calculate D2E/DX2 analytically ! ! D143 D(8,4,11,7) 106.2058 calculate D2E/DX2 analytically ! ! D144 D(8,4,11,10) -93.5145 calculate D2E/DX2 analytically ! ! D145 D(8,4,11,12) 147.749 calculate D2E/DX2 analytically ! ! D146 D(8,4,11,16) 23.8767 calculate D2E/DX2 analytically ! ! D147 D(20,4,11,7) -179.6241 calculate D2E/DX2 analytically ! ! D148 D(20,4,11,10) -19.3444 calculate D2E/DX2 analytically ! ! D149 D(20,4,11,12) -138.0809 calculate D2E/DX2 analytically ! ! D150 D(20,4,11,16) 98.0468 calculate D2E/DX2 analytically ! ! D151 D(3,4,20,10) 4.018 calculate D2E/DX2 analytically ! ! D152 D(11,4,20,10) 26.7935 calculate D2E/DX2 analytically ! ! D153 D(1,5,20,8) -137.5666 calculate D2E/DX2 analytically ! ! D154 D(1,5,20,10) -18.6291 calculate D2E/DX2 analytically ! ! D155 D(23,5,20,8) -172.7212 calculate D2E/DX2 analytically ! ! D156 D(23,5,20,10) -53.7837 calculate D2E/DX2 analytically ! ! D157 D(4,5,23,9) 137.5711 calculate D2E/DX2 analytically ! ! D158 D(4,5,23,21) 18.6053 calculate D2E/DX2 analytically ! ! D159 D(20,5,23,9) 172.7466 calculate D2E/DX2 analytically ! ! D160 D(20,5,23,21) 53.7808 calculate D2E/DX2 analytically ! ! D161 D(2,6,13,14) -59.1216 calculate D2E/DX2 analytically ! ! D162 D(3,7,11,12) -110.5477 calculate D2E/DX2 analytically ! ! D163 D(15,10,11,4) 149.4983 calculate D2E/DX2 analytically ! ! D164 D(15,10,11,7) 168.1668 calculate D2E/DX2 analytically ! ! D165 D(15,10,11,12) -87.7944 calculate D2E/DX2 analytically ! ! D166 D(15,10,11,16) 69.9156 calculate D2E/DX2 analytically ! ! D167 D(20,10,11,4) 34.1717 calculate D2E/DX2 analytically ! ! D168 D(20,10,11,7) 52.8402 calculate D2E/DX2 analytically ! ! D169 D(20,10,11,12) 156.879 calculate D2E/DX2 analytically ! ! D170 D(20,10,11,16) -45.4111 calculate D2E/DX2 analytically ! ! D171 D(21,10,11,4) -89.7743 calculate D2E/DX2 analytically ! ! D172 D(21,10,11,7) -71.1058 calculate D2E/DX2 analytically ! ! D173 D(21,10,11,12) 32.933 calculate D2E/DX2 analytically ! ! D174 D(21,10,11,16) -169.357 calculate D2E/DX2 analytically ! ! D175 D(3,10,20,4) -2.1298 calculate D2E/DX2 analytically ! ! D176 D(3,10,20,5) -34.2668 calculate D2E/DX2 analytically ! ! D177 D(3,10,20,8) 19.4119 calculate D2E/DX2 analytically ! ! D178 D(11,10,20,4) -42.4399 calculate D2E/DX2 analytically ! ! D179 D(11,10,20,5) -74.577 calculate D2E/DX2 analytically ! ! D180 D(11,10,20,8) -20.8982 calculate D2E/DX2 analytically ! ! D181 D(15,10,20,4) -158.4215 calculate D2E/DX2 analytically ! ! D182 D(15,10,20,5) 169.4414 calculate D2E/DX2 analytically ! ! D183 D(15,10,20,8) -136.8798 calculate D2E/DX2 analytically ! ! D184 D(21,10,20,4) 83.505 calculate D2E/DX2 analytically ! ! D185 D(21,10,20,5) 51.3679 calculate D2E/DX2 analytically ! ! D186 D(21,10,20,8) 105.0467 calculate D2E/DX2 analytically ! ! D187 D(3,10,21,2) -0.0084 calculate D2E/DX2 analytically ! ! D188 D(3,10,21,14) -43.6117 calculate D2E/DX2 analytically ! ! D189 D(3,10,21,22) -163.2968 calculate D2E/DX2 analytically ! ! D190 D(3,10,21,23) 80.4461 calculate D2E/DX2 analytically ! ! D191 D(11,10,21,2) 43.556 calculate D2E/DX2 analytically ! ! D192 D(11,10,21,14) -0.0473 calculate D2E/DX2 analytically ! ! D193 D(11,10,21,22) -119.7323 calculate D2E/DX2 analytically ! ! D194 D(11,10,21,23) 124.0105 calculate D2E/DX2 analytically ! ! D195 D(15,10,21,2) 163.2242 calculate D2E/DX2 analytically ! ! D196 D(15,10,21,14) 119.6209 calculate D2E/DX2 analytically ! ! D197 D(15,10,21,22) -0.0641 calculate D2E/DX2 analytically ! ! D198 D(15,10,21,23) -116.3212 calculate D2E/DX2 analytically ! ! D199 D(20,10,21,2) -80.5162 calculate D2E/DX2 analytically ! ! D200 D(20,10,21,14) -124.1195 calculate D2E/DX2 analytically ! ! D201 D(20,10,21,22) 116.1954 calculate D2E/DX2 analytically ! ! D202 D(20,10,21,23) -0.0617 calculate D2E/DX2 analytically ! ! D203 D(4,11,12,13) 62.7797 calculate D2E/DX2 analytically ! ! D204 D(4,11,12,17) -107.5267 calculate D2E/DX2 analytically ! ! D205 D(10,11,12,13) -34.3843 calculate D2E/DX2 analytically ! ! D206 D(10,11,12,17) 155.3093 calculate D2E/DX2 analytically ! ! D207 D(16,11,12,13) 168.9498 calculate D2E/DX2 analytically ! ! D208 D(16,11,12,17) -1.3565 calculate D2E/DX2 analytically ! ! D209 D(3,12,13,2) -0.0026 calculate D2E/DX2 analytically ! ! D210 D(3,12,13,6) -19.5269 calculate D2E/DX2 analytically ! ! D211 D(3,12,13,14) 49.973 calculate D2E/DX2 analytically ! ! D212 D(3,12,13,18) -120.3694 calculate D2E/DX2 analytically ! ! D213 D(7,12,13,2) 19.5207 calculate D2E/DX2 analytically ! ! D214 D(7,12,13,6) -0.0036 calculate D2E/DX2 analytically ! ! D215 D(7,12,13,14) 69.4963 calculate D2E/DX2 analytically ! ! D216 D(7,12,13,18) -100.8461 calculate D2E/DX2 analytically ! ! D217 D(11,12,13,2) -49.9851 calculate D2E/DX2 analytically ! ! D218 D(11,12,13,6) -69.5093 calculate D2E/DX2 analytically ! ! D219 D(11,12,13,14) -0.0095 calculate D2E/DX2 analytically ! ! D220 D(11,12,13,18) -170.3519 calculate D2E/DX2 analytically ! ! D221 D(17,12,13,2) 120.3584 calculate D2E/DX2 analytically ! ! D222 D(17,12,13,6) 100.8341 calculate D2E/DX2 analytically ! ! D223 D(17,12,13,14) 170.334 calculate D2E/DX2 analytically ! ! D224 D(17,12,13,18) -0.0084 calculate D2E/DX2 analytically ! ! D225 D(12,13,14,1) -62.7705 calculate D2E/DX2 analytically ! ! D226 D(12,13,14,19) -168.9471 calculate D2E/DX2 analytically ! ! D227 D(12,13,14,21) 34.3743 calculate D2E/DX2 analytically ! ! D228 D(18,13,14,1) 107.5353 calculate D2E/DX2 analytically ! ! D229 D(18,13,14,19) 1.3587 calculate D2E/DX2 analytically ! ! D230 D(18,13,14,21) -155.3199 calculate D2E/DX2 analytically ! ! D231 D(1,14,21,10) 89.8391 calculate D2E/DX2 analytically ! ! D232 D(1,14,21,22) -149.4296 calculate D2E/DX2 analytically ! ! D233 D(1,14,21,23) -34.1068 calculate D2E/DX2 analytically ! ! D234 D(6,14,21,10) 71.1802 calculate D2E/DX2 analytically ! ! D235 D(6,14,21,22) -168.0885 calculate D2E/DX2 analytically ! ! D236 D(6,14,21,23) -52.7658 calculate D2E/DX2 analytically ! ! D237 D(13,14,21,10) -32.8624 calculate D2E/DX2 analytically ! ! D238 D(13,14,21,22) 87.8689 calculate D2E/DX2 analytically ! ! D239 D(13,14,21,23) -156.8083 calculate D2E/DX2 analytically ! ! D240 D(19,14,21,10) 169.4161 calculate D2E/DX2 analytically ! ! D241 D(19,14,21,22) -69.8526 calculate D2E/DX2 analytically ! ! D242 D(19,14,21,23) 45.4701 calculate D2E/DX2 analytically ! ! D243 D(2,21,23,1) 2.1179 calculate D2E/DX2 analytically ! ! D244 D(2,21,23,5) 34.2944 calculate D2E/DX2 analytically ! ! D245 D(2,21,23,9) -19.4648 calculate D2E/DX2 analytically ! ! D246 D(10,21,23,1) -83.5335 calculate D2E/DX2 analytically ! ! D247 D(10,21,23,5) -51.357 calculate D2E/DX2 analytically ! ! D248 D(10,21,23,9) -105.1162 calculate D2E/DX2 analytically ! ! D249 D(14,21,23,1) 42.4081 calculate D2E/DX2 analytically ! ! D250 D(14,21,23,5) 74.5846 calculate D2E/DX2 analytically ! ! D251 D(14,21,23,9) 20.8254 calculate D2E/DX2 analytically ! ! D252 D(22,21,23,1) 158.3979 calculate D2E/DX2 analytically ! ! D253 D(22,21,23,5) -169.4256 calculate D2E/DX2 analytically ! ! D254 D(22,21,23,9) 136.8152 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 -1.424550 1.142378 -0.238505 2 6 0 -0.292566 0.705539 -1.100230 3 6 0 -0.294855 -0.704610 -1.099815 4 6 0 -1.428113 -1.137386 -0.237775 5 8 0 -2.078761 0.003687 0.273927 6 1 0 0.065180 1.346187 -1.909762 7 1 0 0.061170 -1.346946 -1.908766 8 8 0 -1.890297 -2.215626 0.099294 9 8 0 -1.883267 2.222295 0.097939 10 6 0 0.964093 -0.761983 1.439361 11 6 0 1.367058 -1.357359 0.134664 12 6 0 2.304013 -0.702021 -0.663279 13 6 0 2.306348 0.694441 -0.663557 14 6 0 1.371488 1.353267 0.133944 15 1 0 1.690914 -1.132575 2.215572 16 1 0 1.206051 -2.442855 0.031373 17 1 0 2.911317 -1.259487 -1.390710 18 1 0 2.915615 1.249609 -1.391115 19 1 0 1.214174 2.439252 0.030090 20 1 0 -0.046999 -1.145361 1.746215 21 6 0 0.965981 0.759899 1.438751 22 1 0 1.692881 1.129187 2.215510 23 1 0 -0.044429 1.146200 1.744191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488216 0.000000 3 C 2.330115 1.410152 0.000000 4 C 2.279767 2.330165 1.488180 0.000000 5 O 1.409680 2.360381 2.360333 1.409691 0.000000 6 H 2.248095 1.092590 2.234146 3.345683 3.341748 7 H 3.345725 2.234180 1.092590 2.248130 3.341806 8 O 3.406937 3.539040 2.503291 1.220586 2.234136 9 O 1.220588 2.503295 3.538989 3.406953 2.234147 10 C 3.485318 3.190977 2.834723 2.945566 3.347155 11 C 3.765769 2.921448 2.170707 2.828441 3.707494 12 C 4.181438 2.985694 2.635277 3.781449 4.537079 13 C 3.781656 2.635367 2.985619 4.181277 4.537092 14 C 2.828608 2.170671 2.921253 3.765540 3.707450 15 H 4.572092 4.278714 3.888215 3.968282 4.389935 16 H 4.454974 3.665892 2.560038 2.952204 4.102973 17 H 5.088839 3.769691 3.266810 4.491639 5.409945 18 H 4.491886 3.266963 3.769740 5.088802 5.410035 19 H 2.952438 2.560009 3.665750 4.454859 4.103030 20 H 3.327238 3.404171 2.890601 2.417386 2.759711 21 C 2.945186 2.834311 3.190424 3.484554 3.346510 22 H 3.967460 3.887879 4.278467 4.571276 4.388825 23 H 2.415747 2.889028 3.402437 3.325287 2.757811 6 7 8 9 10 6 H 0.000000 7 H 2.693136 0.000000 8 O 4.532847 2.931746 0.000000 9 O 2.931701 4.532901 4.437926 0.000000 10 C 4.058207 3.516733 3.472233 4.337371 0.000000 11 C 3.630939 2.425089 3.368714 4.835274 1.489660 12 C 3.280434 2.645281 4.523799 5.163757 2.494008 13 C 2.645871 3.280036 5.163551 4.524057 2.888786 14 C 2.425536 3.630530 4.835022 3.368967 2.518802 15 H 5.079926 4.439841 4.298454 5.339877 1.126104 16 H 4.407542 2.505176 3.105418 5.595707 2.205970 17 H 3.893514 2.898167 5.117598 6.109576 3.471095 18 H 2.898845 3.893317 6.109497 5.117877 3.983282 19 H 2.505595 4.407253 5.595571 3.105771 3.506635 20 H 4.425670 3.662134 2.693615 4.174902 1.124030 21 C 3.516776 4.057505 4.336614 3.471972 1.521883 22 H 4.440086 5.079702 5.339036 4.297421 2.170268 23 H 3.661062 4.423915 4.173103 2.692480 2.179724 11 12 13 14 15 11 C 0.000000 12 C 1.394298 0.000000 13 C 2.393597 1.396463 0.000000 14 C 2.710629 2.393611 1.394283 0.000000 15 H 2.117921 2.974735 3.464986 3.258008 0.000000 16 H 1.102223 2.172226 3.396499 3.801109 2.592808 17 H 2.172805 1.099429 2.170846 3.394426 3.809299 18 H 3.394453 2.170866 1.099435 2.172758 4.492536 19 H 3.801127 3.396484 2.172179 1.102224 4.214447 20 H 2.154436 3.395507 3.837983 3.294642 1.800222 21 C 2.518786 2.888956 2.494107 1.489645 2.170354 22 H 3.258679 3.466155 2.975630 2.118117 2.261763 23 H 3.294036 3.837578 3.395216 2.154203 2.902831 16 17 18 19 20 16 H 0.000000 17 H 2.516071 0.000000 18 H 4.310495 2.509100 0.000000 19 H 4.882114 4.310411 2.515944 0.000000 20 H 2.488836 4.313346 4.935159 4.169544 0.000000 21 C 3.506562 3.983478 3.471170 2.205935 2.179605 22 H 4.215085 4.493904 3.810160 2.592584 2.901894 23 H 4.168784 4.934710 4.313084 2.488816 2.291564 21 22 23 21 C 0.000000 22 H 1.126105 0.000000 23 H 1.124033 1.800188 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 -1.425357 1.139679 -0.238192 2 6 0 -0.292615 0.705193 -1.100113 3 6 0 -0.292350 -0.704959 -1.100191 4 6 0 -1.424789 -1.140088 -0.238260 5 8 0 -2.077484 -0.000375 0.273866 6 1 0 0.063938 1.346770 -1.909434 7 1 0 0.064806 -1.346366 -1.909381 8 8 0 -1.885007 -2.219281 0.098449 9 8 0 -1.886015 2.218645 0.098647 10 6 0 0.966797 -0.760939 1.438917 11 6 0 1.370789 -1.355127 0.133997 12 6 0 2.306525 -0.697814 -0.663752 13 6 0 2.306331 0.698649 -0.663542 14 6 0 1.370310 1.355501 0.134225 15 1 0 1.694318 -1.130485 2.214971 16 1 0 1.211745 -2.440878 0.030332 17 1 0 2.914810 -1.253926 -1.391402 18 1 0 2.914563 1.255174 -1.390929 19 1 0 1.211024 2.441237 0.030757 20 1 0 -0.043587 -1.146256 1.745675 21 6 0 0.965929 0.760944 1.438839 22 1 0 1.692188 1.131276 2.215700 23 1 0 -0.045168 1.145307 1.744452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199808 0.8808727 0.6754453 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 470.5575137911 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: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Alder\DIELS_ALDER_EXO_OPTFRQ1.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) = -0.504190697117E-01 A.U. after 2 cycles Convg = 0.1304D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.76D-08 Max=5.28D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.42D-09 Max=8.98D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55551 -1.45678 -1.44452 -1.36909 -1.23240 Alpha occ. eigenvalues -- -1.19022 -1.18109 -0.97165 -0.89235 -0.86950 Alpha occ. eigenvalues -- -0.83224 -0.81028 -0.67967 -0.66426 -0.65437 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59051 -0.58328 -0.57028 Alpha occ. eigenvalues -- -0.55531 -0.54823 -0.54275 -0.52982 -0.52330 Alpha occ. eigenvalues -- -0.48023 -0.46963 -0.45535 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43244 -0.42543 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05258 0.06307 Alpha virt. eigenvalues -- 0.06701 0.09319 0.10607 0.11565 0.11892 Alpha virt. eigenvalues -- 0.12344 0.12758 0.13249 0.13833 0.14311 Alpha virt. eigenvalues -- 0.14673 0.14742 0.15451 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16389 0.17569 0.18173 0.19092 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205223 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205260 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677291 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829420 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 H 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 C 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 0.829413 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263287 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263288 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151527 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080636 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148906 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 H 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 C 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 4.148908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080613 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897074 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861872 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859944 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 C 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 H 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 0.861880 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892521 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151535 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897057 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892544 Mulliken atomic charges: 1 1 C 0.322687 2 C -0.205223 3 C -0.205260 4 C 0.322709 5 O -0.264548 6 H 0.170580 7 H 0.170587 8 O -0.263287 9 O -0.263288 10 C -0.151527 11 C -0.080636 12 C -0.148906 13 C -0.148908 14 C -0.080613 15 H 0.102926 16 H 0.138128 17 H 0.140060 18 H 0.140056 19 H 0.138120 20 H 0.107479 21 C -0.151535 22 H 0.102943 23 H 0.107456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322687 2 C -0.034644 3 C -0.034673 4 C 0.322709 5 O -0.264548 8 O -0.263287 9 O -0.263288 10 C 0.058879 11 C 0.057492 12 C -0.008846 13 C -0.008852 14 C 0.057507 21 C 0.058864 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154703 2 C -0.135794 3 C -0.135985 4 C 1.154775 5 O -0.819542 6 H 0.094389 7 H 0.094410 8 O -0.718110 9 O -0.718109 10 C -0.063321 11 C -0.119267 12 C -0.157084 13 C -0.157095 14 C -0.119326 15 H 0.058202 16 H 0.098359 17 H 0.140651 18 H 0.140645 19 H 0.098365 20 H 0.057122 21 C -0.063338 22 H 0.058236 23 H 0.057095 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154703 2 C -0.041405 3 C -0.041576 4 C 1.154775 5 O -0.819542 6 H 0.000000 7 H 0.000000 8 O -0.718110 9 O -0.718109 10 C 0.052003 11 C -0.020907 12 C -0.016434 13 C -0.016450 14 C -0.020961 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.051993 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2706 Y= 0.0009 Z= -1.7802 Tot= 5.5632 N-N= 4.705575137911D+02 E-N=-8.432661895327D+02 KE=-4.715063524578D+01 Exact polarizability: 112.802 -0.006 122.731 -7.050 0.001 70.291 Approx polarizability: 87.601 -0.009 117.856 -8.090 0.001 51.696 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 --- -811.9134 -5.6402 -2.7197 -2.1676 -0.0047 0.1861 Low frequencies --- 0.5110 60.3523 123.9204 ****** 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 -- -811.9134 60.3400 123.9201 Red. masses -- 7.0449 4.4830 7.1673 Frc consts -- 2.7362 0.0096 0.0648 IR Inten -- 97.0127 0.5545 0.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.04 -0.09 0.11 -0.07 0.00 2 6 0.25 0.13 0.23 0.01 -0.03 -0.03 0.01 -0.18 -0.06 3 6 0.25 -0.12 0.23 -0.01 -0.03 0.03 -0.01 -0.18 0.06 4 6 0.02 0.00 -0.01 0.00 0.04 0.09 -0.11 -0.07 0.00 5 8 0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 6 1 -0.28 -0.12 -0.21 0.07 -0.07 -0.04 0.00 -0.26 -0.13 7 1 -0.28 0.12 -0.21 -0.07 -0.07 0.04 0.00 -0.26 0.13 8 8 -0.01 0.00 0.00 0.01 0.07 0.19 -0.33 -0.01 -0.11 9 8 -0.01 0.00 0.00 -0.01 0.07 -0.19 0.33 -0.01 0.11 10 6 0.00 0.00 0.00 0.10 -0.18 -0.05 0.05 0.04 0.00 11 6 -0.32 0.07 -0.16 0.10 -0.04 -0.12 0.15 0.06 0.03 12 6 0.05 0.09 -0.05 0.04 0.10 -0.07 0.08 0.15 0.02 13 6 0.05 -0.09 -0.05 -0.04 0.10 0.07 -0.08 0.15 -0.02 14 6 -0.32 -0.07 -0.16 -0.10 -0.04 0.12 -0.15 0.06 -0.03 15 1 0.07 -0.03 -0.08 0.19 -0.15 -0.12 0.02 0.09 0.05 16 1 -0.04 0.02 -0.05 0.16 -0.04 -0.22 0.30 0.04 0.05 17 1 0.18 -0.05 0.18 0.07 0.20 -0.13 0.15 0.21 0.04 18 1 0.18 0.05 0.18 -0.07 0.20 0.13 -0.15 0.21 -0.04 19 1 -0.04 -0.02 -0.05 -0.16 -0.04 0.22 -0.30 0.04 -0.05 20 1 0.02 0.01 0.08 0.16 -0.33 -0.02 0.05 -0.01 -0.06 21 6 0.00 0.00 0.00 -0.10 -0.18 0.05 -0.04 0.04 0.00 22 1 0.07 0.03 -0.08 -0.19 -0.15 0.12 -0.02 0.09 -0.05 23 1 0.02 -0.01 0.08 -0.16 -0.33 0.02 -0.05 -0.02 0.06 4 5 6 A A A Frequencies -- 139.2652 167.6990 218.7205 Red. masses -- 8.3451 14.4394 4.4169 Frc consts -- 0.0954 0.2393 0.1245 IR Inten -- 4.1469 0.3759 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 -0.01 0.10 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 0.01 0.10 0.00 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 5 8 0.14 0.00 0.01 0.52 0.00 0.59 0.00 0.04 0.00 6 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 8 8 0.29 -0.01 0.19 -0.15 0.00 -0.29 0.04 0.05 -0.08 9 8 0.29 0.01 0.19 -0.15 0.00 -0.29 -0.04 0.05 0.08 10 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 11 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 13 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 14 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 15 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.19 0.11 16 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 17 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 18 1 -0.04 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 19 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 20 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 21 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.09 22 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 23 1 -0.24 0.01 -0.05 -0.09 0.00 0.01 -0.22 -0.20 -0.16 7 8 9 A A A Frequencies -- 234.4166 257.2524 359.1418 Red. masses -- 3.8325 1.9146 2.9971 Frc consts -- 0.1241 0.0747 0.2278 IR Inten -- 3.3465 0.1328 2.7612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 0.05 2 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 0.09 0.00 0.13 3 6 -0.04 0.00 0.02 0.01 -0.01 0.01 0.09 0.00 0.13 4 6 -0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 0.05 5 8 -0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 -0.01 6 1 -0.04 0.00 0.02 0.04 -0.01 0.01 0.08 -0.01 0.12 7 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 0.08 0.01 0.12 8 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 0.03 -0.02 -0.03 9 8 -0.06 -0.02 0.07 0.03 -0.02 0.03 0.03 0.02 -0.03 10 6 -0.13 0.00 -0.16 0.13 0.04 0.03 -0.14 0.00 -0.05 11 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 0.10 -0.03 0.04 12 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 -0.08 0.00 -0.12 13 6 0.22 0.00 0.08 0.07 -0.02 0.06 -0.08 0.00 -0.12 14 6 0.07 0.00 -0.10 0.09 0.03 0.03 0.10 0.03 0.04 15 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 -0.33 0.01 0.12 16 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 0.23 -0.06 0.12 17 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 -0.20 0.01 -0.24 18 1 0.39 0.00 0.22 0.16 -0.03 0.12 -0.20 -0.01 -0.24 19 1 0.09 0.00 -0.13 0.15 0.03 0.02 0.23 0.06 0.12 20 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 -0.20 0.00 -0.24 21 6 -0.12 0.00 -0.16 -0.13 0.04 -0.04 -0.14 0.00 -0.05 22 1 -0.22 -0.01 -0.06 -0.41 0.20 0.14 -0.33 -0.01 0.12 23 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 -0.20 0.00 -0.24 10 11 12 A A A Frequencies -- 390.6682 446.4678 500.4005 Red. masses -- 11.0910 7.0231 2.1239 Frc consts -- 0.9973 0.8248 0.3133 IR Inten -- 19.6274 0.0301 0.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 2 6 0.16 0.02 -0.11 0.21 0.02 0.29 0.00 -0.01 -0.04 3 6 0.16 -0.02 -0.11 -0.21 0.02 -0.29 0.00 -0.01 0.04 4 6 0.13 -0.01 -0.12 -0.13 -0.07 -0.26 0.01 0.02 0.04 5 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 6 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 7 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 8 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 9 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 10 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 11 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 12 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 13 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 14 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 15 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 1 0.11 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 17 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 18 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 19 1 0.11 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 20 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 21 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 22 1 -0.10 0.01 0.08 -0.04 0.13 -0.04 0.17 -0.01 -0.16 23 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 13 14 15 A A A Frequencies -- 554.9114 581.9139 601.5991 Red. masses -- 6.2353 5.5735 5.5601 Frc consts -- 1.1312 1.1120 1.1856 IR Inten -- 17.4471 0.4667 1.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 2 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 3 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 4 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 5 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 6 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 7 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 8 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 9 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 10 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 11 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 12 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 13 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 14 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 15 1 0.05 0.05 -0.07 0.00 -0.14 0.19 -0.22 -0.13 0.24 16 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 17 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 18 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 19 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 20 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 21 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 22 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 23 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 16 17 18 A A A Frequencies -- 674.2269 698.0162 734.3507 Red. masses -- 6.7714 12.1742 6.0356 Frc consts -- 1.8136 3.4948 1.9177 IR Inten -- 9.2363 0.8699 4.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.03 0.32 -0.05 -0.39 -0.04 0.09 0.06 0.30 2 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 3 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 4 6 0.27 0.03 0.32 -0.05 0.39 -0.04 -0.09 0.06 -0.30 5 8 -0.12 0.00 -0.16 -0.31 0.00 0.27 0.00 0.03 0.00 6 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 -0.42 -0.22 -0.16 7 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 0.42 -0.22 0.16 8 8 -0.05 0.05 -0.08 0.13 0.38 -0.07 0.09 0.11 0.02 9 8 -0.05 -0.05 -0.08 0.13 -0.38 -0.07 -0.09 0.11 -0.02 10 6 -0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 11 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 12 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 14 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 0.02 15 1 0.05 0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 16 1 -0.23 0.17 -0.13 -0.01 -0.01 0.01 0.12 -0.04 0.10 17 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 18 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 0.03 0.00 0.03 19 1 -0.23 -0.17 -0.13 -0.01 0.01 0.01 -0.12 -0.04 -0.10 20 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 21 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 22 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 23 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 771.5101 802.0349 819.4067 Red. masses -- 5.8176 1.1458 1.2137 Frc consts -- 2.0402 0.4343 0.4801 IR Inten -- 7.6231 72.0142 0.3249 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 2 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 3 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 4 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 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 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 7 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 8 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 11 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 12 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 13 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 14 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 15 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 16 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 17 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.03 0.04 18 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.03 0.04 19 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 20 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 21 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 22 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 23 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 22 23 24 A A A Frequencies -- 877.4354 891.2817 970.8306 Red. masses -- 1.5077 1.1534 1.4801 Frc consts -- 0.6839 0.5398 0.8219 IR Inten -- 1.2835 13.6974 0.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 2 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 3 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 -0.01 0.02 4 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 5 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 -0.07 -0.02 0.38 0.10 0.28 0.41 0.16 0.33 7 1 0.02 -0.07 0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 8 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.02 0.06 0.02 0.01 0.00 0.02 -0.02 0.07 11 6 0.03 0.08 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 12 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 13 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 14 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 15 1 -0.13 -0.03 0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 17 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 0.24 -0.03 0.13 18 1 0.05 -0.01 0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 19 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 -0.17 0.01 -0.14 20 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 21 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 22 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 23 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 25 26 27 A A A Frequencies -- 976.4885 984.5506 996.7906 Red. masses -- 1.3213 1.4625 2.0645 Frc consts -- 0.7423 0.8353 1.2085 IR Inten -- 0.0482 2.7553 0.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 3 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 4 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 5 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 7 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 8 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.03 0.01 0.00 0.01 -0.06 -0.05 0.03 11 6 -0.07 0.04 -0.03 0.01 0.00 0.01 -0.02 0.14 -0.01 12 6 0.02 0.01 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 13 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.08 0.07 14 6 -0.07 -0.04 -0.03 -0.01 0.00 -0.01 0.02 0.14 0.01 15 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 16 1 0.37 -0.06 0.28 -0.15 0.03 -0.06 0.34 0.05 0.29 17 1 -0.20 0.00 -0.14 0.42 -0.04 0.39 -0.02 -0.11 -0.11 18 1 -0.20 0.00 -0.13 -0.42 -0.04 -0.39 0.02 -0.11 0.11 19 1 0.37 0.06 0.28 0.15 0.03 0.06 -0.34 0.05 -0.29 20 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 21 6 0.03 -0.03 -0.03 -0.01 0.00 -0.01 0.06 -0.05 -0.03 22 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 23 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 28 29 30 A A A Frequencies -- 1058.9505 1064.1110 1068.8986 Red. masses -- 1.6397 2.0729 2.1214 Frc consts -- 1.0834 1.3829 1.4281 IR Inten -- 0.0546 1.9169 19.1903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 2 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 3 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 4 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 5 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 6 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.14 -0.46 0.38 0.24 7 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 10 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 11 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 12 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 13 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 14 6 0.06 0.03 0.03 0.01 -0.07 0.07 -0.01 -0.02 0.00 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 16 1 0.16 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 17 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 18 1 0.13 -0.15 -0.06 -0.06 0.16 0.09 -0.08 0.08 0.02 19 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 20 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 21 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 22 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 23 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 31 32 33 A A A Frequencies -- 1096.0650 1099.5418 1101.8407 Red. masses -- 1.1801 5.0121 1.6983 Frc consts -- 0.8353 3.5702 1.2148 IR Inten -- 3.1495 2.9319 9.4476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 2 6 0.05 0.03 -0.04 0.23 0.01 -0.19 -0.04 -0.02 -0.01 3 6 0.05 -0.03 -0.04 0.23 -0.01 -0.19 0.04 -0.02 0.01 4 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 5 8 0.01 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 6 1 -0.32 0.56 0.22 0.36 -0.23 -0.34 0.11 0.09 0.14 7 1 -0.32 -0.56 0.22 0.36 0.23 -0.34 -0.11 0.09 -0.14 8 8 -0.01 -0.03 0.01 -0.06 -0.12 0.04 0.00 -0.01 0.00 9 8 -0.01 0.03 0.01 -0.06 0.12 0.04 0.00 -0.01 0.00 10 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 11 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 12 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 13 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 14 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 15 1 -0.01 0.11 0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 16 1 -0.13 0.01 0.04 -0.15 0.00 0.08 -0.15 0.11 0.02 17 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 18 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 19 1 -0.13 -0.01 0.04 -0.15 0.00 0.08 0.15 0.11 -0.02 20 1 0.02 -0.03 -0.03 0.01 0.00 0.00 0.07 -0.26 -0.12 21 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 22 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 23 1 0.02 0.03 -0.03 0.01 0.00 0.00 -0.07 -0.26 0.12 34 35 36 A A A Frequencies -- 1160.5072 1167.3871 1182.3503 Red. masses -- 1.1584 1.1566 1.2224 Frc consts -- 0.9192 0.9287 1.0068 IR Inten -- 1.3540 3.2461 0.6602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 1 -0.09 0.03 -0.01 0.02 0.00 0.01 -0.08 0.03 -0.02 7 1 -0.09 -0.03 -0.01 -0.02 0.00 -0.01 -0.08 -0.03 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 -0.02 -0.05 11 6 0.03 -0.03 0.01 0.01 0.00 0.01 0.02 0.04 0.04 12 6 0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 0.03 13 6 0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 0.03 14 6 0.03 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.04 0.04 15 1 0.09 -0.39 -0.29 0.01 -0.51 -0.17 0.05 -0.10 -0.11 16 1 -0.12 -0.02 0.08 -0.06 0.00 0.12 0.20 0.05 -0.38 17 1 0.03 -0.01 -0.04 0.01 0.03 -0.01 -0.21 -0.41 0.22 18 1 0.03 0.01 -0.04 -0.01 0.03 0.01 -0.21 0.41 0.22 19 1 -0.12 0.02 0.08 0.06 0.00 -0.12 0.20 -0.05 -0.38 20 1 -0.09 0.35 0.29 -0.07 0.41 0.08 -0.02 0.08 -0.01 21 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 0.02 -0.05 22 1 0.09 0.39 -0.29 -0.01 -0.51 0.17 0.05 0.10 -0.11 23 1 -0.09 -0.35 0.29 0.07 0.41 -0.08 -0.02 -0.08 -0.01 37 38 39 A A A Frequencies -- 1198.5540 1203.2290 1208.0610 Red. masses -- 1.4982 1.5082 1.9883 Frc consts -- 1.2681 1.2865 1.7097 IR Inten -- 95.1670 0.8684 159.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 2 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 3 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 4 6 -0.06 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 5 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.17 0.00 6 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.20 -0.20 -0.11 7 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.20 -0.21 0.11 8 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 11 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 12 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 13 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 14 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 15 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 16 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 17 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 18 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 19 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 20 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 21 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 22 1 -0.01 -0.04 0.04 0.07 0.09 -0.15 0.01 0.02 -0.01 23 1 -0.03 -0.18 0.05 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 40 41 42 A A A Frequencies -- 1242.7746 1304.0076 1335.8289 Red. masses -- 1.1068 2.6327 1.3208 Frc consts -- 1.0071 2.6376 1.3887 IR Inten -- 3.1893 0.0517 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 3 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.00 0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 7 1 0.05 0.00 0.02 0.21 0.57 -0.21 0.02 0.03 0.00 8 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 11 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 12 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 13 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 14 6 -0.01 0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 16 1 0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 17 1 0.03 0.04 -0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 18 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 19 1 0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 20 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 21 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 22 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 23 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 43 44 45 A A A Frequencies -- 1391.4005 1401.4877 1409.8899 Red. masses -- 8.1533 1.1164 3.4976 Frc consts -- 9.3001 1.2920 4.0963 IR Inten -- 220.4156 5.3811 1.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 7 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 8 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 11 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 12 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 13 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 14 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 15 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.08 -0.18 -0.19 16 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 17 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 18 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 19 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 20 1 -0.06 0.04 -0.13 0.23 -0.25 0.40 0.04 -0.27 -0.28 21 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 22 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 23 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.04 0.26 -0.28 46 47 48 A A A Frequencies -- 1415.1416 1442.5513 1470.8639 Red. masses -- 1.1225 2.2911 6.0625 Frc consts -- 1.3245 2.8090 7.7276 IR Inten -- 3.2058 2.8878 95.6809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 4 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 5 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 7 1 0.02 0.01 -0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 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 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 0.00 -0.06 11 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 12 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 13 6 0.01 0.01 -0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 14 6 0.00 0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 15 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.16 16 1 0.00 -0.01 0.02 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 17 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 18 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 19 1 0.00 0.01 0.02 0.05 -0.07 -0.02 -0.13 0.01 -0.11 20 1 -0.23 0.24 -0.40 -0.01 -0.33 -0.32 0.02 -0.11 -0.08 21 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 0.00 -0.06 22 1 0.35 -0.26 -0.19 -0.15 -0.28 0.23 0.04 0.19 -0.16 23 1 -0.23 -0.24 -0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 49 50 51 A A A Frequencies -- 1544.6191 1666.2944 1692.0794 Red. masses -- 4.5884 9.5916 8.3957 Frc consts -- 6.4499 15.6907 14.1627 IR Inten -- 1.9077 14.4799 17.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 -0.01 -0.01 3 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 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 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 7 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 11 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 12 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 13 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 14 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 15 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 16 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 17 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 18 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 19 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 20 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 21 6 -0.03 -0.03 0.08 0.00 -0.02 -0.02 0.03 0.01 -0.08 22 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 23 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 52 53 54 A A A Frequencies -- 2098.3758 2175.7553 2980.9193 Red. masses -- 13.1564 12.8710 1.0869 Frc consts -- 34.1315 35.8990 5.6906 IR Inten -- 632.3910 202.1942 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 4 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 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 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 8 8 -0.15 -0.34 0.11 0.13 0.31 -0.10 0.00 0.00 0.00 9 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 16 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 23 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 55 56 57 A A A Frequencies -- 3003.6029 3072.1485 3073.4001 Red. masses -- 1.0939 1.0478 1.0517 Frc consts -- 5.8147 5.8268 5.8528 IR Inten -- 17.1145 11.7199 4.7134 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 0.06 0.00 0.02 0.02 0.02 -0.03 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 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 1 -0.34 0.19 -0.39 0.30 -0.13 0.30 -0.31 0.14 -0.31 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.38 -0.16 0.14 -0.50 -0.18 0.13 0.49 0.18 -0.13 21 6 0.06 0.00 0.02 0.02 -0.02 -0.03 0.01 -0.03 -0.03 22 1 -0.34 -0.19 -0.39 0.30 0.13 0.30 0.31 0.14 0.31 23 1 -0.38 0.16 0.14 -0.50 0.18 0.13 -0.49 0.17 0.13 58 59 60 A A A Frequencies -- 3165.4119 3166.5838 3187.0865 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3693 6.3691 6.4474 IR Inten -- 57.8389 4.6285 32.3827 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 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 13 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 14 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.10 -0.01 17 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 18 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 19 1 -0.10 0.69 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3197.2961 3224.4321 3230.5370 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5429 6.6193 6.6843 IR Inten -- 59.2178 46.2823 82.9858 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 -0.24 -0.41 0.52 -0.23 -0.41 0.52 7 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.39 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 19 1 -0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 6 and mass 12.00000 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 -- 1479.319362048.810512671.92817 X 1.00000 -0.00001 -0.00252 Y 0.00001 1.00000 -0.00001 Z 0.00252 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.21998 0.88087 0.67545 1 imaginary frequencies ignored. Zero-point vibrational energy 486495.1 (Joules/Mol) 116.27511 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.82 178.29 200.37 241.28 314.69 (Kelvin) 337.27 370.13 516.72 562.08 642.37 719.96 798.39 837.24 865.57 970.06 1004.29 1056.57 1110.03 1153.95 1178.94 1262.43 1282.35 1396.81 1404.95 1416.55 1434.16 1523.59 1531.02 1537.90 1576.99 1581.99 1585.30 1669.71 1679.61 1701.14 1724.45 1731.18 1738.13 1788.07 1876.17 1921.96 2001.91 2016.43 2028.51 2036.07 2075.51 2116.24 2222.36 2397.42 2434.52 3019.09 3130.42 4288.87 4321.51 4420.13 4421.93 4554.32 4556.00 4585.50 4600.19 4639.23 4648.02 Zero-point correction= 0.185296 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149524 Sum of electronic and zero-point Energies= 0.134877 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.248 98.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.287 26.421 Vibration 1 0.597 1.973 4.446 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.461 Vibration 5 0.646 1.813 1.970 Vibration 6 0.654 1.788 1.845 Vibration 7 0.667 1.751 1.680 Vibration 8 0.734 1.556 1.126 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.167392D-68 -68.776265 -158.363203 Total V=0 0.284368D+17 16.453881 37.886461 Vib (Bot) 0.175946D-82 -82.754622 -190.549558 Vib (Bot) 1 0.342218D+01 0.534303 1.230279 Vib (Bot) 2 0.164759D+01 0.216848 0.499312 Vib (Bot) 3 0.146035D+01 0.164457 0.378676 Vib (Bot) 4 0.120261D+01 0.080125 0.184494 Vib (Bot) 5 0.904852D+00 -0.043423 -0.099984 Vib (Bot) 6 0.838570D+00 -0.076461 -0.176057 Vib (Bot) 7 0.756040D+00 -0.121455 -0.279661 Vib (Bot) 8 0.510649D+00 -0.291878 -0.672073 Vib (Bot) 9 0.459329D+00 -0.337876 -0.777988 Vib (Bot) 10 0.385197D+00 -0.414318 -0.954001 Vib (Bot) 11 0.328326D+00 -0.483694 -1.113747 Vib (Bot) 12 0.281472D+00 -0.550565 -1.267724 Vib (Bot) 13 0.261362D+00 -0.582758 -1.341850 Vib (Bot) 14 0.247796D+00 -0.605905 -1.395147 Vib (V=0) 0.298899D+03 2.475525 5.700106 Vib (V=0) 1 0.395852D+01 0.597533 1.375869 Vib (V=0) 2 0.222178D+01 0.346702 0.798311 Vib (V=0) 3 0.204357D+01 0.310391 0.714701 Vib (V=0) 4 0.180241D+01 0.255853 0.589124 Vib (V=0) 5 0.153381D+01 0.185771 0.427753 Vib (V=0) 6 0.147632D+01 0.169180 0.389552 Vib (V=0) 7 0.140642D+01 0.148115 0.341047 Vib (V=0) 8 0.121468D+01 0.084461 0.194478 Vib (V=0) 9 0.117896D+01 0.071498 0.164630 Vib (V=0) 10 0.113117D+01 0.053528 0.123253 Vib (V=0) 11 0.109816D+01 0.040667 0.093638 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106419D+01 0.027019 0.062214 Vib (V=0) 14 0.105804D+01 0.024500 0.056413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008041 13.834025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043582 0.000036894 -0.000000887 2 6 -0.000028204 -0.000027111 0.000031717 3 6 0.000013383 0.000004888 0.000038206 4 6 -0.000060483 -0.000024318 -0.000001302 5 8 0.000054340 0.000000547 0.000029953 6 1 0.000089244 0.000027699 0.000073027 7 1 0.000065052 -0.000023342 0.000058164 8 8 0.000036880 0.000126934 -0.000013666 9 8 0.000028370 -0.000130668 -0.000019496 10 6 -0.000113313 -0.000098624 0.000052853 11 6 -0.000096606 -0.000121605 -0.000044695 12 6 0.000058429 -0.000261825 -0.000086626 13 6 0.000067710 0.000262803 -0.000096766 14 6 -0.000102425 0.000132583 -0.000053666 15 1 0.000045118 0.000015754 0.000029874 16 1 0.000006023 -0.000020653 -0.000004691 17 1 0.000031769 -0.000031879 -0.000036040 18 1 0.000031133 0.000026365 -0.000037122 19 1 0.000006263 0.000023270 -0.000003090 20 1 -0.000021751 -0.000011796 -0.000017631 21 6 -0.000096481 0.000103929 0.000070486 22 1 0.000050011 -0.000006774 0.000014160 23 1 -0.000020881 -0.000003074 0.000017235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262803 RMS 0.000072104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282646 RMS 0.000024416 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 --- -0.02772 0.00030 0.00104 0.00231 0.00280 Eigenvalues --- 0.00282 0.00344 0.00363 0.00614 0.00674 Eigenvalues --- 0.00739 0.00756 0.00766 0.00891 0.01006 Eigenvalues --- 0.01020 0.01103 0.01144 0.01296 0.01357 Eigenvalues --- 0.01437 0.01484 0.01576 0.01758 0.01899 Eigenvalues --- 0.01995 0.02192 0.02701 0.02909 0.02970 Eigenvalues --- 0.03178 0.03458 0.03701 0.03972 0.05122 Eigenvalues --- 0.05332 0.05533 0.05875 0.07397 0.10273 Eigenvalues --- 0.11797 0.13354 0.14399 0.19876 0.21135 Eigenvalues --- 0.23035 0.23886 0.24626 0.25436 0.25859 Eigenvalues --- 0.26800 0.27338 0.28925 0.32232 0.33293 Eigenvalues --- 0.34052 0.35691 0.37121 0.37157 0.41843 Eigenvalues --- 0.60177 0.91391 0.92155 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R10 R20 1 0.31339 0.31200 0.20132 0.19969 0.17750 R4 R14 R11 R25 R26 1 0.17622 0.15859 0.15854 0.14841 0.14633 Angle between quadratic step and forces= 77.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035003 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81232 0.00000 0.00000 -0.00005 -0.00005 2.81227 R2 2.66391 -0.00003 0.00000 -0.00009 -0.00009 2.66382 R3 2.30658 -0.00010 0.00000 -0.00010 -0.00010 2.30648 R4 5.34529 0.00001 0.00000 0.00014 0.00014 5.34543 R5 4.56510 0.00001 0.00000 0.00094 0.00094 4.56604 R6 2.66480 0.00008 0.00000 -0.00008 -0.00008 2.66472 R7 2.06470 0.00003 0.00000 -0.00002 -0.00002 2.06467 R8 4.98012 0.00003 0.00000 -0.00054 -0.00054 4.97958 R9 4.10197 -0.00001 0.00000 -0.00052 -0.00052 4.10145 R10 4.83772 0.00002 0.00000 0.00033 0.00033 4.83805 R11 5.35607 0.00001 0.00000 -0.00087 -0.00087 5.35520 R12 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R13 2.06470 0.00002 0.00000 -0.00002 -0.00002 2.06467 R14 5.35685 0.00001 0.00000 -0.00165 -0.00165 5.35520 R15 4.10204 -0.00001 0.00000 -0.00059 -0.00059 4.10146 R16 4.97995 0.00003 0.00000 -0.00036 -0.00036 4.97959 R17 4.83777 0.00001 0.00000 0.00028 0.00028 4.83805 R18 2.66393 -0.00003 0.00000 -0.00011 -0.00011 2.66382 R19 2.30657 -0.00010 0.00000 -0.00010 -0.00010 2.30648 R20 5.34498 0.00001 0.00000 0.00046 0.00046 5.34543 R21 4.56820 0.00000 0.00000 -0.00218 -0.00218 4.56602 R22 5.21510 -0.00002 0.00000 -0.00315 -0.00315 5.21194 R23 5.21151 -0.00001 0.00000 0.00047 0.00047 5.21197 R24 4.99997 -0.00003 0.00000 -0.00393 -0.00393 4.99604 R25 4.58360 -0.00004 0.00000 -0.00392 -0.00392 4.57968 R26 4.58275 -0.00004 0.00000 -0.00307 -0.00307 4.57969 R27 4.99886 -0.00003 0.00000 -0.00282 -0.00282 4.99604 R28 5.09020 -0.00004 0.00000 -0.00112 -0.00112 5.08908 R29 5.08805 -0.00004 0.00000 0.00104 0.00104 5.08909 R30 2.81505 0.00009 0.00000 0.00019 0.00019 2.81524 R31 2.12803 0.00004 0.00000 0.00012 0.00012 2.12815 R32 2.12411 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R33 2.87594 0.00013 0.00000 0.00037 0.00037 2.87632 R34 2.63484 0.00010 0.00000 0.00015 0.00015 2.63499 R35 2.08290 0.00000 0.00000 0.00005 0.00005 2.08295 R36 2.63893 0.00028 0.00000 0.00056 0.00056 2.63950 R37 2.07762 0.00006 0.00000 0.00011 0.00011 2.07773 R38 2.63481 0.00010 0.00000 0.00018 0.00018 2.63499 R39 2.07763 0.00006 0.00000 0.00010 0.00010 2.07773 R40 2.08290 0.00000 0.00000 0.00005 0.00005 2.08295 R41 2.81502 0.00009 0.00000 0.00022 0.00022 2.81524 R42 2.12803 0.00004 0.00000 0.00012 0.00012 2.12815 R43 2.12411 -0.00001 0.00000 -0.00003 -0.00003 2.12409 A1 1.90326 0.00001 0.00000 0.00003 0.00003 1.90330 A2 2.35345 0.00001 0.00000 0.00012 0.00012 2.35357 A3 1.61196 0.00001 0.00000 -0.00018 -0.00018 1.61178 A4 2.02647 -0.00002 0.00000 -0.00015 -0.00015 2.02631 A5 2.06133 0.00002 0.00000 -0.00010 -0.00010 2.06123 A6 1.84339 0.00000 0.00000 0.00024 0.00024 1.84363 A7 0.83266 0.00002 0.00000 0.00005 0.00005 0.83271 A8 1.86725 -0.00002 0.00000 0.00002 0.00002 1.86726 A9 2.10129 0.00000 0.00000 0.00026 0.00026 2.10155 A10 2.28551 0.00003 0.00000 0.00042 0.00042 2.28593 A11 1.56403 0.00001 0.00000 0.00024 0.00024 1.56427 A12 1.38312 -0.00001 0.00000 0.00022 0.00022 1.38334 A13 2.19828 0.00001 0.00000 0.00051 0.00050 2.19878 A14 1.56814 0.00002 0.00000 0.00013 0.00013 1.56826 A15 1.87494 0.00003 0.00000 0.00022 0.00022 1.87516 A16 2.31591 0.00002 0.00000 0.00017 0.00017 2.31608 A17 1.59043 0.00001 0.00000 0.00012 0.00012 1.59055 A18 1.30501 -0.00002 0.00000 -0.00170 -0.00170 1.30331 A19 2.10260 -0.00001 0.00000 -0.00167 -0.00167 2.10093 A20 0.86224 0.00001 0.00000 0.00004 0.00004 0.86229 A21 0.94438 0.00004 0.00000 0.00024 0.00024 0.94462 A22 0.83678 0.00002 0.00000 0.00012 0.00012 0.83690 A23 1.86734 -0.00002 0.00000 -0.00008 -0.00008 1.86726 A24 2.19834 0.00001 0.00000 0.00045 0.00044 2.19878 A25 1.59058 0.00000 0.00000 -0.00003 -0.00003 1.59055 A26 1.87510 0.00002 0.00000 0.00006 0.00006 1.87516 A27 1.56826 0.00002 0.00000 0.00000 0.00000 1.56826 A28 2.31606 0.00002 0.00000 0.00002 0.00002 2.31608 A29 2.10140 0.00000 0.00000 0.00015 0.00015 2.10155 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:00:33 2012.